Startfile from command line: no_frozen_water.in *********************************************************** * TeraChem v1.9-2020.03-dev * * Hg Version: 7dbe990bfade * * Development Version * * Compiled without textures * * Chemistry at the Speed of Graphics! * *********************************************************** * This program may only be used in connection with * * a valid license from PetaChem, LLC. Use of this program * * or results thereof indicates acceptance of all terms * * and conditions stated in the license and that a valid * * license agreement between the user and PetaChem, LLC * * exists. PetaChem, LLC does not warrant the correctness * * of results or their suitability for any purpose. * * Please email bugs, suggestions, and comments to * * help@petachem.com * * * *********************************************************** *********************************************************** * Compiled by jenkins Wed Mar 4 02:50:30 PST 2020 * * Supported architectures: sm_30 sm_35 sm_52 sm_61 sm_70 * * Cuda compilation tools, release 9.0, V9.0.176 * *********************************************************** Job started Sat Mar 7 13:34:37 2020 On fire-09-04 (available memory: 41177 MB) ######################################### RUNTIME INFO ########################################## terachem no_frozen_water.in NVRM version: NVIDIA UNIX x86_64 Kernel Module 418.39 Sat Feb 9 19:19:37 CST 2019 GCC version: gcc version 4.8.5 20150623 (Red Hat 4.8.5-39) (GCC) linux-vdso.so.1 => (0x00007ffca0199000) libcurl.so.4 => /usr/lib64/libcurl.so.4 (0x00007ff0ea234000) libdftbplus.so => /global/software/TeraChem/2020.03-intel-2017.0.098-MPICH2-1.4.1p1-CUDA-9.0.176/lib/libdftbplus.so (0x00007ff0e9d48000) libfsockets.so => /global/software/TeraChem/2020.03-intel-2017.0.098-MPICH2-1.4.1p1-CUDA-9.0.176/lib/libfsockets.so (0x00007ff0e9b43000) libxmlf90.so => /global/software/TeraChem/2020.03-intel-2017.0.098-MPICH2-1.4.1p1-CUDA-9.0.176/lib/libxmlf90.so (0x00007ff0e991f000) libOpenMM.so => /global/software/OpenMM/7.4.1-intel-2017.0.098-CUDA-9.0.176/lib/libOpenMM.so (0x00007ff0e92bd000) libprotobuf.so.12 => /global/software/protobuf/3.2.0-intel-2017.0.098/lib/libprotobuf.so.12 (0x00007ff0e8d56000) libgpubox.so.1 => /global/software/TeraChem/2020.03-intel-2017.0.098-MPICH2-1.4.1p1-CUDA-9.0.176/lib/libgpubox.so.1 (0x00007ff0e8b43000) libtensorbox.so.1 => /global/software/TeraChem/2020.03-intel-2017.0.098-MPICH2-1.4.1p1-CUDA-9.0.176/lib/libtensorbox.so.1 (0x00007ff0e892d000) libmoleculebox.so.1 => /global/software/TeraChem/2020.03-intel-2017.0.098-MPICH2-1.4.1p1-CUDA-9.0.176/lib/libmoleculebox.so.1 (0x00007ff0e871a000) libintbox.so.1 => /global/software/TeraChem/2020.03-intel-2017.0.098-MPICH2-1.4.1p1-CUDA-9.0.176/lib/libintbox.so.1 (0x00007ff0c414b000) libthcbox.so.1 => /global/software/TeraChem/2020.03-intel-2017.0.098-MPICH2-1.4.1p1-CUDA-9.0.176/lib/libthcbox.so.1 (0x00007ff0c249f000) libgridbox.so.1 => /global/software/TeraChem/2020.03-intel-2017.0.098-MPICH2-1.4.1p1-CUDA-9.0.176/lib/libgridbox.so.1 (0x00007ff0c1f42000) libdftbox.so.1 => /global/software/TeraChem/2020.03-intel-2017.0.098-MPICH2-1.4.1p1-CUDA-9.0.176/lib/libdftbox.so.1 (0x00007ff0c1c54000) libcibox.so.1 => /global/software/TeraChem/2020.03-intel-2017.0.098-MPICH2-1.4.1p1-CUDA-9.0.176/lib/libcibox.so.1 (0x00007ff0c1539000) libccbox.so.1 => /global/software/TeraChem/2020.03-intel-2017.0.098-MPICH2-1.4.1p1-CUDA-9.0.176/lib/libccbox.so.1 (0x00007ff0c119f000) libsandboxbox.so.1 => /global/software/TeraChem/2020.03-intel-2017.0.098-MPICH2-1.4.1p1-CUDA-9.0.176/lib/libsandboxbox.so.1 (0x00007ff0c0f9c000) libsqmbox.so.1 => /global/software/TeraChem/2020.03-intel-2017.0.098-MPICH2-1.4.1p1-CUDA-9.0.176/lib/libsqmbox.so.1 (0x00007ff0c0a6d000) libcuda.so.1 => /usr/lib64/libcuda.so.1 (0x00007ff0bf917000) libcudart.so.9.0 => /global/software/TeraChem/2020.03-intel-2017.0.098-MPICH2-1.4.1p1-CUDA-9.0.176/lib/libcudart.so.9.0 (0x00007ff0bf6aa000) libcublas.so.9.0 => /global/software/TeraChem/2020.03-intel-2017.0.098-MPICH2-1.4.1p1-CUDA-9.0.176/lib/libcublas.so.9.0 (0x00007ff0bc273000) libcufft.so.9.0 => /global/software/TeraChem/2020.03-intel-2017.0.098-MPICH2-1.4.1p1-CUDA-9.0.176/lib/libcufft.so.9.0 (0x00007ff0b41d2000) libcusparse.so.9.0 => /global/software/TeraChem/2020.03-intel-2017.0.098-MPICH2-1.4.1p1-CUDA-9.0.176/lib/libcusparse.so.9.0 (0x00007ff0b0a6b000) libcrypto.so.10 => /usr/lib64/libcrypto.so.10 (0x00007ff0b0608000) libssl.so.10 => /usr/lib64/libssl.so.10 (0x00007ff0b0396000) libstdc++.so.6 => /usr/lib64/libstdc++.so.6 (0x00007ff0b008f000) libm.so.6 => /usr/lib64/libm.so.6 (0x00007ff0afd8c000) libcilkrts.so.5 => /global/software/ifort/2016.0.109/compilers_and_libraries_2016.0.109/linux/compiler/lib/intel64/libcilkrts.so.5 (0x00007ff0afb4b000) libgcc_s.so.1 => /usr/lib64/libgcc_s.so.1 (0x00007ff0af935000) libpthread.so.0 => /usr/lib64/libpthread.so.0 (0x00007ff0af718000) libc.so.6 => /usr/lib64/libc.so.6 (0x00007ff0af34a000) /lib64/ld-linux-x86-64.so.2 (0x00007ff0ea4b3000) libdl.so.2 => /usr/lib64/libdl.so.2 (0x00007ff0af146000) libidn.so.11 => /usr/lib64/libidn.so.11 (0x00007ff0aef12000) libssh2.so.1 => /usr/lib64/libssh2.so.1 (0x00007ff0aece5000) libssl3.so => /usr/lib64/libssl3.so (0x00007ff0aea8c000) libsmime3.so => /usr/lib64/libsmime3.so (0x00007ff0ae863000) libnss3.so => /usr/lib64/libnss3.so (0x00007ff0ae534000) libnssutil3.so => /usr/lib64/libnssutil3.so (0x00007ff0ae304000) libplds4.so => /usr/lib64/libplds4.so (0x00007ff0ae0ff000) libplc4.so => /usr/lib64/libplc4.so (0x00007ff0adefa000) libnspr4.so => /usr/lib64/libnspr4.so (0x00007ff0adcbc000) libgssapi_krb5.so.2 => /usr/lib64/libgssapi_krb5.so.2 (0x00007ff0ada6e000) libkrb5.so.3 => /usr/lib64/libkrb5.so.3 (0x00007ff0ad785000) libk5crypto.so.3 => /usr/lib64/libk5crypto.so.3 (0x00007ff0ad552000) libcom_err.so.2 => /usr/lib64/libcom_err.so.2 (0x00007ff0ad34d000) liblber-2.4.so.2 => /usr/lib64/liblber-2.4.so.2 (0x00007ff0ad13e000) libldap-2.4.so.2 => /usr/lib64/libldap-2.4.so.2 (0x00007ff0acee9000) libz.so.1 => /usr/lib64/libz.so.1 (0x00007ff0accd2000) libifport.so.5 => /global/software/ifort/2016.0.109/compilers_and_libraries_2016.0.109/linux/compiler/lib/intel64/libifport.so.5 (0x00007ff0acaa3000) libifcoremt.so.5 => /global/software/ifort/2016.0.109/compilers_and_libraries_2016.0.109/linux/compiler/lib/intel64/libifcoremt.so.5 (0x00007ff0ac710000) libimf.so => /global/software/imkl/11.3.0.109-iimpi-2016.0.109/lib/intel64/libimf.so (0x00007ff0ac218000) libsvml.so => /global/software/imkl/11.3.0.109-iimpi-2016.0.109/lib/intel64/libsvml.so (0x00007ff0ab359000) libiomp5.so => /global/software/imkl/11.3.0.109-iimpi-2016.0.109/lib/intel64/libiomp5.so (0x00007ff0ab017000) libintlc.so.5 => /global/software/imkl/11.3.0.109-iimpi-2016.0.109/lib/intel64/libintlc.so.5 (0x00007ff0aadb8000) librt.so.1 => /usr/lib64/librt.so.1 (0x00007ff0aabaf000) libirng.so => /global/software/imkl/11.3.0.109-iimpi-2016.0.109/lib/intel64/libirng.so (0x00007ff0aa9a7000) libnvidia-fatbinaryloader.so.418.39 => /usr/lib64/libnvidia-fatbinaryloader.so.418.39 (0x00007ff0aa758000) libkrb5support.so.0 => /usr/lib64/libkrb5support.so.0 (0x00007ff0aa547000) libkeyutils.so.1 => /usr/lib64/libkeyutils.so.1 (0x00007ff0aa343000) libresolv.so.2 => /usr/lib64/libresolv.so.2 (0x00007ff0aa129000) libsasl2.so.3 => /usr/lib64/libsasl2.so.3 (0x00007ff0a9f0c000) libselinux.so.1 => /usr/lib64/libselinux.so.1 (0x00007ff0a9ce4000) libcrypt.so.1 => /usr/lib64/libcrypt.so.1 (0x00007ff0a9aad000) libpcre.so.1 => /usr/lib64/libpcre.so.1 (0x00007ff0a984b000) libfreebl3.so => /usr/lib64/libfreebl3.so (0x00007ff0a9647000) ################################################################################################# Cannot find license.dat file in the TeraChem installation directory /global/software/TeraChem/2020.03-intel-2017.0.098-MPICH2-1.4.1p1-CUDA-9.0.176 TRYING THE NETWORK LICENSE... Connecting to license server '54.208.252.40' port '8877'... Connected! Checking your license... ************************************************************** Greetings, Martinez Group! You have 1000 licenses in total IN USE: 17 AVAILABLE: 983 ************************************************************** Jobname: I45 Scratch directory: scr_no_frozen_water Random number seed: 761230203 XYZ coordinates I45.rst7 Amber prmtop file GYC-A_spcfw_sphere.prmtop QM index file qmindices.dat Molden File Output: scr_no_frozen_water/I45.molden Using basis set: 6-31gs Initial guess for CASSCF will be loaded from c0.casscf dmrgstart not found cibox_start not found Spin multiplicity: 1 DIIS will use up to 10 vectors. Condition number limit for the DIIS overlap matrix is 0 WF convergence threshold: 1.00e+04 Using DIIS algorithm to converge WF Maximum number of SCF iterations: 0 Incremental fock with rebuild every 8 iterations Will switch to conventional Fock if diffuse functions are detected X-matrix tolerance: 1.00e-04 PRECISION: DOUBLE Using fractional orbital occupations Fractional occupations determined by gaussian broadening 55 occupied orbitals will have integer occupation 3 occupied orbitals will have fractional occupation kT is set to 0.300 a.u. DFT Functional requested: hf Method: Hartree-Fock with dispersion correction Wavefunction: RESTRICTED DFT-D code reimplemented following the code by S.Grimme, University Bonn based on DFTD3 V3.2 Rev 0 Please cite DFT-D3 work done with this code as: S. Grimme, J. Antony, S. Ehrlich and H. Krieg, J. Chem. Phys. 132 (2010), 154104 If used with BJ-damping cite also S. Grimme, S. Ehrlich and L. Goerigk, J. Comput. Chem. 32 (2011), 1456-1465 For DFT-D2 the reference is S. Grimme, J. Comput. Chem., 27 (2006), 1787-1799 Initial guess generated by maximum overlap Using OpenMM. QM/MM is enabled. The energies and gradients will have MM components, but this will be computed by OpenMM. ******************************************** ******* RUNNING GEOMETRY OPTMIZATION ******* ******************************************** Geometry optimization parameters: Max number of optimization cycles: 2000 Convergence threshold (Max grad component): 4.50e-04 Convergence threshold (energy change): 1.00e-06 Optimization will be performed in internal (Hybrid-DLC) coordinates Maximum of RMSD change allowed between steps is 0.500000 using L-BFGS method Optimization checkpoint file will be dumped every 10 cycles Atomic displacement in finite-difference Hessian (Bohr) 0.003000 Each step will be scaled by 1.00 Maximum step size in internal coordinates 0.50 Minimization SCF guess will be regenerated every 10 steps Job started from scratch SCF: Initial guess is taken from previous step *************WARNING*************** Unrecognized or unnecessary keywords: These are being ignored. casscfmicroconvthre 1e-2 casscfmacroconvthre 1e-2 *********************************** using 1 out of 1 CUDA devices Device 0: TITAN X (Pascal), 12196MB, CC 6.1 -- CPU THREAD 0 ------------------------------------------------------------------- Compiled with MAGMA support. MAGMA parameters: Matrices larger than 5000 square will be treated with MAGMA (Change by setting the MagmaMinN environment variable) Magma will use 1 out of 1 GPUs (Change by setting the MagmaNGPUs environment variable) ------------------------------------------------------------------- CPU Memory Available: 18111.38 MegaWords GPU Memory Available: 1268.51 MegaWords Maximum recommended basis set size: 13300 basis functions (limited by GPU memory) ------------------------------------------------------------------- REMARK Using OpenMM platform CPU Made it passed OpenMM system construction Number of QM atoms: 27 (including 0 link atoms) Number of MM atoms: 6001 Using d-functions. Configuring GPUs accordingly. 0: CUBLAS initialized, available GPU memory: 9277MB Basis set: 6-31gs Total atoms: 27 Total charge: -1 Total electrons: 114 (57-alpha, 57-beta) Number electrons modeled by ECPs: 0 Total orbitals: 262 Total AO shells: 118 (70 S-shells; 32 P-shells; 16 D-shells; 0 F-shells; 0 G-shells) Spin multiplicity: 1 Nuclear repulsion energy (QM atoms): 997.174626569671 a.u. Number of MM atoms: 6001 Total charge from MM point charges: 1.00e ------------------------------------------------------- 0 additional frames found in ------------------------------------------------------- *********************************************************************** ** ** ** DL-FIND ** ** Geometry Optimisation ** ** written by Johannes Kaestner, in 2006 ** ** Copyright: STFC Daresbury Laboratory ** ** Revision: 406 $ ** ** ** *********************************************************************** Residue member list: 0 : 1 1 1 1 1 1 1 1 1 1 10 : 1 1 1 1 1 1 1 1 1 1 20 : 1 1 1 1 1 1 1 2 3 3 30 : 3 4 4 4 5 5 5 6 6 6 40 : 7 7 7 8 8 8 9 9 9 10 50 : 10 10 11 11 11 12 12 12 13 13 60 : 13 14 14 14 15 15 15 16 16 16 70 : 17 17 17 18 18 18 19 19 19 20 80 : 20 20 21 21 21 22 22 22 23 23 90 : 23 24 24 24 25 25 25 26 26 26 100 : 27 27 27 28 28 28 29 29 29 30 110 : 30 30 31 31 31 32 32 32 33 33 120 : 33 34 34 34 35 35 35 36 36 36 130 : 37 37 37 38 38 38 39 39 39 40 140 : 40 40 41 41 41 42 42 42 43 43 150 : 43 44 44 44 45 45 45 46 46 46 160 : 47 47 47 48 48 48 49 49 49 50 170 : 50 50 51 51 51 52 52 52 53 53 180 : 53 54 54 54 55 55 55 56 56 56 190 : 57 57 57 58 58 58 59 59 59 60 200 : 60 60 61 61 61 62 62 62 63 63 210 : 63 64 64 64 65 65 65 66 66 66 220 : 67 67 67 68 68 68 69 69 69 70 230 : 70 70 71 71 71 72 72 72 73 73 240 : 73 74 74 74 75 75 75 76 76 76 250 : 77 77 77 78 78 78 79 79 79 80 260 : 80 80 81 81 81 82 82 82 83 83 270 : 83 84 84 84 85 85 85 86 86 86 280 : 87 87 87 88 88 88 89 89 89 90 290 : 90 90 91 91 91 92 92 92 93 93 300 : 93 94 94 94 95 95 95 96 96 96 310 : 97 97 97 98 98 98 99 99 99 100 320 : 100 100 101 101 101 102 102 102 103 103 330 : 103 2 2 2 104 104 104 105 105 105 340 : 106 106 106 107 107 107 108 108 108 109 350 : 109 109 110 110 110 111 111 111 112 112 360 : 112 113 113 113 114 114 114 115 115 115 370 : 116 116 116 117 117 117 118 118 118 119 380 : 119 119 120 120 120 121 121 121 122 122 390 : 122 123 123 123 124 124 124 125 125 125 400 : 126 126 126 127 127 127 128 128 128 129 410 : 129 129 130 130 130 131 131 131 132 132 420 : 132 133 133 133 134 134 134 135 135 135 430 : 136 136 136 137 137 137 138 138 138 139 440 : 139 139 140 140 140 141 141 141 142 142 450 : 142 143 143 143 144 144 144 145 145 145 460 : 146 146 146 147 147 147 148 148 148 149 470 : 149 149 150 150 150 151 151 151 152 152 480 : 152 153 153 153 154 154 154 155 155 155 490 : 156 156 156 157 157 157 158 158 158 159 500 : 159 159 160 160 160 161 161 161 162 162 510 : 162 163 163 163 164 164 164 165 165 165 520 : 166 166 166 167 167 167 168 168 168 169 530 : 169 169 170 170 170 171 171 171 172 172 540 : 172 173 173 173 174 174 174 175 175 175 550 : 176 176 176 177 177 177 178 178 178 179 560 : 179 179 180 180 180 181 181 181 182 182 570 : 182 183 183 183 184 184 184 185 185 185 580 : 186 186 186 187 187 187 188 188 188 189 590 : 189 189 190 190 190 191 191 191 192 192 600 : 192 193 193 193 194 194 194 195 195 195 610 : 196 196 196 197 197 197 198 198 198 199 620 : 199 199 200 200 200 201 201 201 202 202 630 : 202 203 203 203 204 204 204 205 205 205 640 : 206 206 206 207 207 207 208 208 208 209 650 : 209 209 210 210 210 211 211 211 212 212 660 : 212 213 213 213 214 214 214 215 215 215 670 : 216 216 216 217 217 217 218 218 218 219 680 : 219 219 220 220 220 221 221 221 222 222 690 : 222 223 223 223 224 224 224 225 225 225 700 : 226 226 226 227 227 227 228 228 228 229 710 : 229 229 230 230 230 231 231 231 232 232 720 : 232 233 233 233 234 234 234 235 235 235 730 : 236 236 236 237 237 237 238 238 238 239 740 : 239 239 240 240 240 241 241 241 242 242 750 : 242 243 243 243 244 244 244 245 245 245 760 : 246 246 246 247 247 247 248 248 248 249 770 : 249 249 250 250 250 251 251 251 252 252 780 : 252 253 253 253 254 254 254 255 255 255 790 : 256 256 256 257 257 257 258 258 258 259 800 : 259 259 260 260 260 261 261 261 262 262 810 : 262 263 263 263 264 264 264 265 265 265 820 : 266 266 266 267 267 267 268 268 268 269 830 : 269 269 270 270 270 271 271 271 272 272 840 : 272 273 273 273 274 274 274 275 275 275 850 : 276 276 276 277 277 277 278 278 278 279 860 : 279 279 280 280 280 281 281 281 282 282 870 : 282 283 283 283 284 284 284 285 285 285 880 : 286 286 286 287 287 287 288 288 288 289 890 : 289 289 290 290 290 291 291 291 292 292 900 : 292 293 293 293 294 294 294 295 295 295 910 : 296 296 296 297 297 297 298 298 298 299 920 : 299 299 300 300 300 301 301 301 302 302 930 : 302 303 303 303 304 304 304 305 305 305 940 : 306 306 306 307 307 307 308 308 308 309 950 : 309 309 310 310 310 311 311 311 312 312 960 : 312 313 313 313 314 314 314 315 315 315 970 : 316 316 316 317 317 317 318 318 318 319 980 : 319 319 320 320 320 321 321 321 322 322 990 : 322 323 323 323 324 324 324 325 325 325 1000 : 326 326 326 327 327 327 328 328 328 329 1010 : 329 329 330 330 330 331 331 331 332 332 1020 : 332 333 333 333 334 334 334 335 335 335 1030 : 336 336 336 337 337 337 338 338 338 339 1040 : 339 339 340 340 340 341 341 341 342 342 1050 : 342 343 343 343 344 344 344 345 345 345 1060 : 346 346 346 347 347 347 348 348 348 349 1070 : 349 349 350 350 350 351 351 351 352 352 1080 : 352 353 353 353 354 354 354 355 355 355 1090 : 356 356 356 357 357 357 358 358 358 359 1100 : 359 359 360 360 360 361 361 361 362 362 1110 : 362 363 363 363 364 364 364 365 365 365 1120 : 366 366 366 367 367 367 368 368 368 369 1130 : 369 369 370 370 370 371 371 371 372 372 1140 : 372 373 373 373 374 374 374 375 375 375 1150 : 376 376 376 377 377 377 378 378 378 379 1160 : 379 379 380 380 380 381 381 381 382 382 1170 : 382 383 383 383 384 384 384 385 385 385 1180 : 386 386 386 387 387 387 388 388 388 389 1190 : 389 389 390 390 390 391 391 391 392 392 1200 : 392 393 393 393 394 394 394 395 395 395 1210 : 396 396 396 397 397 397 398 398 398 399 1220 : 399 399 400 400 400 401 401 401 402 402 1230 : 402 403 403 403 404 404 404 405 405 405 1240 : 406 406 406 407 407 407 408 408 408 409 1250 : 409 409 410 410 410 411 411 411 412 412 1260 : 412 413 413 413 414 414 414 415 415 415 1270 : 416 416 416 417 417 417 418 418 418 419 1280 : 419 419 420 420 420 421 421 421 422 422 1290 : 422 423 423 423 424 424 424 2 2 2 1300 : 425 425 425 426 426 426 427 427 427 428 1310 : 428 428 429 429 429 430 430 430 431 431 1320 : 431 432 432 432 433 433 433 434 434 434 1330 : 435 435 435 436 436 436 437 437 437 438 1340 : 438 438 439 439 439 440 440 440 441 441 1350 : 441 442 442 442 443 443 443 444 444 444 1360 : 445 445 445 446 446 446 447 447 447 448 1370 : 448 448 449 449 449 450 450 450 451 451 1380 : 451 452 452 452 453 453 453 454 454 454 1390 : 455 455 455 456 456 456 457 457 457 458 1400 : 458 458 459 459 459 460 460 460 461 461 1410 : 461 462 462 462 463 463 463 464 464 464 1420 : 465 465 465 466 466 466 467 467 467 468 1430 : 468 468 469 469 469 470 470 470 471 471 1440 : 471 472 472 472 473 473 473 474 474 474 1450 : 475 475 475 476 476 476 477 477 477 478 1460 : 478 478 479 479 479 480 480 480 481 481 1470 : 481 482 482 482 483 483 483 484 484 484 1480 : 485 485 485 486 486 486 487 487 487 488 1490 : 488 488 489 489 489 490 490 490 491 491 1500 : 491 492 492 492 493 493 493 494 494 494 1510 : 495 495 495 496 496 496 497 497 497 498 1520 : 498 498 499 499 499 500 500 500 501 501 1530 : 501 502 502 502 503 503 503 504 504 504 1540 : 505 505 505 506 506 506 507 507 507 508 1550 : 508 508 509 509 509 510 510 510 511 511 1560 : 511 512 512 512 513 513 513 514 514 514 1570 : 515 515 515 516 516 516 517 517 517 518 1580 : 518 518 519 519 519 520 520 520 521 521 1590 : 521 522 522 522 523 523 523 524 524 524 1600 : 525 525 525 526 526 526 527 527 527 528 1610 : 528 528 529 529 529 530 530 530 531 531 1620 : 531 532 532 532 533 533 533 534 534 534 1630 : 535 535 535 536 536 536 537 537 537 538 1640 : 538 538 539 539 539 540 540 540 541 541 1650 : 541 542 542 542 543 543 543 544 544 544 1660 : 545 545 545 546 546 546 547 547 547 548 1670 : 548 548 549 549 549 550 550 550 551 551 1680 : 551 552 552 552 553 553 553 554 554 554 1690 : 555 555 555 556 556 556 557 557 557 558 1700 : 558 558 559 559 559 560 560 560 561 561 1710 : 561 562 562 562 563 563 563 564 564 564 1720 : 565 565 565 566 566 566 567 567 567 568 1730 : 568 568 569 569 569 570 570 570 571 571 1740 : 571 572 572 572 573 573 573 574 574 574 1750 : 575 575 575 576 576 576 577 577 577 578 1760 : 578 578 579 579 579 580 580 580 581 581 1770 : 581 582 582 582 583 583 583 584 584 584 1780 : 585 585 585 586 586 586 587 587 587 588 1790 : 588 588 589 589 589 590 590 590 591 591 1800 : 591 592 592 592 593 593 593 594 594 594 1810 : 595 595 595 596 596 596 597 597 597 598 1820 : 598 598 599 599 599 600 600 600 601 601 1830 : 601 602 602 602 603 603 603 604 604 604 1840 : 605 605 605 606 606 606 607 607 607 608 1850 : 608 608 609 609 609 610 610 610 611 611 1860 : 611 612 612 612 613 613 613 614 614 614 1870 : 615 615 615 616 616 616 617 617 617 618 1880 : 618 618 619 619 619 620 620 620 621 621 1890 : 621 622 622 622 623 623 623 624 624 624 1900 : 625 625 625 626 626 626 627 627 627 628 1910 : 628 628 629 629 629 630 630 630 631 631 1920 : 631 632 632 632 633 633 633 634 634 634 1930 : 635 635 635 636 636 636 637 637 637 638 1940 : 638 638 639 639 639 640 640 640 641 641 1950 : 641 642 642 642 643 643 643 644 644 644 1960 : 645 645 645 646 646 646 647 647 647 648 1970 : 648 648 649 649 649 650 650 650 651 651 1980 : 651 652 652 652 653 653 653 654 654 654 1990 : 655 655 655 656 656 656 657 657 657 658 2000 : 658 658 659 659 659 660 660 660 661 661 2010 : 661 662 662 662 663 663 663 664 664 664 2020 : 665 665 665 666 666 666 667 667 667 668 2030 : 668 668 669 669 669 670 670 670 671 671 2040 : 671 672 672 672 673 673 673 674 674 674 2050 : 675 675 675 676 676 676 677 677 677 678 2060 : 678 678 679 679 679 680 680 680 681 681 2070 : 681 682 682 682 683 683 683 684 684 684 2080 : 685 685 685 686 686 686 687 687 687 688 2090 : 688 688 689 689 689 690 690 690 691 691 2100 : 691 692 692 692 693 693 693 694 694 694 2110 : 695 695 695 696 696 696 697 697 697 698 2120 : 698 698 699 699 699 700 700 700 701 701 2130 : 701 702 702 702 703 703 703 704 704 704 2140 : 705 705 705 706 706 706 707 707 707 708 2150 : 708 708 709 709 709 710 710 710 711 711 2160 : 711 712 712 712 713 713 713 714 714 714 2170 : 715 715 715 716 716 716 717 717 717 718 2180 : 718 718 719 719 719 720 720 720 721 721 2190 : 721 722 722 722 723 723 723 724 724 724 2200 : 725 725 725 726 726 726 727 727 727 728 2210 : 728 728 729 729 729 730 730 730 731 731 2220 : 731 732 732 732 733 733 733 734 734 734 2230 : 735 735 735 736 736 736 737 737 737 738 2240 : 738 738 739 739 739 740 740 740 741 741 2250 : 741 742 742 742 743 743 743 744 744 744 2260 : 745 745 745 746 746 746 747 747 747 748 2270 : 748 748 749 749 749 750 750 750 751 751 2280 : 751 752 752 752 753 753 753 754 754 754 2290 : 755 755 755 756 756 756 757 757 757 758 2300 : 758 758 759 759 759 760 760 760 761 761 2310 : 761 762 762 762 763 763 763 764 764 764 2320 : 765 765 765 766 766 766 767 767 767 768 2330 : 768 768 769 769 769 770 770 770 771 771 2340 : 771 772 772 772 773 773 773 774 774 774 2350 : 775 775 775 776 776 776 777 777 777 778 2360 : 778 778 779 779 779 780 780 780 781 781 2370 : 781 782 782 782 783 783 783 784 784 784 2380 : 785 785 785 786 786 786 787 787 787 788 2390 : 788 788 789 789 789 790 790 790 791 791 2400 : 791 792 792 792 793 793 793 794 794 794 2410 : 795 795 795 796 796 796 797 797 797 798 2420 : 798 798 799 799 799 800 800 800 801 801 2430 : 801 802 802 802 803 803 803 804 804 804 2440 : 805 805 805 806 806 806 807 807 807 808 2450 : 808 808 809 809 809 810 810 810 811 811 2460 : 811 812 812 812 813 813 813 814 814 814 2470 : 815 815 815 816 816 816 817 817 817 818 2480 : 818 818 819 819 819 820 820 820 821 821 2490 : 821 822 822 822 823 823 823 824 824 824 2500 : 825 825 825 826 826 826 827 827 827 828 2510 : 828 828 829 829 829 830 830 830 831 831 2520 : 831 832 832 832 833 833 833 834 834 834 2530 : 835 835 835 836 836 836 837 837 837 838 2540 : 838 838 839 839 839 840 840 840 841 841 2550 : 841 842 842 842 843 843 843 844 844 844 2560 : 845 845 845 846 846 846 847 847 847 848 2570 : 848 848 849 849 849 850 850 850 851 851 2580 : 851 852 852 852 853 853 853 854 854 854 2590 : 855 855 855 856 856 856 857 857 857 858 2600 : 858 858 859 859 859 860 860 860 861 861 2610 : 861 862 862 862 863 863 863 864 864 864 2620 : 865 865 865 866 866 866 867 867 867 868 2630 : 868 868 869 869 869 870 870 870 871 871 2640 : 871 872 872 872 873 873 873 874 874 874 2650 : 875 875 875 876 876 876 877 877 877 878 2660 : 878 878 879 879 879 880 880 880 881 881 2670 : 881 882 882 882 883 883 883 884 884 884 2680 : 885 885 885 886 886 886 887 887 887 888 2690 : 888 888 889 889 889 890 890 890 891 891 2700 : 891 892 892 892 893 893 893 894 894 894 2710 : 895 895 895 896 896 896 897 897 897 898 2720 : 898 898 899 899 899 900 900 900 901 901 2730 : 901 902 902 902 903 903 903 904 904 904 2740 : 905 905 905 906 906 906 907 907 907 908 2750 : 908 908 909 909 909 910 910 910 911 911 2760 : 911 912 912 912 913 913 913 914 914 914 2770 : 915 915 915 916 916 916 917 917 917 918 2780 : 918 918 919 919 919 920 920 920 921 921 2790 : 921 922 922 922 923 923 923 924 924 924 2800 : 925 925 925 926 926 926 927 927 927 928 2810 : 928 928 929 929 929 930 930 930 931 931 2820 : 931 932 932 932 933 933 933 934 934 934 2830 : 935 935 935 936 936 936 937 937 937 938 2840 : 938 938 939 939 939 2 2 2 940 940 2850 : 940 941 941 941 942 942 942 943 943 943 2860 : 944 944 944 945 945 945 946 946 946 947 2870 : 947 947 948 948 948 2 2 2 949 949 2880 : 949 950 950 950 951 951 951 952 952 952 2890 : 953 953 953 954 954 954 955 955 955 956 2900 : 956 956 957 957 957 958 958 958 959 959 2910 : 959 960 960 960 961 961 961 962 962 962 2920 : 963 963 963 964 964 964 965 965 965 966 2930 : 966 966 967 967 967 968 968 968 969 969 2940 : 969 970 970 970 971 971 971 972 972 972 2950 : 973 973 973 974 974 974 975 975 975 976 2960 : 976 976 977 977 977 978 978 978 979 979 2970 : 979 980 980 980 981 981 981 982 982 982 2980 : 983 983 983 984 984 984 985 985 985 986 2990 : 986 986 987 987 987 988 988 988 989 989 3000 : 989 990 990 990 991 991 991 992 992 992 3010 : 993 993 993 994 994 994 995 995 995 996 3020 : 996 996 997 997 997 998 998 998 999 999 3030 : 999 1000 1000 1000 1001 1001 1001 1002 1002 1002 3040 : 1003 1003 1003 1004 1004 1004 1005 1005 1005 1006 3050 : 1006 1006 1007 1007 1007 1008 1008 1008 1009 1009 3060 : 1009 1010 1010 1010 1011 1011 1011 1012 1012 1012 3070 : 1013 1013 1013 1014 1014 1014 1015 1015 1015 1016 3080 : 1016 1016 1017 1017 1017 1018 1018 1018 1019 1019 3090 : 1019 1020 1020 1020 1021 1021 1021 1022 1022 1022 3100 : 1023 1023 1023 1024 1024 1024 1025 1025 1025 1026 3110 : 1026 1026 1027 1027 1027 1028 1028 1028 1029 1029 3120 : 1029 1030 1030 1030 1031 1031 1031 1032 1032 1032 3130 : 1033 1033 1033 1034 1034 1034 1035 1035 1035 1036 3140 : 1036 1036 1037 1037 1037 1038 1038 1038 1039 1039 3150 : 1039 1040 1040 1040 1041 1041 1041 1042 1042 1042 3160 : 1043 1043 1043 1044 1044 1044 1045 1045 1045 1046 3170 : 1046 1046 1047 1047 1047 1048 1048 1048 1049 1049 3180 : 1049 1050 1050 1050 1051 1051 1051 1052 1052 1052 3190 : 1053 1053 1053 1054 1054 1054 1055 1055 1055 1056 3200 : 1056 1056 1057 1057 1057 1058 1058 1058 1059 1059 3210 : 1059 1060 1060 1060 1061 1061 1061 1062 1062 1062 3220 : 1063 1063 1063 1064 1064 1064 1065 1065 1065 1066 3230 : 1066 1066 1067 1067 1067 1068 1068 1068 1069 1069 3240 : 1069 1070 1070 1070 1071 1071 1071 1072 1072 1072 3250 : 1073 1073 1073 1074 1074 1074 1075 1075 1075 1076 3260 : 1076 1076 1077 1077 1077 1078 1078 1078 1079 1079 3270 : 1079 1080 1080 1080 1081 1081 1081 1082 1082 1082 3280 : 1083 1083 1083 1084 1084 1084 1085 1085 1085 1086 3290 : 1086 1086 1087 1087 1087 1088 1088 1088 1089 1089 3300 : 1089 1090 1090 1090 1091 1091 1091 1092 1092 1092 3310 : 1093 1093 1093 1094 1094 1094 1095 1095 1095 1096 3320 : 1096 1096 1097 1097 1097 1098 1098 1098 1099 1099 3330 : 1099 1100 1100 1100 1101 1101 1101 1102 1102 1102 3340 : 1103 1103 1103 1104 1104 1104 1105 1105 1105 1106 3350 : 1106 1106 1107 1107 1107 1108 1108 1108 1109 1109 3360 : 1109 1110 1110 1110 1111 1111 1111 1112 1112 1112 3370 : 1113 1113 1113 1114 1114 1114 1115 1115 1115 1116 3380 : 1116 1116 1117 1117 1117 1118 1118 1118 1119 1119 3390 : 1119 1120 1120 1120 1121 1121 1121 1122 1122 1122 3400 : 1123 1123 1123 1124 1124 1124 1125 1125 1125 1126 3410 : 1126 1126 1127 1127 1127 1128 1128 1128 1129 1129 3420 : 1129 1130 1130 1130 1131 1131 1131 1132 1132 1132 3430 : 1133 1133 1133 1134 1134 1134 1135 1135 1135 1136 3440 : 1136 1136 1137 1137 1137 1138 1138 1138 1139 1139 3450 : 1139 1140 1140 1140 1141 1141 1141 1142 1142 1142 3460 : 1143 1143 1143 1144 1144 1144 1145 1145 1145 1146 3470 : 1146 1146 1147 1147 1147 1148 1148 1148 1149 1149 3480 : 1149 1150 1150 1150 1151 1151 1151 1152 1152 1152 3490 : 1153 1153 1153 1154 1154 1154 1155 1155 1155 1156 3500 : 1156 1156 1157 1157 1157 1158 1158 1158 1159 1159 3510 : 1159 1160 1160 1160 1161 1161 1161 1162 1162 1162 3520 : 1163 1163 1163 1164 1164 1164 1165 1165 1165 1166 3530 : 1166 1166 1167 1167 1167 1168 1168 1168 1169 1169 3540 : 1169 1170 1170 1170 1171 1171 1171 1172 1172 1172 3550 : 1173 1173 1173 1174 1174 1174 1175 1175 1175 1176 3560 : 1176 1176 1177 1177 1177 1178 1178 1178 1179 1179 3570 : 1179 1180 1180 1180 1181 1181 1181 1182 1182 1182 3580 : 1183 1183 1183 1184 1184 1184 1185 1185 1185 1186 3590 : 1186 1186 1187 1187 1187 1188 1188 1188 1189 1189 3600 : 1189 1190 1190 1190 1191 1191 1191 1192 1192 1192 3610 : 1193 1193 1193 1194 1194 1194 1195 1195 1195 1196 3620 : 1196 1196 1197 1197 1197 1198 1198 1198 1199 1199 3630 : 1199 1200 1200 1200 1201 1201 1201 1202 1202 1202 3640 : 1203 1203 1203 1204 1204 1204 1205 1205 1205 1206 3650 : 1206 1206 1207 1207 1207 1208 1208 1208 1209 1209 3660 : 1209 1210 1210 1210 1211 1211 1211 1212 1212 1212 3670 : 1213 1213 1213 1214 1214 1214 1215 1215 1215 1216 3680 : 1216 1216 1217 1217 1217 1218 1218 1218 1219 1219 3690 : 1219 1220 1220 1220 1221 1221 1221 1222 1222 1222 3700 : 1223 1223 1223 1224 1224 1224 1225 1225 1225 1226 3710 : 1226 1226 1227 1227 1227 1228 1228 1228 1229 1229 3720 : 1229 1230 1230 1230 1231 1231 1231 1232 1232 1232 3730 : 1233 1233 1233 1234 1234 1234 1235 1235 1235 1236 3740 : 1236 1236 1237 1237 1237 1238 1238 1238 1239 1239 3750 : 1239 1240 1240 1240 1241 1241 1241 1242 1242 1242 3760 : 1243 1243 1243 1244 1244 1244 1245 1245 1245 1246 3770 : 1246 1246 1247 1247 1247 1248 1248 1248 1249 1249 3780 : 1249 1250 1250 1250 1251 1251 1251 1252 1252 1252 3790 : 1253 1253 1253 1254 1254 1254 1255 1255 1255 1256 3800 : 1256 1256 1257 1257 1257 1258 1258 1258 1259 1259 3810 : 1259 1260 1260 1260 1261 1261 1261 1262 1262 1262 3820 : 1263 1263 1263 1264 1264 1264 1265 1265 1265 1266 3830 : 1266 1266 1267 1267 1267 1268 1268 1268 1269 1269 3840 : 1269 1270 1270 1270 1271 1271 1271 1272 1272 1272 3850 : 1273 1273 1273 1274 1274 1274 1275 1275 1275 1276 3860 : 1276 1276 1277 1277 1277 1278 1278 1278 1279 1279 3870 : 1279 1280 1280 1280 1281 1281 1281 1282 1282 1282 3880 : 1283 1283 1283 1284 1284 1284 1285 1285 1285 1286 3890 : 1286 1286 1287 1287 1287 1288 1288 1288 1289 1289 3900 : 1289 1290 1290 1290 1291 1291 1291 1292 1292 1292 3910 : 1293 1293 1293 1294 1294 1294 1295 1295 1295 1296 3920 : 1296 1296 1297 1297 1297 1298 1298 1298 1299 1299 3930 : 1299 1300 1300 1300 1301 1301 1301 1302 1302 1302 3940 : 1303 1303 1303 1304 1304 1304 1305 1305 1305 1306 3950 : 1306 1306 1307 1307 1307 1308 1308 1308 1309 1309 3960 : 1309 1310 1310 1310 1311 1311 1311 1312 1312 1312 3970 : 1313 1313 1313 1314 1314 1314 1315 1315 1315 1316 3980 : 1316 1316 1317 1317 1317 1318 1318 1318 1319 1319 3990 : 1319 1320 1320 1320 1321 1321 1321 1322 1322 1322 4000 : 1323 1323 1323 1324 1324 1324 1325 1325 1325 1326 4010 : 1326 1326 1327 1327 1327 1328 1328 1328 1329 1329 4020 : 1329 1330 1330 1330 1331 1331 1331 1332 1332 1332 4030 : 1333 1333 1333 1334 1334 1334 1335 1335 1335 1336 4040 : 1336 1336 1337 1337 1337 1338 1338 1338 1339 1339 4050 : 1339 1340 1340 1340 1341 1341 1341 1342 1342 1342 4060 : 1343 1343 1343 1344 1344 1344 1345 1345 1345 1346 4070 : 1346 1346 1347 1347 1347 1348 1348 1348 1349 1349 4080 : 1349 1350 1350 1350 1351 1351 1351 1352 1352 1352 4090 : 1353 1353 1353 1354 1354 1354 1355 1355 1355 1356 4100 : 1356 1356 1357 1357 1357 1358 1358 1358 1359 1359 4110 : 1359 1360 1360 1360 1361 1361 1361 1362 1362 1362 4120 : 1363 1363 1363 1364 1364 1364 1365 1365 1365 1366 4130 : 1366 1366 1367 1367 1367 1368 1368 1368 1369 1369 4140 : 1369 1370 1370 1370 1371 1371 1371 1372 1372 1372 4150 : 1373 1373 1373 1374 1374 1374 1375 1375 1375 1376 4160 : 1376 1376 1377 1377 1377 1378 1378 1378 1379 1379 4170 : 1379 1380 1380 1380 1381 1381 1381 1382 1382 1382 4180 : 1383 1383 1383 1384 1384 1384 1385 1385 1385 1386 4190 : 1386 1386 1387 1387 1387 1388 1388 1388 1389 1389 4200 : 1389 1390 1390 1390 1391 1391 1391 1392 1392 1392 4210 : 1393 1393 1393 1394 1394 1394 1395 1395 1395 1396 4220 : 1396 1396 1397 1397 1397 1398 1398 1398 1399 1399 4230 : 1399 1400 1400 1400 1401 1401 1401 1402 1402 1402 4240 : 1403 1403 1403 1404 1404 1404 1405 1405 1405 1406 4250 : 1406 1406 1407 1407 1407 1408 1408 1408 1409 1409 4260 : 1409 1410 1410 1410 1411 1411 1411 1412 1412 1412 4270 : 1413 1413 1413 1414 1414 1414 1415 1415 1415 1416 4280 : 1416 1416 1417 1417 1417 1418 1418 1418 1419 1419 4290 : 1419 1420 1420 1420 1421 1421 1421 1422 1422 1422 4300 : 1423 1423 1423 1424 1424 1424 1425 1425 1425 1426 4310 : 1426 1426 1427 1427 1427 1428 1428 1428 1429 1429 4320 : 1429 1430 1430 1430 1431 1431 1431 1432 1432 1432 4330 : 1433 1433 1433 1434 1434 1434 1435 1435 1435 1436 4340 : 1436 1436 1437 1437 1437 1438 1438 1438 1439 1439 4350 : 1439 1440 1440 1440 1441 1441 1441 1442 1442 1442 4360 : 1443 1443 1443 1444 1444 1444 1445 1445 1445 1446 4370 : 1446 1446 1447 1447 1447 1448 1448 1448 1449 1449 4380 : 1449 1450 1450 1450 1451 1451 1451 1452 1452 1452 4390 : 1453 1453 1453 1454 1454 1454 1455 1455 1455 1456 4400 : 1456 1456 1457 1457 1457 1458 1458 1458 1459 1459 4410 : 1459 1460 1460 1460 1461 1461 1461 1462 1462 1462 4420 : 1463 1463 1463 1464 1464 1464 1465 1465 1465 1466 4430 : 1466 1466 1467 1467 1467 1468 1468 1468 1469 1469 4440 : 1469 1470 1470 1470 1471 1471 1471 1472 1472 1472 4450 : 1473 1473 1473 1474 1474 1474 1475 1475 1475 1476 4460 : 1476 1476 1477 1477 1477 1478 1478 1478 1479 1479 4470 : 1479 1480 1480 1480 1481 1481 1481 1482 1482 1482 4480 : 1483 1483 1483 1484 1484 1484 1485 1485 1485 1486 4490 : 1486 1486 1487 1487 1487 1488 1488 1488 1489 1489 4500 : 1489 1490 1490 1490 1491 1491 1491 1492 1492 1492 4510 : 1493 1493 1493 1494 1494 1494 1495 1495 1495 1496 4520 : 1496 1496 1497 1497 1497 1498 1498 1498 1499 1499 4530 : 1499 1500 1500 1500 1501 1501 1501 1502 1502 1502 4540 : 1503 1503 1503 1504 1504 1504 1505 1505 1505 1506 4550 : 1506 1506 1507 1507 1507 1508 1508 1508 1509 1509 4560 : 1509 1510 1510 1510 1511 1511 1511 1512 1512 1512 4570 : 1513 1513 1513 1514 1514 1514 1515 1515 1515 1516 4580 : 1516 1516 1517 1517 1517 1518 1518 1518 1519 1519 4590 : 1519 1520 1520 1520 1521 1521 1521 1522 1522 1522 4600 : 1523 1523 1523 1524 1524 1524 1525 1525 1525 1526 4610 : 1526 1526 1527 1527 1527 1528 1528 1528 1529 1529 4620 : 1529 1530 1530 1530 1531 1531 1531 1532 1532 1532 4630 : 1533 1533 1533 1534 1534 1534 1535 1535 1535 1536 4640 : 1536 1536 1537 1537 1537 1538 1538 1538 1539 1539 4650 : 1539 1540 1540 1540 1541 1541 1541 1542 1542 1542 4660 : 1543 1543 1543 2 2 2 1544 1544 1544 1545 4670 : 1545 1545 1546 1546 1546 1547 1547 1547 1548 1548 4680 : 1548 1549 1549 1549 1550 1550 1550 1551 1551 1551 4690 : 1552 1552 1552 1553 1553 1553 1554 1554 1554 1555 4700 : 1555 1555 1556 1556 1556 1557 1557 1557 1558 1558 4710 : 1558 1559 1559 1559 1560 1560 1560 1561 1561 1561 4720 : 1562 1562 1562 1563 1563 1563 1564 1564 1564 1565 4730 : 1565 1565 1566 1566 1566 1567 1567 1567 1568 1568 4740 : 1568 1569 1569 1569 1570 1570 1570 1571 1571 1571 4750 : 1572 1572 1572 1573 1573 1573 1574 1574 1574 1575 4760 : 1575 1575 1576 1576 1576 1577 1577 1577 1578 1578 4770 : 1578 1579 1579 1579 1580 1580 1580 1581 1581 1581 4780 : 1582 1582 1582 1583 1583 1583 1584 1584 1584 1585 4790 : 1585 1585 1586 1586 1586 1587 1587 1587 1588 1588 4800 : 1588 1589 1589 1589 1590 1590 1590 1591 1591 1591 4810 : 1592 1592 1592 1593 1593 1593 1594 1594 1594 1595 4820 : 1595 1595 1596 1596 1596 1597 1597 1597 1598 1598 4830 : 1598 1599 1599 1599 1600 1600 1600 1601 1601 1601 4840 : 1602 1602 1602 1603 1603 1603 1604 1604 1604 1605 4850 : 1605 1605 1606 1606 1606 1607 1607 1607 1608 1608 4860 : 1608 1609 1609 1609 1610 1610 1610 1611 1611 1611 4870 : 1612 1612 1612 1613 1613 1613 1614 1614 1614 1615 4880 : 1615 1615 1616 1616 1616 1617 1617 1617 1618 1618 4890 : 1618 1619 1619 1619 1620 1620 1620 1621 1621 1621 4900 : 1622 1622 1622 1623 1623 1623 1624 1624 1624 1625 4910 : 1625 1625 1626 1626 1626 1627 1627 1627 1628 1628 4920 : 1628 1629 1629 1629 1630 1630 1630 1631 1631 1631 4930 : 1632 1632 1632 1633 1633 1633 1634 1634 1634 1635 4940 : 1635 1635 1636 1636 1636 1637 1637 1637 1638 1638 4950 : 1638 1639 1639 1639 1640 1640 1640 1641 1641 1641 4960 : 1642 1642 1642 1643 1643 1643 1644 1644 1644 1645 4970 : 1645 1645 1646 1646 1646 1647 1647 1647 1648 1648 4980 : 1648 1649 1649 1649 1650 1650 1650 1651 1651 1651 4990 : 1652 1652 1652 1653 1653 1653 1654 1654 1654 1655 5000 : 1655 1655 1656 1656 1656 1657 1657 1657 1658 1658 5010 : 1658 1659 1659 1659 1660 1660 1660 1661 1661 1661 5020 : 1662 1662 1662 1663 1663 1663 1664 1664 1664 1665 5030 : 1665 1665 1666 1666 1666 1667 1667 1667 1668 1668 5040 : 1668 1669 1669 1669 1670 1670 1670 1671 1671 1671 5050 : 1672 1672 1672 1673 1673 1673 1674 1674 1674 1675 5060 : 1675 1675 1676 1676 1676 1677 1677 1677 1678 1678 5070 : 1678 1679 1679 1679 1680 1680 1680 1681 1681 1681 5080 : 1682 1682 1682 1683 1683 1683 1684 1684 1684 1685 5090 : 1685 1685 1686 1686 1686 1687 1687 1687 1688 1688 5100 : 1688 1689 1689 1689 1690 1690 1690 1691 1691 1691 5110 : 1692 1692 1692 1693 1693 1693 1694 1694 1694 1695 5120 : 1695 1695 1696 1696 1696 1697 1697 1697 1698 1698 5130 : 1698 1699 1699 1699 1700 1700 1700 1701 1701 1701 5140 : 1702 1702 1702 1703 1703 1703 1704 1704 1704 1705 5150 : 1705 1705 1706 1706 1706 1707 1707 1707 1708 1708 5160 : 1708 1709 1709 1709 1710 1710 1710 1711 1711 1711 5170 : 1712 1712 1712 1713 1713 1713 1714 1714 1714 1715 5180 : 1715 1715 1716 1716 1716 1717 1717 1717 1718 1718 5190 : 1718 1719 1719 1719 1720 1720 1720 1721 1721 1721 5200 : 1722 1722 1722 1723 1723 1723 1724 1724 1724 1725 5210 : 1725 1725 1726 1726 1726 1727 1727 1727 1728 1728 5220 : 1728 1729 1729 1729 1730 1730 1730 1731 1731 1731 5230 : 1732 1732 1732 1733 1733 1733 1734 1734 1734 1735 5240 : 1735 1735 1736 1736 1736 1737 1737 1737 1738 1738 5250 : 1738 1739 1739 1739 1740 1740 1740 1741 1741 1741 5260 : 1742 1742 1742 1743 1743 1743 1744 1744 1744 1745 5270 : 1745 1745 1746 1746 1746 1747 1747 1747 1748 1748 5280 : 1748 1749 1749 1749 1750 1750 1750 1751 1751 1751 5290 : 1752 1752 1752 1753 1753 1753 1754 1754 1754 1755 5300 : 1755 1755 1756 1756 1756 1757 1757 1757 1758 1758 5310 : 1758 1759 1759 1759 1760 1760 1760 1761 1761 1761 5320 : 1762 1762 1762 1763 1763 1763 1764 1764 1764 1765 5330 : 1765 1765 1766 1766 1766 1767 1767 1767 1768 1768 5340 : 1768 1769 1769 1769 1770 1770 1770 1771 1771 1771 5350 : 1772 1772 1772 1773 1773 1773 1774 1774 1774 1775 5360 : 1775 1775 1776 1776 1776 1777 1777 1777 1778 1778 5370 : 1778 1779 1779 1779 1780 1780 1780 1781 1781 1781 5380 : 1782 1782 1782 1783 1783 1783 1784 1784 1784 1785 5390 : 1785 1785 1786 1786 1786 1787 1787 1787 1788 1788 5400 : 1788 1789 1789 1789 1790 1790 1790 1791 1791 1791 5410 : 1792 1792 1792 1793 1793 1793 1794 1794 1794 1795 5420 : 1795 1795 1796 1796 1796 1797 1797 1797 1798 1798 5430 : 1798 1799 1799 1799 1800 1800 1800 1801 1801 1801 5440 : 1802 1802 1802 1803 1803 1803 1804 1804 1804 1805 5450 : 1805 1805 1806 1806 1806 1807 1807 1807 1808 1808 5460 : 1808 1809 1809 1809 1810 1810 1810 1811 1811 1811 5470 : 1812 1812 1812 1813 1813 1813 1814 1814 1814 1815 5480 : 1815 1815 1816 1816 1816 1817 1817 1817 1818 1818 5490 : 1818 1819 1819 1819 1820 1820 1820 1821 1821 1821 5500 : 1822 1822 1822 1823 1823 1823 1824 1824 1824 1825 5510 : 1825 1825 1826 1826 1826 1827 1827 1827 1828 1828 5520 : 1828 1829 1829 1829 1830 1830 1830 1831 1831 1831 5530 : 1832 1832 1832 1833 1833 1833 1834 1834 1834 1835 5540 : 1835 1835 1836 1836 1836 1837 1837 1837 1838 1838 5550 : 1838 1839 1839 1839 1840 1840 1840 1841 1841 1841 5560 : 1842 1842 1842 1843 1843 1843 1844 1844 1844 1845 5570 : 1845 1845 1846 1846 1846 1847 1847 1847 1848 1848 5580 : 1848 1849 1849 1849 1850 1850 1850 1851 1851 1851 5590 : 1852 1852 1852 1853 1853 1853 1854 1854 1854 1855 5600 : 1855 1855 1856 1856 1856 1857 1857 1857 1858 1858 5610 : 1858 1859 1859 1859 1860 1860 1860 1861 1861 1861 5620 : 1862 1862 1862 1863 1863 1863 1864 1864 1864 1865 5630 : 1865 1865 1866 1866 1866 1867 1867 1867 1868 1868 5640 : 1868 1869 1869 1869 1870 1870 1870 1871 1871 1871 5650 : 1872 1872 1872 1873 1873 1873 1874 1874 1874 1875 5660 : 1875 1875 1876 1876 1876 1877 1877 1877 1878 1878 5670 : 1878 1879 1879 1879 1880 1880 1880 1881 1881 1881 5680 : 1882 1882 1882 1883 1883 1883 1884 1884 1884 1885 5690 : 1885 1885 1886 1886 1886 1887 1887 1887 1888 1888 5700 : 1888 1889 1889 1889 1890 1890 1890 1891 1891 1891 5710 : 1892 1892 1892 1893 1893 1893 1894 1894 1894 1895 5720 : 1895 1895 1896 1896 1896 1897 1897 1897 1898 1898 5730 : 1898 1899 1899 1899 1900 1900 1900 1901 1901 1901 5740 : 1902 1902 1902 1903 1903 1903 1904 1904 1904 1905 5750 : 1905 1905 1906 1906 1906 1907 1907 1907 1908 1908 5760 : 1908 1909 1909 1909 1910 1910 1910 1911 1911 1911 5770 : 1912 1912 1912 1913 1913 1913 1914 1914 1914 1915 5780 : 1915 1915 1916 1916 1916 1917 1917 1917 1918 1918 5790 : 1918 1919 1919 1919 1920 1920 1920 1921 1921 1921 5800 : 1922 1922 1922 1923 1923 1923 1924 1924 1924 1925 5810 : 1925 1925 1926 1926 1926 1927 1927 1927 1928 1928 5820 : 1928 1929 1929 1929 1930 1930 1930 1931 1931 1931 5830 : 1932 1932 1932 1933 1933 1933 1934 1934 1934 1935 5840 : 1935 1935 1936 1936 1936 1937 1937 1937 1938 1938 5850 : 1938 1939 1939 1939 1940 1940 1940 1941 1941 1941 5860 : 1942 1942 1942 1943 1943 1943 1944 1944 1944 1945 5870 : 1945 1945 1946 1946 1946 1947 1947 1947 1948 1948 5880 : 1948 1949 1949 1949 1950 1950 1950 1951 1951 1951 5890 : 1952 1952 1952 1953 1953 1953 1954 1954 1954 1955 5900 : 1955 1955 1956 1956 1956 1957 1957 1957 1958 1958 5910 : 1958 1959 1959 1959 1960 1960 1960 1961 1961 1961 5920 : 1962 1962 1962 1963 1963 1963 1964 1964 1964 1965 5930 : 1965 1965 1966 1966 1966 1967 1967 1967 1968 1968 5940 : 1968 1969 1969 1969 1970 1970 1970 1971 1971 1971 5950 : 1972 1972 1972 1973 1973 1973 1974 1974 1974 1975 5960 : 1975 1975 1976 1976 1976 1977 1977 1977 1978 1978 5970 : 1978 1979 1979 1979 1980 1980 1980 1981 1981 1981 5980 : 1982 1982 1982 1983 1983 1983 1984 1984 1984 1985 5990 : 1985 1985 1986 1986 1986 1987 1987 1987 1988 1988 6000 : 1988 1989 1989 1989 1990 1990 1990 1991 1991 1991 6010 : 1992 1992 1992 1993 1993 1993 1994 1994 1994 1995 6020 : 1995 1995 1996 1996 1996 1997 1997 1997 Generating new HDLC for 1997 residues Located a new residue for HDLC Residue number is 1 Number of atoms it contains 27 Atoms: 1 2 3 4 5 6 7 8 9 10 Atoms: 11 12 13 14 15 16 17 18 19 20 Atoms: 21 22 23 24 25 26 27 Found constraint between atoms 7 11 12 14 Found constraint between atoms 11 12 14 15 Generating HDLC for residue 1 Considering constraint (type 3): 7 11 12 14 Considering constraint (type 3): 11 12 14 15 Dot-product about 1 is 0.26556903 Dot-product about 3 is 0.15792404 Dot-product about 6 is 0.99999976 System near planar - making improper Dot-product about 8 is 0.99350089 System near planar - making improper Dot-product about 9 is 0.99940464 System near planar - making improper Dot-product about 11 is 0.99462626 System near planar - making improper Dot-product about 12 is 0.99903386 System near planar - making improper Dot-product about 14 is 0.99789840 System near planar - making improper Dot-product about 15 is 0.99999455 System near planar - making improper Dot-product about 17 is 0.99999927 System near planar - making improper Dot-product about 19 is 0.99985958 System near planar - making improper Dot-product about 21 is 0.99943059 System near planar - making improper Dot-product about 23 is 0.99999358 System near planar - making improper Constraining torsion 27: 7 11 12 14 Constraining torsion 31: 11 12 14 15 The system has 81 degrees of freedom, and 81 non-zero eigenvalues Located a new residue for HDLC Residue number is 2 Number of atoms it contains 16 Atoms: 28 332 333 334 1298 1299 1300 2846 2847 2848 Atoms: 2876 2877 2878 4664 4665 4666 Adding inter fragment connction 5 1 Adding inter fragment connction 8 1 Adding inter fragment connction 11 1 Adding inter fragment connction 3 11 Adding inter fragment connction 14 1 Generating HDLC for residue 2 Dot-product about 1 is -0.10612577 Dot-product about 5 is 0.98054372 System near planar - making improper Dot-product about 8 is 0.99966617 System near planar - making improper Dot-product about 11 is -0.26466319 Dot-product about 14 is 0.99127381 System near planar - making improper The system has 48 degrees of freedom, and 48 non-zero eigenvalues Located a new residue for HDLC Residue number is 3 Number of atoms it contains 3 Atoms: 29 30 31 Generating HDLC for residue 3 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 4 Number of atoms it contains 3 Atoms: 32 33 34 Generating HDLC for residue 4 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 5 Number of atoms it contains 3 Atoms: 35 36 37 Generating HDLC for residue 5 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 6 Number of atoms it contains 3 Atoms: 38 39 40 Generating HDLC for residue 6 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 7 Number of atoms it contains 3 Atoms: 41 42 43 Generating HDLC for residue 7 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 8 Number of atoms it contains 3 Atoms: 44 45 46 Generating HDLC for residue 8 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 9 Number of atoms it contains 3 Atoms: 47 48 49 Generating HDLC for residue 9 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 10 Number of atoms it contains 3 Atoms: 50 51 52 Generating HDLC for residue 10 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 11 Number of atoms it contains 3 Atoms: 53 54 55 Generating HDLC for residue 11 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 12 Number of atoms it contains 3 Atoms: 56 57 58 Generating HDLC for residue 12 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 13 Number of atoms it contains 3 Atoms: 59 60 61 Generating HDLC for residue 13 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 14 Number of atoms it contains 3 Atoms: 62 63 64 Generating HDLC for residue 14 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 15 Number of atoms it contains 3 Atoms: 65 66 67 Generating HDLC for residue 15 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 16 Number of atoms it contains 3 Atoms: 68 69 70 Generating HDLC for residue 16 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 17 Number of atoms it contains 3 Atoms: 71 72 73 Generating HDLC for residue 17 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 18 Number of atoms it contains 3 Atoms: 74 75 76 Generating HDLC for residue 18 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 19 Number of atoms it contains 3 Atoms: 77 78 79 Generating HDLC for residue 19 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 20 Number of atoms it contains 3 Atoms: 80 81 82 Generating HDLC for residue 20 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 21 Number of atoms it contains 3 Atoms: 83 84 85 Generating HDLC for residue 21 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 22 Number of atoms it contains 3 Atoms: 86 87 88 Generating HDLC for residue 22 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 23 Number of atoms it contains 3 Atoms: 89 90 91 Generating HDLC for residue 23 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 24 Number of atoms it contains 3 Atoms: 92 93 94 Generating HDLC for residue 24 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 25 Number of atoms it contains 3 Atoms: 95 96 97 Generating HDLC for residue 25 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 26 Number of atoms it contains 3 Atoms: 98 99 100 Generating HDLC for residue 26 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 27 Number of atoms it contains 3 Atoms: 101 102 103 Generating HDLC for residue 27 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 28 Number of atoms it contains 3 Atoms: 104 105 106 Generating HDLC for residue 28 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 29 Number of atoms it contains 3 Atoms: 107 108 109 Generating HDLC for residue 29 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 30 Number of atoms it contains 3 Atoms: 110 111 112 Generating HDLC for residue 30 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 31 Number of atoms it contains 3 Atoms: 113 114 115 Generating HDLC for residue 31 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 32 Number of atoms it contains 3 Atoms: 116 117 118 Generating HDLC for residue 32 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 33 Number of atoms it contains 3 Atoms: 119 120 121 Generating HDLC for residue 33 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 34 Number of atoms it contains 3 Atoms: 122 123 124 Generating HDLC for residue 34 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 35 Number of atoms it contains 3 Atoms: 125 126 127 Generating HDLC for residue 35 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 36 Number of atoms it contains 3 Atoms: 128 129 130 Generating HDLC for residue 36 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 37 Number of atoms it contains 3 Atoms: 131 132 133 Generating HDLC for residue 37 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 38 Number of atoms it contains 3 Atoms: 134 135 136 Generating HDLC for residue 38 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 39 Number of atoms it contains 3 Atoms: 137 138 139 Generating HDLC for residue 39 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 40 Number of atoms it contains 3 Atoms: 140 141 142 Generating HDLC for residue 40 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 41 Number of atoms it contains 3 Atoms: 143 144 145 Generating HDLC for residue 41 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 42 Number of atoms it contains 3 Atoms: 146 147 148 Generating HDLC for residue 42 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 43 Number of atoms it contains 3 Atoms: 149 150 151 Generating HDLC for residue 43 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 44 Number of atoms it contains 3 Atoms: 152 153 154 Generating HDLC for residue 44 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 45 Number of atoms it contains 3 Atoms: 155 156 157 Generating HDLC for residue 45 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 46 Number of atoms it contains 3 Atoms: 158 159 160 Generating HDLC for residue 46 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 47 Number of atoms it contains 3 Atoms: 161 162 163 Generating HDLC for residue 47 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 48 Number of atoms it contains 3 Atoms: 164 165 166 Generating HDLC for residue 48 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 49 Number of atoms it contains 3 Atoms: 167 168 169 Generating HDLC for residue 49 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 50 Number of atoms it contains 3 Atoms: 170 171 172 Generating HDLC for residue 50 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 51 Number of atoms it contains 3 Atoms: 173 174 175 Generating HDLC for residue 51 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 52 Number of atoms it contains 3 Atoms: 176 177 178 Generating HDLC for residue 52 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 53 Number of atoms it contains 3 Atoms: 179 180 181 Generating HDLC for residue 53 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 54 Number of atoms it contains 3 Atoms: 182 183 184 Generating HDLC for residue 54 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 55 Number of atoms it contains 3 Atoms: 185 186 187 Generating HDLC for residue 55 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 56 Number of atoms it contains 3 Atoms: 188 189 190 Generating HDLC for residue 56 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 57 Number of atoms it contains 3 Atoms: 191 192 193 Generating HDLC for residue 57 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 58 Number of atoms it contains 3 Atoms: 194 195 196 Generating HDLC for residue 58 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 59 Number of atoms it contains 3 Atoms: 197 198 199 Generating HDLC for residue 59 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 60 Number of atoms it contains 3 Atoms: 200 201 202 Generating HDLC for residue 60 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 61 Number of atoms it contains 3 Atoms: 203 204 205 Generating HDLC for residue 61 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 62 Number of atoms it contains 3 Atoms: 206 207 208 Generating HDLC for residue 62 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 63 Number of atoms it contains 3 Atoms: 209 210 211 Generating HDLC for residue 63 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 64 Number of atoms it contains 3 Atoms: 212 213 214 Generating HDLC for residue 64 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 65 Number of atoms it contains 3 Atoms: 215 216 217 Generating HDLC for residue 65 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 66 Number of atoms it contains 3 Atoms: 218 219 220 Generating HDLC for residue 66 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 67 Number of atoms it contains 3 Atoms: 221 222 223 Generating HDLC for residue 67 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 68 Number of atoms it contains 3 Atoms: 224 225 226 Generating HDLC for residue 68 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 69 Number of atoms it contains 3 Atoms: 227 228 229 Generating HDLC for residue 69 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 70 Number of atoms it contains 3 Atoms: 230 231 232 Generating HDLC for residue 70 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 71 Number of atoms it contains 3 Atoms: 233 234 235 Generating HDLC for residue 71 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 72 Number of atoms it contains 3 Atoms: 236 237 238 Generating HDLC for residue 72 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 73 Number of atoms it contains 3 Atoms: 239 240 241 Generating HDLC for residue 73 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 74 Number of atoms it contains 3 Atoms: 242 243 244 Generating HDLC for residue 74 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 75 Number of atoms it contains 3 Atoms: 245 246 247 Generating HDLC for residue 75 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 76 Number of atoms it contains 3 Atoms: 248 249 250 Generating HDLC for residue 76 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 77 Number of atoms it contains 3 Atoms: 251 252 253 Generating HDLC for residue 77 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 78 Number of atoms it contains 3 Atoms: 254 255 256 Generating HDLC for residue 78 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 79 Number of atoms it contains 3 Atoms: 257 258 259 Generating HDLC for residue 79 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 80 Number of atoms it contains 3 Atoms: 260 261 262 Generating HDLC for residue 80 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 81 Number of atoms it contains 3 Atoms: 263 264 265 Generating HDLC for residue 81 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 82 Number of atoms it contains 3 Atoms: 266 267 268 Generating HDLC for residue 82 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 83 Number of atoms it contains 3 Atoms: 269 270 271 Generating HDLC for residue 83 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 84 Number of atoms it contains 3 Atoms: 272 273 274 Generating HDLC for residue 84 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 85 Number of atoms it contains 3 Atoms: 275 276 277 Generating HDLC for residue 85 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 86 Number of atoms it contains 3 Atoms: 278 279 280 Generating HDLC for residue 86 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 87 Number of atoms it contains 3 Atoms: 281 282 283 Generating HDLC for residue 87 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 88 Number of atoms it contains 3 Atoms: 284 285 286 Generating HDLC for residue 88 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 89 Number of atoms it contains 3 Atoms: 287 288 289 Generating HDLC for residue 89 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 90 Number of atoms it contains 3 Atoms: 290 291 292 Generating HDLC for residue 90 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 91 Number of atoms it contains 3 Atoms: 293 294 295 Generating HDLC for residue 91 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 92 Number of atoms it contains 3 Atoms: 296 297 298 Generating HDLC for residue 92 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 93 Number of atoms it contains 3 Atoms: 299 300 301 Generating HDLC for residue 93 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 94 Number of atoms it contains 3 Atoms: 302 303 304 Generating HDLC for residue 94 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 95 Number of atoms it contains 3 Atoms: 305 306 307 Generating HDLC for residue 95 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 96 Number of atoms it contains 3 Atoms: 308 309 310 Generating HDLC for residue 96 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 97 Number of atoms it contains 3 Atoms: 311 312 313 Generating HDLC for residue 97 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 98 Number of atoms it contains 3 Atoms: 314 315 316 Generating HDLC for residue 98 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 99 Number of atoms it contains 3 Atoms: 317 318 319 Generating HDLC for residue 99 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 100 Number of atoms it contains 3 Atoms: 320 321 322 Generating HDLC for residue 100 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 101 Number of atoms it contains 3 Atoms: 323 324 325 Generating HDLC for residue 101 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 102 Number of atoms it contains 3 Atoms: 326 327 328 Generating HDLC for residue 102 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 103 Number of atoms it contains 3 Atoms: 329 330 331 Generating HDLC for residue 103 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 104 Number of atoms it contains 3 Atoms: 335 336 337 Generating HDLC for residue 104 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 105 Number of atoms it contains 3 Atoms: 338 339 340 Generating HDLC for residue 105 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 106 Number of atoms it contains 3 Atoms: 341 342 343 Generating HDLC for residue 106 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 107 Number of atoms it contains 3 Atoms: 344 345 346 Generating HDLC for residue 107 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 108 Number of atoms it contains 3 Atoms: 347 348 349 Generating HDLC for residue 108 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 109 Number of atoms it contains 3 Atoms: 350 351 352 Generating HDLC for residue 109 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 110 Number of atoms it contains 3 Atoms: 353 354 355 Generating HDLC for residue 110 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 111 Number of atoms it contains 3 Atoms: 356 357 358 Generating HDLC for residue 111 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 112 Number of atoms it contains 3 Atoms: 359 360 361 Generating HDLC for residue 112 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 113 Number of atoms it contains 3 Atoms: 362 363 364 Generating HDLC for residue 113 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 114 Number of atoms it contains 3 Atoms: 365 366 367 Generating HDLC for residue 114 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 115 Number of atoms it contains 3 Atoms: 368 369 370 Generating HDLC for residue 115 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 116 Number of atoms it contains 3 Atoms: 371 372 373 Generating HDLC for residue 116 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 117 Number of atoms it contains 3 Atoms: 374 375 376 Generating HDLC for residue 117 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 118 Number of atoms it contains 3 Atoms: 377 378 379 Generating HDLC for residue 118 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 119 Number of atoms it contains 3 Atoms: 380 381 382 Generating HDLC for residue 119 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 120 Number of atoms it contains 3 Atoms: 383 384 385 Generating HDLC for residue 120 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 121 Number of atoms it contains 3 Atoms: 386 387 388 Generating HDLC for residue 121 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 122 Number of atoms it contains 3 Atoms: 389 390 391 Generating HDLC for residue 122 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 123 Number of atoms it contains 3 Atoms: 392 393 394 Generating HDLC for residue 123 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 124 Number of atoms it contains 3 Atoms: 395 396 397 Generating HDLC for residue 124 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 125 Number of atoms it contains 3 Atoms: 398 399 400 Generating HDLC for residue 125 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 126 Number of atoms it contains 3 Atoms: 401 402 403 Generating HDLC for residue 126 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 127 Number of atoms it contains 3 Atoms: 404 405 406 Generating HDLC for residue 127 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 128 Number of atoms it contains 3 Atoms: 407 408 409 Generating HDLC for residue 128 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 129 Number of atoms it contains 3 Atoms: 410 411 412 Generating HDLC for residue 129 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 130 Number of atoms it contains 3 Atoms: 413 414 415 Generating HDLC for residue 130 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 131 Number of atoms it contains 3 Atoms: 416 417 418 Generating HDLC for residue 131 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 132 Number of atoms it contains 3 Atoms: 419 420 421 Generating HDLC for residue 132 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 133 Number of atoms it contains 3 Atoms: 422 423 424 Generating HDLC for residue 133 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 134 Number of atoms it contains 3 Atoms: 425 426 427 Generating HDLC for residue 134 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 135 Number of atoms it contains 3 Atoms: 428 429 430 Generating HDLC for residue 135 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 136 Number of atoms it contains 3 Atoms: 431 432 433 Generating HDLC for residue 136 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 137 Number of atoms it contains 3 Atoms: 434 435 436 Generating HDLC for residue 137 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 138 Number of atoms it contains 3 Atoms: 437 438 439 Generating HDLC for residue 138 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 139 Number of atoms it contains 3 Atoms: 440 441 442 Generating HDLC for residue 139 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 140 Number of atoms it contains 3 Atoms: 443 444 445 Generating HDLC for residue 140 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 141 Number of atoms it contains 3 Atoms: 446 447 448 Generating HDLC for residue 141 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 142 Number of atoms it contains 3 Atoms: 449 450 451 Generating HDLC for residue 142 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 143 Number of atoms it contains 3 Atoms: 452 453 454 Generating HDLC for residue 143 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 144 Number of atoms it contains 3 Atoms: 455 456 457 Generating HDLC for residue 144 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 145 Number of atoms it contains 3 Atoms: 458 459 460 Generating HDLC for residue 145 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 146 Number of atoms it contains 3 Atoms: 461 462 463 Generating HDLC for residue 146 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 147 Number of atoms it contains 3 Atoms: 464 465 466 Generating HDLC for residue 147 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 148 Number of atoms it contains 3 Atoms: 467 468 469 Generating HDLC for residue 148 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 149 Number of atoms it contains 3 Atoms: 470 471 472 Generating HDLC for residue 149 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 150 Number of atoms it contains 3 Atoms: 473 474 475 Generating HDLC for residue 150 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 151 Number of atoms it contains 3 Atoms: 476 477 478 Generating HDLC for residue 151 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 152 Number of atoms it contains 3 Atoms: 479 480 481 Generating HDLC for residue 152 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 153 Number of atoms it contains 3 Atoms: 482 483 484 Generating HDLC for residue 153 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 154 Number of atoms it contains 3 Atoms: 485 486 487 Generating HDLC for residue 154 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 155 Number of atoms it contains 3 Atoms: 488 489 490 Generating HDLC for residue 155 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 156 Number of atoms it contains 3 Atoms: 491 492 493 Generating HDLC for residue 156 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 157 Number of atoms it contains 3 Atoms: 494 495 496 Generating HDLC for residue 157 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 158 Number of atoms it contains 3 Atoms: 497 498 499 Generating HDLC for residue 158 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 159 Number of atoms it contains 3 Atoms: 500 501 502 Generating HDLC for residue 159 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 160 Number of atoms it contains 3 Atoms: 503 504 505 Generating HDLC for residue 160 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 161 Number of atoms it contains 3 Atoms: 506 507 508 Generating HDLC for residue 161 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 162 Number of atoms it contains 3 Atoms: 509 510 511 Generating HDLC for residue 162 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 163 Number of atoms it contains 3 Atoms: 512 513 514 Generating HDLC for residue 163 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 164 Number of atoms it contains 3 Atoms: 515 516 517 Generating HDLC for residue 164 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 165 Number of atoms it contains 3 Atoms: 518 519 520 Generating HDLC for residue 165 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 166 Number of atoms it contains 3 Atoms: 521 522 523 Generating HDLC for residue 166 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 167 Number of atoms it contains 3 Atoms: 524 525 526 Generating HDLC for residue 167 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 168 Number of atoms it contains 3 Atoms: 527 528 529 Generating HDLC for residue 168 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 169 Number of atoms it contains 3 Atoms: 530 531 532 Generating HDLC for residue 169 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 170 Number of atoms it contains 3 Atoms: 533 534 535 Generating HDLC for residue 170 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 171 Number of atoms it contains 3 Atoms: 536 537 538 Generating HDLC for residue 171 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 172 Number of atoms it contains 3 Atoms: 539 540 541 Generating HDLC for residue 172 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 173 Number of atoms it contains 3 Atoms: 542 543 544 Generating HDLC for residue 173 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 174 Number of atoms it contains 3 Atoms: 545 546 547 Generating HDLC for residue 174 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 175 Number of atoms it contains 3 Atoms: 548 549 550 Generating HDLC for residue 175 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 176 Number of atoms it contains 3 Atoms: 551 552 553 Generating HDLC for residue 176 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 177 Number of atoms it contains 3 Atoms: 554 555 556 Generating HDLC for residue 177 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 178 Number of atoms it contains 3 Atoms: 557 558 559 Generating HDLC for residue 178 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 179 Number of atoms it contains 3 Atoms: 560 561 562 Generating HDLC for residue 179 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 180 Number of atoms it contains 3 Atoms: 563 564 565 Generating HDLC for residue 180 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 181 Number of atoms it contains 3 Atoms: 566 567 568 Generating HDLC for residue 181 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 182 Number of atoms it contains 3 Atoms: 569 570 571 Generating HDLC for residue 182 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 183 Number of atoms it contains 3 Atoms: 572 573 574 Generating HDLC for residue 183 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 184 Number of atoms it contains 3 Atoms: 575 576 577 Generating HDLC for residue 184 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 185 Number of atoms it contains 3 Atoms: 578 579 580 Generating HDLC for residue 185 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 186 Number of atoms it contains 3 Atoms: 581 582 583 Generating HDLC for residue 186 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 187 Number of atoms it contains 3 Atoms: 584 585 586 Generating HDLC for residue 187 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 188 Number of atoms it contains 3 Atoms: 587 588 589 Generating HDLC for residue 188 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 189 Number of atoms it contains 3 Atoms: 590 591 592 Generating HDLC for residue 189 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 190 Number of atoms it contains 3 Atoms: 593 594 595 Generating HDLC for residue 190 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 191 Number of atoms it contains 3 Atoms: 596 597 598 Generating HDLC for residue 191 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 192 Number of atoms it contains 3 Atoms: 599 600 601 Generating HDLC for residue 192 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 193 Number of atoms it contains 3 Atoms: 602 603 604 Generating HDLC for residue 193 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 194 Number of atoms it contains 3 Atoms: 605 606 607 Generating HDLC for residue 194 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 195 Number of atoms it contains 3 Atoms: 608 609 610 Generating HDLC for residue 195 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 196 Number of atoms it contains 3 Atoms: 611 612 613 Generating HDLC for residue 196 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 197 Number of atoms it contains 3 Atoms: 614 615 616 Generating HDLC for residue 197 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 198 Number of atoms it contains 3 Atoms: 617 618 619 Generating HDLC for residue 198 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 199 Number of atoms it contains 3 Atoms: 620 621 622 Generating HDLC for residue 199 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 200 Number of atoms it contains 3 Atoms: 623 624 625 Generating HDLC for residue 200 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 201 Number of atoms it contains 3 Atoms: 626 627 628 Generating HDLC for residue 201 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 202 Number of atoms it contains 3 Atoms: 629 630 631 Generating HDLC for residue 202 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 203 Number of atoms it contains 3 Atoms: 632 633 634 Generating HDLC for residue 203 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 204 Number of atoms it contains 3 Atoms: 635 636 637 Generating HDLC for residue 204 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 205 Number of atoms it contains 3 Atoms: 638 639 640 Generating HDLC for residue 205 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 206 Number of atoms it contains 3 Atoms: 641 642 643 Generating HDLC for residue 206 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 207 Number of atoms it contains 3 Atoms: 644 645 646 Generating HDLC for residue 207 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 208 Number of atoms it contains 3 Atoms: 647 648 649 Generating HDLC for residue 208 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 209 Number of atoms it contains 3 Atoms: 650 651 652 Generating HDLC for residue 209 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 210 Number of atoms it contains 3 Atoms: 653 654 655 Generating HDLC for residue 210 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 211 Number of atoms it contains 3 Atoms: 656 657 658 Generating HDLC for residue 211 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 212 Number of atoms it contains 3 Atoms: 659 660 661 Generating HDLC for residue 212 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 213 Number of atoms it contains 3 Atoms: 662 663 664 Generating HDLC for residue 213 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 214 Number of atoms it contains 3 Atoms: 665 666 667 Generating HDLC for residue 214 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 215 Number of atoms it contains 3 Atoms: 668 669 670 Generating HDLC for residue 215 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 216 Number of atoms it contains 3 Atoms: 671 672 673 Generating HDLC for residue 216 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 217 Number of atoms it contains 3 Atoms: 674 675 676 Generating HDLC for residue 217 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 218 Number of atoms it contains 3 Atoms: 677 678 679 Generating HDLC for residue 218 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 219 Number of atoms it contains 3 Atoms: 680 681 682 Generating HDLC for residue 219 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 220 Number of atoms it contains 3 Atoms: 683 684 685 Generating HDLC for residue 220 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 221 Number of atoms it contains 3 Atoms: 686 687 688 Generating HDLC for residue 221 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 222 Number of atoms it contains 3 Atoms: 689 690 691 Generating HDLC for residue 222 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 223 Number of atoms it contains 3 Atoms: 692 693 694 Generating HDLC for residue 223 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 224 Number of atoms it contains 3 Atoms: 695 696 697 Generating HDLC for residue 224 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 225 Number of atoms it contains 3 Atoms: 698 699 700 Generating HDLC for residue 225 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 226 Number of atoms it contains 3 Atoms: 701 702 703 Generating HDLC for residue 226 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 227 Number of atoms it contains 3 Atoms: 704 705 706 Generating HDLC for residue 227 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 228 Number of atoms it contains 3 Atoms: 707 708 709 Generating HDLC for residue 228 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 229 Number of atoms it contains 3 Atoms: 710 711 712 Generating HDLC for residue 229 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 230 Number of atoms it contains 3 Atoms: 713 714 715 Generating HDLC for residue 230 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 231 Number of atoms it contains 3 Atoms: 716 717 718 Generating HDLC for residue 231 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 232 Number of atoms it contains 3 Atoms: 719 720 721 Generating HDLC for residue 232 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 233 Number of atoms it contains 3 Atoms: 722 723 724 Generating HDLC for residue 233 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 234 Number of atoms it contains 3 Atoms: 725 726 727 Generating HDLC for residue 234 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 235 Number of atoms it contains 3 Atoms: 728 729 730 Generating HDLC for residue 235 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 236 Number of atoms it contains 3 Atoms: 731 732 733 Generating HDLC for residue 236 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 237 Number of atoms it contains 3 Atoms: 734 735 736 Generating HDLC for residue 237 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 238 Number of atoms it contains 3 Atoms: 737 738 739 Generating HDLC for residue 238 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 239 Number of atoms it contains 3 Atoms: 740 741 742 Generating HDLC for residue 239 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 240 Number of atoms it contains 3 Atoms: 743 744 745 Generating HDLC for residue 240 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 241 Number of atoms it contains 3 Atoms: 746 747 748 Generating HDLC for residue 241 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 242 Number of atoms it contains 3 Atoms: 749 750 751 Generating HDLC for residue 242 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 243 Number of atoms it contains 3 Atoms: 752 753 754 Generating HDLC for residue 243 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 244 Number of atoms it contains 3 Atoms: 755 756 757 Generating HDLC for residue 244 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 245 Number of atoms it contains 3 Atoms: 758 759 760 Generating HDLC for residue 245 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 246 Number of atoms it contains 3 Atoms: 761 762 763 Generating HDLC for residue 246 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 247 Number of atoms it contains 3 Atoms: 764 765 766 Generating HDLC for residue 247 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 248 Number of atoms it contains 3 Atoms: 767 768 769 Generating HDLC for residue 248 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 249 Number of atoms it contains 3 Atoms: 770 771 772 Generating HDLC for residue 249 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 250 Number of atoms it contains 3 Atoms: 773 774 775 Generating HDLC for residue 250 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 251 Number of atoms it contains 3 Atoms: 776 777 778 Generating HDLC for residue 251 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 252 Number of atoms it contains 3 Atoms: 779 780 781 Generating HDLC for residue 252 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 253 Number of atoms it contains 3 Atoms: 782 783 784 Generating HDLC for residue 253 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 254 Number of atoms it contains 3 Atoms: 785 786 787 Generating HDLC for residue 254 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 255 Number of atoms it contains 3 Atoms: 788 789 790 Generating HDLC for residue 255 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 256 Number of atoms it contains 3 Atoms: 791 792 793 Generating HDLC for residue 256 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 257 Number of atoms it contains 3 Atoms: 794 795 796 Generating HDLC for residue 257 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 258 Number of atoms it contains 3 Atoms: 797 798 799 Generating HDLC for residue 258 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 259 Number of atoms it contains 3 Atoms: 800 801 802 Generating HDLC for residue 259 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 260 Number of atoms it contains 3 Atoms: 803 804 805 Generating HDLC for residue 260 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 261 Number of atoms it contains 3 Atoms: 806 807 808 Generating HDLC for residue 261 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 262 Number of atoms it contains 3 Atoms: 809 810 811 Generating HDLC for residue 262 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 263 Number of atoms it contains 3 Atoms: 812 813 814 Generating HDLC for residue 263 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 264 Number of atoms it contains 3 Atoms: 815 816 817 Generating HDLC for residue 264 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 265 Number of atoms it contains 3 Atoms: 818 819 820 Generating HDLC for residue 265 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 266 Number of atoms it contains 3 Atoms: 821 822 823 Generating HDLC for residue 266 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 267 Number of atoms it contains 3 Atoms: 824 825 826 Generating HDLC for residue 267 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 268 Number of atoms it contains 3 Atoms: 827 828 829 Generating HDLC for residue 268 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 269 Number of atoms it contains 3 Atoms: 830 831 832 Generating HDLC for residue 269 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 270 Number of atoms it contains 3 Atoms: 833 834 835 Generating HDLC for residue 270 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 271 Number of atoms it contains 3 Atoms: 836 837 838 Generating HDLC for residue 271 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 272 Number of atoms it contains 3 Atoms: 839 840 841 Generating HDLC for residue 272 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 273 Number of atoms it contains 3 Atoms: 842 843 844 Generating HDLC for residue 273 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 274 Number of atoms it contains 3 Atoms: 845 846 847 Generating HDLC for residue 274 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 275 Number of atoms it contains 3 Atoms: 848 849 850 Generating HDLC for residue 275 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 276 Number of atoms it contains 3 Atoms: 851 852 853 Generating HDLC for residue 276 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 277 Number of atoms it contains 3 Atoms: 854 855 856 Generating HDLC for residue 277 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 278 Number of atoms it contains 3 Atoms: 857 858 859 Generating HDLC for residue 278 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 279 Number of atoms it contains 3 Atoms: 860 861 862 Generating HDLC for residue 279 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 280 Number of atoms it contains 3 Atoms: 863 864 865 Generating HDLC for residue 280 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 281 Number of atoms it contains 3 Atoms: 866 867 868 Generating HDLC for residue 281 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 282 Number of atoms it contains 3 Atoms: 869 870 871 Generating HDLC for residue 282 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 283 Number of atoms it contains 3 Atoms: 872 873 874 Generating HDLC for residue 283 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 284 Number of atoms it contains 3 Atoms: 875 876 877 Generating HDLC for residue 284 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 285 Number of atoms it contains 3 Atoms: 878 879 880 Generating HDLC for residue 285 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 286 Number of atoms it contains 3 Atoms: 881 882 883 Generating HDLC for residue 286 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 287 Number of atoms it contains 3 Atoms: 884 885 886 Generating HDLC for residue 287 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 288 Number of atoms it contains 3 Atoms: 887 888 889 Generating HDLC for residue 288 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 289 Number of atoms it contains 3 Atoms: 890 891 892 Generating HDLC for residue 289 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 290 Number of atoms it contains 3 Atoms: 893 894 895 Generating HDLC for residue 290 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 291 Number of atoms it contains 3 Atoms: 896 897 898 Generating HDLC for residue 291 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 292 Number of atoms it contains 3 Atoms: 899 900 901 Generating HDLC for residue 292 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 293 Number of atoms it contains 3 Atoms: 902 903 904 Generating HDLC for residue 293 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 294 Number of atoms it contains 3 Atoms: 905 906 907 Generating HDLC for residue 294 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 295 Number of atoms it contains 3 Atoms: 908 909 910 Generating HDLC for residue 295 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 296 Number of atoms it contains 3 Atoms: 911 912 913 Generating HDLC for residue 296 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 297 Number of atoms it contains 3 Atoms: 914 915 916 Generating HDLC for residue 297 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 298 Number of atoms it contains 3 Atoms: 917 918 919 Generating HDLC for residue 298 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 299 Number of atoms it contains 3 Atoms: 920 921 922 Generating HDLC for residue 299 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 300 Number of atoms it contains 3 Atoms: 923 924 925 Generating HDLC for residue 300 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 301 Number of atoms it contains 3 Atoms: 926 927 928 Generating HDLC for residue 301 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 302 Number of atoms it contains 3 Atoms: 929 930 931 Generating HDLC for residue 302 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 303 Number of atoms it contains 3 Atoms: 932 933 934 Generating HDLC for residue 303 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 304 Number of atoms it contains 3 Atoms: 935 936 937 Generating HDLC for residue 304 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 305 Number of atoms it contains 3 Atoms: 938 939 940 Generating HDLC for residue 305 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 306 Number of atoms it contains 3 Atoms: 941 942 943 Generating HDLC for residue 306 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 307 Number of atoms it contains 3 Atoms: 944 945 946 Generating HDLC for residue 307 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 308 Number of atoms it contains 3 Atoms: 947 948 949 Generating HDLC for residue 308 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 309 Number of atoms it contains 3 Atoms: 950 951 952 Generating HDLC for residue 309 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 310 Number of atoms it contains 3 Atoms: 953 954 955 Generating HDLC for residue 310 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 311 Number of atoms it contains 3 Atoms: 956 957 958 Generating HDLC for residue 311 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 312 Number of atoms it contains 3 Atoms: 959 960 961 Generating HDLC for residue 312 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 313 Number of atoms it contains 3 Atoms: 962 963 964 Generating HDLC for residue 313 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 314 Number of atoms it contains 3 Atoms: 965 966 967 Generating HDLC for residue 314 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 315 Number of atoms it contains 3 Atoms: 968 969 970 Generating HDLC for residue 315 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 316 Number of atoms it contains 3 Atoms: 971 972 973 Generating HDLC for residue 316 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 317 Number of atoms it contains 3 Atoms: 974 975 976 Generating HDLC for residue 317 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 318 Number of atoms it contains 3 Atoms: 977 978 979 Generating HDLC for residue 318 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 319 Number of atoms it contains 3 Atoms: 980 981 982 Generating HDLC for residue 319 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 320 Number of atoms it contains 3 Atoms: 983 984 985 Generating HDLC for residue 320 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 321 Number of atoms it contains 3 Atoms: 986 987 988 Generating HDLC for residue 321 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 322 Number of atoms it contains 3 Atoms: 989 990 991 Generating HDLC for residue 322 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 323 Number of atoms it contains 3 Atoms: 992 993 994 Generating HDLC for residue 323 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 324 Number of atoms it contains 3 Atoms: 995 996 997 Generating HDLC for residue 324 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 325 Number of atoms it contains 3 Atoms: 998 999 1000 Generating HDLC for residue 325 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 326 Number of atoms it contains 3 Atoms: 1001 1002 1003 Generating HDLC for residue 326 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 327 Number of atoms it contains 3 Atoms: 1004 1005 1006 Generating HDLC for residue 327 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 328 Number of atoms it contains 3 Atoms: 1007 1008 1009 Generating HDLC for residue 328 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 329 Number of atoms it contains 3 Atoms: 1010 1011 1012 Generating HDLC for residue 329 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 330 Number of atoms it contains 3 Atoms: 1013 1014 1015 Generating HDLC for residue 330 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 331 Number of atoms it contains 3 Atoms: 1016 1017 1018 Generating HDLC for residue 331 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 332 Number of atoms it contains 3 Atoms: 1019 1020 1021 Generating HDLC for residue 332 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 333 Number of atoms it contains 3 Atoms: 1022 1023 1024 Generating HDLC for residue 333 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 334 Number of atoms it contains 3 Atoms: 1025 1026 1027 Generating HDLC for residue 334 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 335 Number of atoms it contains 3 Atoms: 1028 1029 1030 Generating HDLC for residue 335 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 336 Number of atoms it contains 3 Atoms: 1031 1032 1033 Generating HDLC for residue 336 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 337 Number of atoms it contains 3 Atoms: 1034 1035 1036 Generating HDLC for residue 337 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 338 Number of atoms it contains 3 Atoms: 1037 1038 1039 Generating HDLC for residue 338 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 339 Number of atoms it contains 3 Atoms: 1040 1041 1042 Generating HDLC for residue 339 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 340 Number of atoms it contains 3 Atoms: 1043 1044 1045 Generating HDLC for residue 340 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 341 Number of atoms it contains 3 Atoms: 1046 1047 1048 Generating HDLC for residue 341 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 342 Number of atoms it contains 3 Atoms: 1049 1050 1051 Generating HDLC for residue 342 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 343 Number of atoms it contains 3 Atoms: 1052 1053 1054 Generating HDLC for residue 343 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 344 Number of atoms it contains 3 Atoms: 1055 1056 1057 Generating HDLC for residue 344 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 345 Number of atoms it contains 3 Atoms: 1058 1059 1060 Generating HDLC for residue 345 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 346 Number of atoms it contains 3 Atoms: 1061 1062 1063 Generating HDLC for residue 346 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 347 Number of atoms it contains 3 Atoms: 1064 1065 1066 Generating HDLC for residue 347 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 348 Number of atoms it contains 3 Atoms: 1067 1068 1069 Generating HDLC for residue 348 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 349 Number of atoms it contains 3 Atoms: 1070 1071 1072 Generating HDLC for residue 349 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 350 Number of atoms it contains 3 Atoms: 1073 1074 1075 Generating HDLC for residue 350 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 351 Number of atoms it contains 3 Atoms: 1076 1077 1078 Generating HDLC for residue 351 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 352 Number of atoms it contains 3 Atoms: 1079 1080 1081 Generating HDLC for residue 352 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 353 Number of atoms it contains 3 Atoms: 1082 1083 1084 Generating HDLC for residue 353 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 354 Number of atoms it contains 3 Atoms: 1085 1086 1087 Generating HDLC for residue 354 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 355 Number of atoms it contains 3 Atoms: 1088 1089 1090 Generating HDLC for residue 355 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 356 Number of atoms it contains 3 Atoms: 1091 1092 1093 Generating HDLC for residue 356 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 357 Number of atoms it contains 3 Atoms: 1094 1095 1096 Generating HDLC for residue 357 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 358 Number of atoms it contains 3 Atoms: 1097 1098 1099 Generating HDLC for residue 358 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 359 Number of atoms it contains 3 Atoms: 1100 1101 1102 Generating HDLC for residue 359 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 360 Number of atoms it contains 3 Atoms: 1103 1104 1105 Generating HDLC for residue 360 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 361 Number of atoms it contains 3 Atoms: 1106 1107 1108 Generating HDLC for residue 361 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 362 Number of atoms it contains 3 Atoms: 1109 1110 1111 Generating HDLC for residue 362 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 363 Number of atoms it contains 3 Atoms: 1112 1113 1114 Generating HDLC for residue 363 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 364 Number of atoms it contains 3 Atoms: 1115 1116 1117 Generating HDLC for residue 364 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 365 Number of atoms it contains 3 Atoms: 1118 1119 1120 Generating HDLC for residue 365 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 366 Number of atoms it contains 3 Atoms: 1121 1122 1123 Generating HDLC for residue 366 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 367 Number of atoms it contains 3 Atoms: 1124 1125 1126 Generating HDLC for residue 367 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 368 Number of atoms it contains 3 Atoms: 1127 1128 1129 Generating HDLC for residue 368 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 369 Number of atoms it contains 3 Atoms: 1130 1131 1132 Generating HDLC for residue 369 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 370 Number of atoms it contains 3 Atoms: 1133 1134 1135 Generating HDLC for residue 370 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 371 Number of atoms it contains 3 Atoms: 1136 1137 1138 Generating HDLC for residue 371 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 372 Number of atoms it contains 3 Atoms: 1139 1140 1141 Generating HDLC for residue 372 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 373 Number of atoms it contains 3 Atoms: 1142 1143 1144 Generating HDLC for residue 373 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 374 Number of atoms it contains 3 Atoms: 1145 1146 1147 Generating HDLC for residue 374 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 375 Number of atoms it contains 3 Atoms: 1148 1149 1150 Generating HDLC for residue 375 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 376 Number of atoms it contains 3 Atoms: 1151 1152 1153 Generating HDLC for residue 376 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 377 Number of atoms it contains 3 Atoms: 1154 1155 1156 Generating HDLC for residue 377 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 378 Number of atoms it contains 3 Atoms: 1157 1158 1159 Generating HDLC for residue 378 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 379 Number of atoms it contains 3 Atoms: 1160 1161 1162 Generating HDLC for residue 379 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 380 Number of atoms it contains 3 Atoms: 1163 1164 1165 Generating HDLC for residue 380 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 381 Number of atoms it contains 3 Atoms: 1166 1167 1168 Generating HDLC for residue 381 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 382 Number of atoms it contains 3 Atoms: 1169 1170 1171 Generating HDLC for residue 382 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 383 Number of atoms it contains 3 Atoms: 1172 1173 1174 Generating HDLC for residue 383 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 384 Number of atoms it contains 3 Atoms: 1175 1176 1177 Generating HDLC for residue 384 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 385 Number of atoms it contains 3 Atoms: 1178 1179 1180 Generating HDLC for residue 385 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 386 Number of atoms it contains 3 Atoms: 1181 1182 1183 Generating HDLC for residue 386 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 387 Number of atoms it contains 3 Atoms: 1184 1185 1186 Generating HDLC for residue 387 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 388 Number of atoms it contains 3 Atoms: 1187 1188 1189 Generating HDLC for residue 388 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 389 Number of atoms it contains 3 Atoms: 1190 1191 1192 Generating HDLC for residue 389 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 390 Number of atoms it contains 3 Atoms: 1193 1194 1195 Generating HDLC for residue 390 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 391 Number of atoms it contains 3 Atoms: 1196 1197 1198 Generating HDLC for residue 391 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 392 Number of atoms it contains 3 Atoms: 1199 1200 1201 Generating HDLC for residue 392 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 393 Number of atoms it contains 3 Atoms: 1202 1203 1204 Generating HDLC for residue 393 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 394 Number of atoms it contains 3 Atoms: 1205 1206 1207 Generating HDLC for residue 394 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 395 Number of atoms it contains 3 Atoms: 1208 1209 1210 Generating HDLC for residue 395 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 396 Number of atoms it contains 3 Atoms: 1211 1212 1213 Generating HDLC for residue 396 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 397 Number of atoms it contains 3 Atoms: 1214 1215 1216 Generating HDLC for residue 397 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 398 Number of atoms it contains 3 Atoms: 1217 1218 1219 Generating HDLC for residue 398 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 399 Number of atoms it contains 3 Atoms: 1220 1221 1222 Generating HDLC for residue 399 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 400 Number of atoms it contains 3 Atoms: 1223 1224 1225 Generating HDLC for residue 400 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 401 Number of atoms it contains 3 Atoms: 1226 1227 1228 Generating HDLC for residue 401 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 402 Number of atoms it contains 3 Atoms: 1229 1230 1231 Generating HDLC for residue 402 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 403 Number of atoms it contains 3 Atoms: 1232 1233 1234 Generating HDLC for residue 403 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 404 Number of atoms it contains 3 Atoms: 1235 1236 1237 Generating HDLC for residue 404 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 405 Number of atoms it contains 3 Atoms: 1238 1239 1240 Generating HDLC for residue 405 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 406 Number of atoms it contains 3 Atoms: 1241 1242 1243 Generating HDLC for residue 406 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 407 Number of atoms it contains 3 Atoms: 1244 1245 1246 Generating HDLC for residue 407 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 408 Number of atoms it contains 3 Atoms: 1247 1248 1249 Generating HDLC for residue 408 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 409 Number of atoms it contains 3 Atoms: 1250 1251 1252 Generating HDLC for residue 409 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 410 Number of atoms it contains 3 Atoms: 1253 1254 1255 Generating HDLC for residue 410 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 411 Number of atoms it contains 3 Atoms: 1256 1257 1258 Generating HDLC for residue 411 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 412 Number of atoms it contains 3 Atoms: 1259 1260 1261 Generating HDLC for residue 412 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 413 Number of atoms it contains 3 Atoms: 1262 1263 1264 Generating HDLC for residue 413 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 414 Number of atoms it contains 3 Atoms: 1265 1266 1267 Generating HDLC for residue 414 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 415 Number of atoms it contains 3 Atoms: 1268 1269 1270 Generating HDLC for residue 415 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 416 Number of atoms it contains 3 Atoms: 1271 1272 1273 Generating HDLC for residue 416 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 417 Number of atoms it contains 3 Atoms: 1274 1275 1276 Generating HDLC for residue 417 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 418 Number of atoms it contains 3 Atoms: 1277 1278 1279 Generating HDLC for residue 418 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 419 Number of atoms it contains 3 Atoms: 1280 1281 1282 Generating HDLC for residue 419 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 420 Number of atoms it contains 3 Atoms: 1283 1284 1285 Generating HDLC for residue 420 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 421 Number of atoms it contains 3 Atoms: 1286 1287 1288 Generating HDLC for residue 421 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 422 Number of atoms it contains 3 Atoms: 1289 1290 1291 Generating HDLC for residue 422 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 423 Number of atoms it contains 3 Atoms: 1292 1293 1294 Generating HDLC for residue 423 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 424 Number of atoms it contains 3 Atoms: 1295 1296 1297 Generating HDLC for residue 424 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 425 Number of atoms it contains 3 Atoms: 1301 1302 1303 Generating HDLC for residue 425 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 426 Number of atoms it contains 3 Atoms: 1304 1305 1306 Generating HDLC for residue 426 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 427 Number of atoms it contains 3 Atoms: 1307 1308 1309 Generating HDLC for residue 427 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 428 Number of atoms it contains 3 Atoms: 1310 1311 1312 Generating HDLC for residue 428 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 429 Number of atoms it contains 3 Atoms: 1313 1314 1315 Generating HDLC for residue 429 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 430 Number of atoms it contains 3 Atoms: 1316 1317 1318 Generating HDLC for residue 430 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 431 Number of atoms it contains 3 Atoms: 1319 1320 1321 Generating HDLC for residue 431 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 432 Number of atoms it contains 3 Atoms: 1322 1323 1324 Generating HDLC for residue 432 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 433 Number of atoms it contains 3 Atoms: 1325 1326 1327 Generating HDLC for residue 433 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 434 Number of atoms it contains 3 Atoms: 1328 1329 1330 Generating HDLC for residue 434 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 435 Number of atoms it contains 3 Atoms: 1331 1332 1333 Generating HDLC for residue 435 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 436 Number of atoms it contains 3 Atoms: 1334 1335 1336 Generating HDLC for residue 436 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 437 Number of atoms it contains 3 Atoms: 1337 1338 1339 Generating HDLC for residue 437 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 438 Number of atoms it contains 3 Atoms: 1340 1341 1342 Generating HDLC for residue 438 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 439 Number of atoms it contains 3 Atoms: 1343 1344 1345 Generating HDLC for residue 439 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 440 Number of atoms it contains 3 Atoms: 1346 1347 1348 Generating HDLC for residue 440 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 441 Number of atoms it contains 3 Atoms: 1349 1350 1351 Generating HDLC for residue 441 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 442 Number of atoms it contains 3 Atoms: 1352 1353 1354 Generating HDLC for residue 442 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 443 Number of atoms it contains 3 Atoms: 1355 1356 1357 Generating HDLC for residue 443 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 444 Number of atoms it contains 3 Atoms: 1358 1359 1360 Generating HDLC for residue 444 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 445 Number of atoms it contains 3 Atoms: 1361 1362 1363 Generating HDLC for residue 445 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 446 Number of atoms it contains 3 Atoms: 1364 1365 1366 Generating HDLC for residue 446 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 447 Number of atoms it contains 3 Atoms: 1367 1368 1369 Generating HDLC for residue 447 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 448 Number of atoms it contains 3 Atoms: 1370 1371 1372 Generating HDLC for residue 448 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 449 Number of atoms it contains 3 Atoms: 1373 1374 1375 Generating HDLC for residue 449 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 450 Number of atoms it contains 3 Atoms: 1376 1377 1378 Generating HDLC for residue 450 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 451 Number of atoms it contains 3 Atoms: 1379 1380 1381 Generating HDLC for residue 451 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 452 Number of atoms it contains 3 Atoms: 1382 1383 1384 Generating HDLC for residue 452 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 453 Number of atoms it contains 3 Atoms: 1385 1386 1387 Generating HDLC for residue 453 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 454 Number of atoms it contains 3 Atoms: 1388 1389 1390 Generating HDLC for residue 454 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 455 Number of atoms it contains 3 Atoms: 1391 1392 1393 Generating HDLC for residue 455 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 456 Number of atoms it contains 3 Atoms: 1394 1395 1396 Generating HDLC for residue 456 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 457 Number of atoms it contains 3 Atoms: 1397 1398 1399 Generating HDLC for residue 457 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 458 Number of atoms it contains 3 Atoms: 1400 1401 1402 Generating HDLC for residue 458 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 459 Number of atoms it contains 3 Atoms: 1403 1404 1405 Generating HDLC for residue 459 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 460 Number of atoms it contains 3 Atoms: 1406 1407 1408 Generating HDLC for residue 460 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 461 Number of atoms it contains 3 Atoms: 1409 1410 1411 Generating HDLC for residue 461 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 462 Number of atoms it contains 3 Atoms: 1412 1413 1414 Generating HDLC for residue 462 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 463 Number of atoms it contains 3 Atoms: 1415 1416 1417 Generating HDLC for residue 463 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 464 Number of atoms it contains 3 Atoms: 1418 1419 1420 Generating HDLC for residue 464 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 465 Number of atoms it contains 3 Atoms: 1421 1422 1423 Generating HDLC for residue 465 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 466 Number of atoms it contains 3 Atoms: 1424 1425 1426 Generating HDLC for residue 466 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 467 Number of atoms it contains 3 Atoms: 1427 1428 1429 Generating HDLC for residue 467 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 468 Number of atoms it contains 3 Atoms: 1430 1431 1432 Generating HDLC for residue 468 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 469 Number of atoms it contains 3 Atoms: 1433 1434 1435 Generating HDLC for residue 469 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 470 Number of atoms it contains 3 Atoms: 1436 1437 1438 Generating HDLC for residue 470 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 471 Number of atoms it contains 3 Atoms: 1439 1440 1441 Generating HDLC for residue 471 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 472 Number of atoms it contains 3 Atoms: 1442 1443 1444 Generating HDLC for residue 472 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 473 Number of atoms it contains 3 Atoms: 1445 1446 1447 Generating HDLC for residue 473 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 474 Number of atoms it contains 3 Atoms: 1448 1449 1450 Generating HDLC for residue 474 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 475 Number of atoms it contains 3 Atoms: 1451 1452 1453 Generating HDLC for residue 475 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 476 Number of atoms it contains 3 Atoms: 1454 1455 1456 Generating HDLC for residue 476 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 477 Number of atoms it contains 3 Atoms: 1457 1458 1459 Generating HDLC for residue 477 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 478 Number of atoms it contains 3 Atoms: 1460 1461 1462 Generating HDLC for residue 478 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 479 Number of atoms it contains 3 Atoms: 1463 1464 1465 Generating HDLC for residue 479 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 480 Number of atoms it contains 3 Atoms: 1466 1467 1468 Generating HDLC for residue 480 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 481 Number of atoms it contains 3 Atoms: 1469 1470 1471 Generating HDLC for residue 481 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 482 Number of atoms it contains 3 Atoms: 1472 1473 1474 Generating HDLC for residue 482 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 483 Number of atoms it contains 3 Atoms: 1475 1476 1477 Generating HDLC for residue 483 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 484 Number of atoms it contains 3 Atoms: 1478 1479 1480 Generating HDLC for residue 484 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 485 Number of atoms it contains 3 Atoms: 1481 1482 1483 Generating HDLC for residue 485 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 486 Number of atoms it contains 3 Atoms: 1484 1485 1486 Generating HDLC for residue 486 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 487 Number of atoms it contains 3 Atoms: 1487 1488 1489 Generating HDLC for residue 487 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 488 Number of atoms it contains 3 Atoms: 1490 1491 1492 Generating HDLC for residue 488 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 489 Number of atoms it contains 3 Atoms: 1493 1494 1495 Generating HDLC for residue 489 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 490 Number of atoms it contains 3 Atoms: 1496 1497 1498 Generating HDLC for residue 490 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 491 Number of atoms it contains 3 Atoms: 1499 1500 1501 Generating HDLC for residue 491 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 492 Number of atoms it contains 3 Atoms: 1502 1503 1504 Generating HDLC for residue 492 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 493 Number of atoms it contains 3 Atoms: 1505 1506 1507 Generating HDLC for residue 493 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 494 Number of atoms it contains 3 Atoms: 1508 1509 1510 Generating HDLC for residue 494 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 495 Number of atoms it contains 3 Atoms: 1511 1512 1513 Generating HDLC for residue 495 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 496 Number of atoms it contains 3 Atoms: 1514 1515 1516 Generating HDLC for residue 496 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 497 Number of atoms it contains 3 Atoms: 1517 1518 1519 Generating HDLC for residue 497 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 498 Number of atoms it contains 3 Atoms: 1520 1521 1522 Generating HDLC for residue 498 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 499 Number of atoms it contains 3 Atoms: 1523 1524 1525 Generating HDLC for residue 499 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 500 Number of atoms it contains 3 Atoms: 1526 1527 1528 Generating HDLC for residue 500 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 501 Number of atoms it contains 3 Atoms: 1529 1530 1531 Generating HDLC for residue 501 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 502 Number of atoms it contains 3 Atoms: 1532 1533 1534 Generating HDLC for residue 502 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 503 Number of atoms it contains 3 Atoms: 1535 1536 1537 Generating HDLC for residue 503 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 504 Number of atoms it contains 3 Atoms: 1538 1539 1540 Generating HDLC for residue 504 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 505 Number of atoms it contains 3 Atoms: 1541 1542 1543 Generating HDLC for residue 505 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 506 Number of atoms it contains 3 Atoms: 1544 1545 1546 Generating HDLC for residue 506 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 507 Number of atoms it contains 3 Atoms: 1547 1548 1549 Generating HDLC for residue 507 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 508 Number of atoms it contains 3 Atoms: 1550 1551 1552 Generating HDLC for residue 508 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 509 Number of atoms it contains 3 Atoms: 1553 1554 1555 Generating HDLC for residue 509 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 510 Number of atoms it contains 3 Atoms: 1556 1557 1558 Generating HDLC for residue 510 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 511 Number of atoms it contains 3 Atoms: 1559 1560 1561 Generating HDLC for residue 511 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 512 Number of atoms it contains 3 Atoms: 1562 1563 1564 Generating HDLC for residue 512 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 513 Number of atoms it contains 3 Atoms: 1565 1566 1567 Generating HDLC for residue 513 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 514 Number of atoms it contains 3 Atoms: 1568 1569 1570 Generating HDLC for residue 514 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 515 Number of atoms it contains 3 Atoms: 1571 1572 1573 Generating HDLC for residue 515 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 516 Number of atoms it contains 3 Atoms: 1574 1575 1576 Generating HDLC for residue 516 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 517 Number of atoms it contains 3 Atoms: 1577 1578 1579 Generating HDLC for residue 517 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 518 Number of atoms it contains 3 Atoms: 1580 1581 1582 Generating HDLC for residue 518 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 519 Number of atoms it contains 3 Atoms: 1583 1584 1585 Generating HDLC for residue 519 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 520 Number of atoms it contains 3 Atoms: 1586 1587 1588 Generating HDLC for residue 520 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 521 Number of atoms it contains 3 Atoms: 1589 1590 1591 Generating HDLC for residue 521 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 522 Number of atoms it contains 3 Atoms: 1592 1593 1594 Generating HDLC for residue 522 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 523 Number of atoms it contains 3 Atoms: 1595 1596 1597 Generating HDLC for residue 523 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 524 Number of atoms it contains 3 Atoms: 1598 1599 1600 Generating HDLC for residue 524 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 525 Number of atoms it contains 3 Atoms: 1601 1602 1603 Generating HDLC for residue 525 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 526 Number of atoms it contains 3 Atoms: 1604 1605 1606 Generating HDLC for residue 526 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 527 Number of atoms it contains 3 Atoms: 1607 1608 1609 Generating HDLC for residue 527 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 528 Number of atoms it contains 3 Atoms: 1610 1611 1612 Generating HDLC for residue 528 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 529 Number of atoms it contains 3 Atoms: 1613 1614 1615 Generating HDLC for residue 529 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 530 Number of atoms it contains 3 Atoms: 1616 1617 1618 Generating HDLC for residue 530 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 531 Number of atoms it contains 3 Atoms: 1619 1620 1621 Generating HDLC for residue 531 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 532 Number of atoms it contains 3 Atoms: 1622 1623 1624 Generating HDLC for residue 532 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 533 Number of atoms it contains 3 Atoms: 1625 1626 1627 Generating HDLC for residue 533 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 534 Number of atoms it contains 3 Atoms: 1628 1629 1630 Generating HDLC for residue 534 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 535 Number of atoms it contains 3 Atoms: 1631 1632 1633 Generating HDLC for residue 535 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 536 Number of atoms it contains 3 Atoms: 1634 1635 1636 Generating HDLC for residue 536 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 537 Number of atoms it contains 3 Atoms: 1637 1638 1639 Generating HDLC for residue 537 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 538 Number of atoms it contains 3 Atoms: 1640 1641 1642 Generating HDLC for residue 538 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 539 Number of atoms it contains 3 Atoms: 1643 1644 1645 Generating HDLC for residue 539 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 540 Number of atoms it contains 3 Atoms: 1646 1647 1648 Generating HDLC for residue 540 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 541 Number of atoms it contains 3 Atoms: 1649 1650 1651 Generating HDLC for residue 541 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 542 Number of atoms it contains 3 Atoms: 1652 1653 1654 Generating HDLC for residue 542 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 543 Number of atoms it contains 3 Atoms: 1655 1656 1657 Generating HDLC for residue 543 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 544 Number of atoms it contains 3 Atoms: 1658 1659 1660 Generating HDLC for residue 544 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 545 Number of atoms it contains 3 Atoms: 1661 1662 1663 Generating HDLC for residue 545 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 546 Number of atoms it contains 3 Atoms: 1664 1665 1666 Generating HDLC for residue 546 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 547 Number of atoms it contains 3 Atoms: 1667 1668 1669 Generating HDLC for residue 547 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 548 Number of atoms it contains 3 Atoms: 1670 1671 1672 Generating HDLC for residue 548 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 549 Number of atoms it contains 3 Atoms: 1673 1674 1675 Generating HDLC for residue 549 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 550 Number of atoms it contains 3 Atoms: 1676 1677 1678 Generating HDLC for residue 550 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 551 Number of atoms it contains 3 Atoms: 1679 1680 1681 Generating HDLC for residue 551 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 552 Number of atoms it contains 3 Atoms: 1682 1683 1684 Generating HDLC for residue 552 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 553 Number of atoms it contains 3 Atoms: 1685 1686 1687 Generating HDLC for residue 553 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 554 Number of atoms it contains 3 Atoms: 1688 1689 1690 Generating HDLC for residue 554 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 555 Number of atoms it contains 3 Atoms: 1691 1692 1693 Generating HDLC for residue 555 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 556 Number of atoms it contains 3 Atoms: 1694 1695 1696 Generating HDLC for residue 556 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 557 Number of atoms it contains 3 Atoms: 1697 1698 1699 Generating HDLC for residue 557 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 558 Number of atoms it contains 3 Atoms: 1700 1701 1702 Generating HDLC for residue 558 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 559 Number of atoms it contains 3 Atoms: 1703 1704 1705 Generating HDLC for residue 559 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 560 Number of atoms it contains 3 Atoms: 1706 1707 1708 Generating HDLC for residue 560 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 561 Number of atoms it contains 3 Atoms: 1709 1710 1711 Generating HDLC for residue 561 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 562 Number of atoms it contains 3 Atoms: 1712 1713 1714 Generating HDLC for residue 562 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 563 Number of atoms it contains 3 Atoms: 1715 1716 1717 Generating HDLC for residue 563 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 564 Number of atoms it contains 3 Atoms: 1718 1719 1720 Generating HDLC for residue 564 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 565 Number of atoms it contains 3 Atoms: 1721 1722 1723 Generating HDLC for residue 565 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 566 Number of atoms it contains 3 Atoms: 1724 1725 1726 Generating HDLC for residue 566 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 567 Number of atoms it contains 3 Atoms: 1727 1728 1729 Generating HDLC for residue 567 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 568 Number of atoms it contains 3 Atoms: 1730 1731 1732 Generating HDLC for residue 568 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 569 Number of atoms it contains 3 Atoms: 1733 1734 1735 Generating HDLC for residue 569 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 570 Number of atoms it contains 3 Atoms: 1736 1737 1738 Generating HDLC for residue 570 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 571 Number of atoms it contains 3 Atoms: 1739 1740 1741 Generating HDLC for residue 571 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 572 Number of atoms it contains 3 Atoms: 1742 1743 1744 Generating HDLC for residue 572 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 573 Number of atoms it contains 3 Atoms: 1745 1746 1747 Generating HDLC for residue 573 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 574 Number of atoms it contains 3 Atoms: 1748 1749 1750 Generating HDLC for residue 574 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 575 Number of atoms it contains 3 Atoms: 1751 1752 1753 Generating HDLC for residue 575 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 576 Number of atoms it contains 3 Atoms: 1754 1755 1756 Generating HDLC for residue 576 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 577 Number of atoms it contains 3 Atoms: 1757 1758 1759 Generating HDLC for residue 577 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 578 Number of atoms it contains 3 Atoms: 1760 1761 1762 Generating HDLC for residue 578 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 579 Number of atoms it contains 3 Atoms: 1763 1764 1765 Generating HDLC for residue 579 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 580 Number of atoms it contains 3 Atoms: 1766 1767 1768 Generating HDLC for residue 580 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 581 Number of atoms it contains 3 Atoms: 1769 1770 1771 Generating HDLC for residue 581 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 582 Number of atoms it contains 3 Atoms: 1772 1773 1774 Generating HDLC for residue 582 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 583 Number of atoms it contains 3 Atoms: 1775 1776 1777 Generating HDLC for residue 583 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 584 Number of atoms it contains 3 Atoms: 1778 1779 1780 Generating HDLC for residue 584 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 585 Number of atoms it contains 3 Atoms: 1781 1782 1783 Generating HDLC for residue 585 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 586 Number of atoms it contains 3 Atoms: 1784 1785 1786 Generating HDLC for residue 586 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 587 Number of atoms it contains 3 Atoms: 1787 1788 1789 Generating HDLC for residue 587 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 588 Number of atoms it contains 3 Atoms: 1790 1791 1792 Generating HDLC for residue 588 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 589 Number of atoms it contains 3 Atoms: 1793 1794 1795 Generating HDLC for residue 589 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 590 Number of atoms it contains 3 Atoms: 1796 1797 1798 Generating HDLC for residue 590 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 591 Number of atoms it contains 3 Atoms: 1799 1800 1801 Generating HDLC for residue 591 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 592 Number of atoms it contains 3 Atoms: 1802 1803 1804 Generating HDLC for residue 592 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 593 Number of atoms it contains 3 Atoms: 1805 1806 1807 Generating HDLC for residue 593 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 594 Number of atoms it contains 3 Atoms: 1808 1809 1810 Generating HDLC for residue 594 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 595 Number of atoms it contains 3 Atoms: 1811 1812 1813 Generating HDLC for residue 595 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 596 Number of atoms it contains 3 Atoms: 1814 1815 1816 Generating HDLC for residue 596 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 597 Number of atoms it contains 3 Atoms: 1817 1818 1819 Generating HDLC for residue 597 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 598 Number of atoms it contains 3 Atoms: 1820 1821 1822 Generating HDLC for residue 598 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 599 Number of atoms it contains 3 Atoms: 1823 1824 1825 Generating HDLC for residue 599 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 600 Number of atoms it contains 3 Atoms: 1826 1827 1828 Generating HDLC for residue 600 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 601 Number of atoms it contains 3 Atoms: 1829 1830 1831 Generating HDLC for residue 601 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 602 Number of atoms it contains 3 Atoms: 1832 1833 1834 Generating HDLC for residue 602 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 603 Number of atoms it contains 3 Atoms: 1835 1836 1837 Generating HDLC for residue 603 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 604 Number of atoms it contains 3 Atoms: 1838 1839 1840 Generating HDLC for residue 604 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 605 Number of atoms it contains 3 Atoms: 1841 1842 1843 Generating HDLC for residue 605 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 606 Number of atoms it contains 3 Atoms: 1844 1845 1846 Generating HDLC for residue 606 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 607 Number of atoms it contains 3 Atoms: 1847 1848 1849 Generating HDLC for residue 607 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 608 Number of atoms it contains 3 Atoms: 1850 1851 1852 Generating HDLC for residue 608 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 609 Number of atoms it contains 3 Atoms: 1853 1854 1855 Generating HDLC for residue 609 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 610 Number of atoms it contains 3 Atoms: 1856 1857 1858 Generating HDLC for residue 610 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 611 Number of atoms it contains 3 Atoms: 1859 1860 1861 Generating HDLC for residue 611 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 612 Number of atoms it contains 3 Atoms: 1862 1863 1864 Generating HDLC for residue 612 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 613 Number of atoms it contains 3 Atoms: 1865 1866 1867 Generating HDLC for residue 613 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 614 Number of atoms it contains 3 Atoms: 1868 1869 1870 Generating HDLC for residue 614 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 615 Number of atoms it contains 3 Atoms: 1871 1872 1873 Generating HDLC for residue 615 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 616 Number of atoms it contains 3 Atoms: 1874 1875 1876 Generating HDLC for residue 616 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 617 Number of atoms it contains 3 Atoms: 1877 1878 1879 Generating HDLC for residue 617 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 618 Number of atoms it contains 3 Atoms: 1880 1881 1882 Generating HDLC for residue 618 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 619 Number of atoms it contains 3 Atoms: 1883 1884 1885 Generating HDLC for residue 619 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 620 Number of atoms it contains 3 Atoms: 1886 1887 1888 Generating HDLC for residue 620 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 621 Number of atoms it contains 3 Atoms: 1889 1890 1891 Generating HDLC for residue 621 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 622 Number of atoms it contains 3 Atoms: 1892 1893 1894 Generating HDLC for residue 622 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 623 Number of atoms it contains 3 Atoms: 1895 1896 1897 Generating HDLC for residue 623 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 624 Number of atoms it contains 3 Atoms: 1898 1899 1900 Generating HDLC for residue 624 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 625 Number of atoms it contains 3 Atoms: 1901 1902 1903 Generating HDLC for residue 625 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 626 Number of atoms it contains 3 Atoms: 1904 1905 1906 Generating HDLC for residue 626 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 627 Number of atoms it contains 3 Atoms: 1907 1908 1909 Generating HDLC for residue 627 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 628 Number of atoms it contains 3 Atoms: 1910 1911 1912 Generating HDLC for residue 628 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 629 Number of atoms it contains 3 Atoms: 1913 1914 1915 Generating HDLC for residue 629 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 630 Number of atoms it contains 3 Atoms: 1916 1917 1918 Generating HDLC for residue 630 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 631 Number of atoms it contains 3 Atoms: 1919 1920 1921 Generating HDLC for residue 631 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 632 Number of atoms it contains 3 Atoms: 1922 1923 1924 Generating HDLC for residue 632 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 633 Number of atoms it contains 3 Atoms: 1925 1926 1927 Generating HDLC for residue 633 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 634 Number of atoms it contains 3 Atoms: 1928 1929 1930 Generating HDLC for residue 634 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 635 Number of atoms it contains 3 Atoms: 1931 1932 1933 Generating HDLC for residue 635 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 636 Number of atoms it contains 3 Atoms: 1934 1935 1936 Generating HDLC for residue 636 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 637 Number of atoms it contains 3 Atoms: 1937 1938 1939 Generating HDLC for residue 637 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 638 Number of atoms it contains 3 Atoms: 1940 1941 1942 Generating HDLC for residue 638 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 639 Number of atoms it contains 3 Atoms: 1943 1944 1945 Generating HDLC for residue 639 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 640 Number of atoms it contains 3 Atoms: 1946 1947 1948 Generating HDLC for residue 640 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 641 Number of atoms it contains 3 Atoms: 1949 1950 1951 Generating HDLC for residue 641 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 642 Number of atoms it contains 3 Atoms: 1952 1953 1954 Generating HDLC for residue 642 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 643 Number of atoms it contains 3 Atoms: 1955 1956 1957 Generating HDLC for residue 643 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 644 Number of atoms it contains 3 Atoms: 1958 1959 1960 Generating HDLC for residue 644 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 645 Number of atoms it contains 3 Atoms: 1961 1962 1963 Generating HDLC for residue 645 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 646 Number of atoms it contains 3 Atoms: 1964 1965 1966 Generating HDLC for residue 646 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 647 Number of atoms it contains 3 Atoms: 1967 1968 1969 Generating HDLC for residue 647 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 648 Number of atoms it contains 3 Atoms: 1970 1971 1972 Generating HDLC for residue 648 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 649 Number of atoms it contains 3 Atoms: 1973 1974 1975 Generating HDLC for residue 649 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 650 Number of atoms it contains 3 Atoms: 1976 1977 1978 Generating HDLC for residue 650 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 651 Number of atoms it contains 3 Atoms: 1979 1980 1981 Generating HDLC for residue 651 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 652 Number of atoms it contains 3 Atoms: 1982 1983 1984 Generating HDLC for residue 652 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 653 Number of atoms it contains 3 Atoms: 1985 1986 1987 Generating HDLC for residue 653 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 654 Number of atoms it contains 3 Atoms: 1988 1989 1990 Generating HDLC for residue 654 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 655 Number of atoms it contains 3 Atoms: 1991 1992 1993 Generating HDLC for residue 655 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 656 Number of atoms it contains 3 Atoms: 1994 1995 1996 Generating HDLC for residue 656 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 657 Number of atoms it contains 3 Atoms: 1997 1998 1999 Generating HDLC for residue 657 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 658 Number of atoms it contains 3 Atoms: 2000 2001 2002 Generating HDLC for residue 658 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 659 Number of atoms it contains 3 Atoms: 2003 2004 2005 Generating HDLC for residue 659 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 660 Number of atoms it contains 3 Atoms: 2006 2007 2008 Generating HDLC for residue 660 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 661 Number of atoms it contains 3 Atoms: 2009 2010 2011 Generating HDLC for residue 661 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 662 Number of atoms it contains 3 Atoms: 2012 2013 2014 Generating HDLC for residue 662 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 663 Number of atoms it contains 3 Atoms: 2015 2016 2017 Generating HDLC for residue 663 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 664 Number of atoms it contains 3 Atoms: 2018 2019 2020 Generating HDLC for residue 664 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 665 Number of atoms it contains 3 Atoms: 2021 2022 2023 Generating HDLC for residue 665 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 666 Number of atoms it contains 3 Atoms: 2024 2025 2026 Generating HDLC for residue 666 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 667 Number of atoms it contains 3 Atoms: 2027 2028 2029 Generating HDLC for residue 667 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 668 Number of atoms it contains 3 Atoms: 2030 2031 2032 Generating HDLC for residue 668 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 669 Number of atoms it contains 3 Atoms: 2033 2034 2035 Generating HDLC for residue 669 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 670 Number of atoms it contains 3 Atoms: 2036 2037 2038 Generating HDLC for residue 670 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 671 Number of atoms it contains 3 Atoms: 2039 2040 2041 Generating HDLC for residue 671 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 672 Number of atoms it contains 3 Atoms: 2042 2043 2044 Generating HDLC for residue 672 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 673 Number of atoms it contains 3 Atoms: 2045 2046 2047 Generating HDLC for residue 673 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 674 Number of atoms it contains 3 Atoms: 2048 2049 2050 Generating HDLC for residue 674 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 675 Number of atoms it contains 3 Atoms: 2051 2052 2053 Generating HDLC for residue 675 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 676 Number of atoms it contains 3 Atoms: 2054 2055 2056 Generating HDLC for residue 676 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 677 Number of atoms it contains 3 Atoms: 2057 2058 2059 Generating HDLC for residue 677 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 678 Number of atoms it contains 3 Atoms: 2060 2061 2062 Generating HDLC for residue 678 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 679 Number of atoms it contains 3 Atoms: 2063 2064 2065 Generating HDLC for residue 679 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 680 Number of atoms it contains 3 Atoms: 2066 2067 2068 Generating HDLC for residue 680 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 681 Number of atoms it contains 3 Atoms: 2069 2070 2071 Generating HDLC for residue 681 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 682 Number of atoms it contains 3 Atoms: 2072 2073 2074 Generating HDLC for residue 682 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 683 Number of atoms it contains 3 Atoms: 2075 2076 2077 Generating HDLC for residue 683 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 684 Number of atoms it contains 3 Atoms: 2078 2079 2080 Generating HDLC for residue 684 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 685 Number of atoms it contains 3 Atoms: 2081 2082 2083 Generating HDLC for residue 685 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 686 Number of atoms it contains 3 Atoms: 2084 2085 2086 Generating HDLC for residue 686 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 687 Number of atoms it contains 3 Atoms: 2087 2088 2089 Generating HDLC for residue 687 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 688 Number of atoms it contains 3 Atoms: 2090 2091 2092 Generating HDLC for residue 688 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 689 Number of atoms it contains 3 Atoms: 2093 2094 2095 Generating HDLC for residue 689 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 690 Number of atoms it contains 3 Atoms: 2096 2097 2098 Generating HDLC for residue 690 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 691 Number of atoms it contains 3 Atoms: 2099 2100 2101 Generating HDLC for residue 691 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 692 Number of atoms it contains 3 Atoms: 2102 2103 2104 Generating HDLC for residue 692 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 693 Number of atoms it contains 3 Atoms: 2105 2106 2107 Generating HDLC for residue 693 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 694 Number of atoms it contains 3 Atoms: 2108 2109 2110 Generating HDLC for residue 694 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 695 Number of atoms it contains 3 Atoms: 2111 2112 2113 Generating HDLC for residue 695 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 696 Number of atoms it contains 3 Atoms: 2114 2115 2116 Generating HDLC for residue 696 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 697 Number of atoms it contains 3 Atoms: 2117 2118 2119 Generating HDLC for residue 697 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 698 Number of atoms it contains 3 Atoms: 2120 2121 2122 Generating HDLC for residue 698 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 699 Number of atoms it contains 3 Atoms: 2123 2124 2125 Generating HDLC for residue 699 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 700 Number of atoms it contains 3 Atoms: 2126 2127 2128 Generating HDLC for residue 700 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 701 Number of atoms it contains 3 Atoms: 2129 2130 2131 Generating HDLC for residue 701 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 702 Number of atoms it contains 3 Atoms: 2132 2133 2134 Generating HDLC for residue 702 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 703 Number of atoms it contains 3 Atoms: 2135 2136 2137 Generating HDLC for residue 703 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 704 Number of atoms it contains 3 Atoms: 2138 2139 2140 Generating HDLC for residue 704 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 705 Number of atoms it contains 3 Atoms: 2141 2142 2143 Generating HDLC for residue 705 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 706 Number of atoms it contains 3 Atoms: 2144 2145 2146 Generating HDLC for residue 706 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 707 Number of atoms it contains 3 Atoms: 2147 2148 2149 Generating HDLC for residue 707 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 708 Number of atoms it contains 3 Atoms: 2150 2151 2152 Generating HDLC for residue 708 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 709 Number of atoms it contains 3 Atoms: 2153 2154 2155 Generating HDLC for residue 709 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 710 Number of atoms it contains 3 Atoms: 2156 2157 2158 Generating HDLC for residue 710 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 711 Number of atoms it contains 3 Atoms: 2159 2160 2161 Generating HDLC for residue 711 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 712 Number of atoms it contains 3 Atoms: 2162 2163 2164 Generating HDLC for residue 712 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 713 Number of atoms it contains 3 Atoms: 2165 2166 2167 Generating HDLC for residue 713 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 714 Number of atoms it contains 3 Atoms: 2168 2169 2170 Generating HDLC for residue 714 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 715 Number of atoms it contains 3 Atoms: 2171 2172 2173 Generating HDLC for residue 715 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 716 Number of atoms it contains 3 Atoms: 2174 2175 2176 Generating HDLC for residue 716 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 717 Number of atoms it contains 3 Atoms: 2177 2178 2179 Generating HDLC for residue 717 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 718 Number of atoms it contains 3 Atoms: 2180 2181 2182 Generating HDLC for residue 718 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 719 Number of atoms it contains 3 Atoms: 2183 2184 2185 Generating HDLC for residue 719 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 720 Number of atoms it contains 3 Atoms: 2186 2187 2188 Generating HDLC for residue 720 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 721 Number of atoms it contains 3 Atoms: 2189 2190 2191 Generating HDLC for residue 721 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 722 Number of atoms it contains 3 Atoms: 2192 2193 2194 Generating HDLC for residue 722 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 723 Number of atoms it contains 3 Atoms: 2195 2196 2197 Generating HDLC for residue 723 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 724 Number of atoms it contains 3 Atoms: 2198 2199 2200 Generating HDLC for residue 724 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 725 Number of atoms it contains 3 Atoms: 2201 2202 2203 Generating HDLC for residue 725 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 726 Number of atoms it contains 3 Atoms: 2204 2205 2206 Generating HDLC for residue 726 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 727 Number of atoms it contains 3 Atoms: 2207 2208 2209 Generating HDLC for residue 727 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 728 Number of atoms it contains 3 Atoms: 2210 2211 2212 Generating HDLC for residue 728 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 729 Number of atoms it contains 3 Atoms: 2213 2214 2215 Generating HDLC for residue 729 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 730 Number of atoms it contains 3 Atoms: 2216 2217 2218 Generating HDLC for residue 730 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 731 Number of atoms it contains 3 Atoms: 2219 2220 2221 Generating HDLC for residue 731 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 732 Number of atoms it contains 3 Atoms: 2222 2223 2224 Generating HDLC for residue 732 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 733 Number of atoms it contains 3 Atoms: 2225 2226 2227 Generating HDLC for residue 733 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 734 Number of atoms it contains 3 Atoms: 2228 2229 2230 Generating HDLC for residue 734 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 735 Number of atoms it contains 3 Atoms: 2231 2232 2233 Generating HDLC for residue 735 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 736 Number of atoms it contains 3 Atoms: 2234 2235 2236 Generating HDLC for residue 736 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 737 Number of atoms it contains 3 Atoms: 2237 2238 2239 Generating HDLC for residue 737 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 738 Number of atoms it contains 3 Atoms: 2240 2241 2242 Generating HDLC for residue 738 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 739 Number of atoms it contains 3 Atoms: 2243 2244 2245 Generating HDLC for residue 739 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 740 Number of atoms it contains 3 Atoms: 2246 2247 2248 Generating HDLC for residue 740 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 741 Number of atoms it contains 3 Atoms: 2249 2250 2251 Generating HDLC for residue 741 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 742 Number of atoms it contains 3 Atoms: 2252 2253 2254 Generating HDLC for residue 742 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 743 Number of atoms it contains 3 Atoms: 2255 2256 2257 Generating HDLC for residue 743 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 744 Number of atoms it contains 3 Atoms: 2258 2259 2260 Generating HDLC for residue 744 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 745 Number of atoms it contains 3 Atoms: 2261 2262 2263 Generating HDLC for residue 745 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 746 Number of atoms it contains 3 Atoms: 2264 2265 2266 Generating HDLC for residue 746 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 747 Number of atoms it contains 3 Atoms: 2267 2268 2269 Generating HDLC for residue 747 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 748 Number of atoms it contains 3 Atoms: 2270 2271 2272 Generating HDLC for residue 748 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 749 Number of atoms it contains 3 Atoms: 2273 2274 2275 Generating HDLC for residue 749 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 750 Number of atoms it contains 3 Atoms: 2276 2277 2278 Generating HDLC for residue 750 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 751 Number of atoms it contains 3 Atoms: 2279 2280 2281 Generating HDLC for residue 751 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 752 Number of atoms it contains 3 Atoms: 2282 2283 2284 Generating HDLC for residue 752 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 753 Number of atoms it contains 3 Atoms: 2285 2286 2287 Generating HDLC for residue 753 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 754 Number of atoms it contains 3 Atoms: 2288 2289 2290 Generating HDLC for residue 754 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 755 Number of atoms it contains 3 Atoms: 2291 2292 2293 Generating HDLC for residue 755 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 756 Number of atoms it contains 3 Atoms: 2294 2295 2296 Generating HDLC for residue 756 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 757 Number of atoms it contains 3 Atoms: 2297 2298 2299 Generating HDLC for residue 757 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 758 Number of atoms it contains 3 Atoms: 2300 2301 2302 Generating HDLC for residue 758 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 759 Number of atoms it contains 3 Atoms: 2303 2304 2305 Generating HDLC for residue 759 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 760 Number of atoms it contains 3 Atoms: 2306 2307 2308 Generating HDLC for residue 760 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 761 Number of atoms it contains 3 Atoms: 2309 2310 2311 Generating HDLC for residue 761 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 762 Number of atoms it contains 3 Atoms: 2312 2313 2314 Generating HDLC for residue 762 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 763 Number of atoms it contains 3 Atoms: 2315 2316 2317 Generating HDLC for residue 763 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 764 Number of atoms it contains 3 Atoms: 2318 2319 2320 Generating HDLC for residue 764 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 765 Number of atoms it contains 3 Atoms: 2321 2322 2323 Generating HDLC for residue 765 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 766 Number of atoms it contains 3 Atoms: 2324 2325 2326 Generating HDLC for residue 766 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 767 Number of atoms it contains 3 Atoms: 2327 2328 2329 Generating HDLC for residue 767 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 768 Number of atoms it contains 3 Atoms: 2330 2331 2332 Generating HDLC for residue 768 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 769 Number of atoms it contains 3 Atoms: 2333 2334 2335 Generating HDLC for residue 769 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 770 Number of atoms it contains 3 Atoms: 2336 2337 2338 Generating HDLC for residue 770 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 771 Number of atoms it contains 3 Atoms: 2339 2340 2341 Generating HDLC for residue 771 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 772 Number of atoms it contains 3 Atoms: 2342 2343 2344 Generating HDLC for residue 772 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 773 Number of atoms it contains 3 Atoms: 2345 2346 2347 Generating HDLC for residue 773 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 774 Number of atoms it contains 3 Atoms: 2348 2349 2350 Generating HDLC for residue 774 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 775 Number of atoms it contains 3 Atoms: 2351 2352 2353 Generating HDLC for residue 775 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 776 Number of atoms it contains 3 Atoms: 2354 2355 2356 Generating HDLC for residue 776 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 777 Number of atoms it contains 3 Atoms: 2357 2358 2359 Generating HDLC for residue 777 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 778 Number of atoms it contains 3 Atoms: 2360 2361 2362 Generating HDLC for residue 778 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 779 Number of atoms it contains 3 Atoms: 2363 2364 2365 Generating HDLC for residue 779 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 780 Number of atoms it contains 3 Atoms: 2366 2367 2368 Generating HDLC for residue 780 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 781 Number of atoms it contains 3 Atoms: 2369 2370 2371 Generating HDLC for residue 781 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 782 Number of atoms it contains 3 Atoms: 2372 2373 2374 Generating HDLC for residue 782 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 783 Number of atoms it contains 3 Atoms: 2375 2376 2377 Generating HDLC for residue 783 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 784 Number of atoms it contains 3 Atoms: 2378 2379 2380 Generating HDLC for residue 784 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 785 Number of atoms it contains 3 Atoms: 2381 2382 2383 Generating HDLC for residue 785 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 786 Number of atoms it contains 3 Atoms: 2384 2385 2386 Generating HDLC for residue 786 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 787 Number of atoms it contains 3 Atoms: 2387 2388 2389 Generating HDLC for residue 787 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 788 Number of atoms it contains 3 Atoms: 2390 2391 2392 Generating HDLC for residue 788 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 789 Number of atoms it contains 3 Atoms: 2393 2394 2395 Generating HDLC for residue 789 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 790 Number of atoms it contains 3 Atoms: 2396 2397 2398 Generating HDLC for residue 790 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 791 Number of atoms it contains 3 Atoms: 2399 2400 2401 Generating HDLC for residue 791 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 792 Number of atoms it contains 3 Atoms: 2402 2403 2404 Generating HDLC for residue 792 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 793 Number of atoms it contains 3 Atoms: 2405 2406 2407 Generating HDLC for residue 793 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 794 Number of atoms it contains 3 Atoms: 2408 2409 2410 Generating HDLC for residue 794 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 795 Number of atoms it contains 3 Atoms: 2411 2412 2413 Generating HDLC for residue 795 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 796 Number of atoms it contains 3 Atoms: 2414 2415 2416 Generating HDLC for residue 796 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 797 Number of atoms it contains 3 Atoms: 2417 2418 2419 Generating HDLC for residue 797 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 798 Number of atoms it contains 3 Atoms: 2420 2421 2422 Generating HDLC for residue 798 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 799 Number of atoms it contains 3 Atoms: 2423 2424 2425 Generating HDLC for residue 799 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 800 Number of atoms it contains 3 Atoms: 2426 2427 2428 Generating HDLC for residue 800 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 801 Number of atoms it contains 3 Atoms: 2429 2430 2431 Generating HDLC for residue 801 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 802 Number of atoms it contains 3 Atoms: 2432 2433 2434 Generating HDLC for residue 802 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 803 Number of atoms it contains 3 Atoms: 2435 2436 2437 Generating HDLC for residue 803 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 804 Number of atoms it contains 3 Atoms: 2438 2439 2440 Generating HDLC for residue 804 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 805 Number of atoms it contains 3 Atoms: 2441 2442 2443 Generating HDLC for residue 805 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 806 Number of atoms it contains 3 Atoms: 2444 2445 2446 Generating HDLC for residue 806 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 807 Number of atoms it contains 3 Atoms: 2447 2448 2449 Generating HDLC for residue 807 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 808 Number of atoms it contains 3 Atoms: 2450 2451 2452 Generating HDLC for residue 808 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 809 Number of atoms it contains 3 Atoms: 2453 2454 2455 Generating HDLC for residue 809 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 810 Number of atoms it contains 3 Atoms: 2456 2457 2458 Generating HDLC for residue 810 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 811 Number of atoms it contains 3 Atoms: 2459 2460 2461 Generating HDLC for residue 811 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 812 Number of atoms it contains 3 Atoms: 2462 2463 2464 Generating HDLC for residue 812 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 813 Number of atoms it contains 3 Atoms: 2465 2466 2467 Generating HDLC for residue 813 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 814 Number of atoms it contains 3 Atoms: 2468 2469 2470 Generating HDLC for residue 814 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 815 Number of atoms it contains 3 Atoms: 2471 2472 2473 Generating HDLC for residue 815 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 816 Number of atoms it contains 3 Atoms: 2474 2475 2476 Generating HDLC for residue 816 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 817 Number of atoms it contains 3 Atoms: 2477 2478 2479 Generating HDLC for residue 817 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 818 Number of atoms it contains 3 Atoms: 2480 2481 2482 Generating HDLC for residue 818 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 819 Number of atoms it contains 3 Atoms: 2483 2484 2485 Generating HDLC for residue 819 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 820 Number of atoms it contains 3 Atoms: 2486 2487 2488 Generating HDLC for residue 820 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 821 Number of atoms it contains 3 Atoms: 2489 2490 2491 Generating HDLC for residue 821 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 822 Number of atoms it contains 3 Atoms: 2492 2493 2494 Generating HDLC for residue 822 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 823 Number of atoms it contains 3 Atoms: 2495 2496 2497 Generating HDLC for residue 823 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 824 Number of atoms it contains 3 Atoms: 2498 2499 2500 Generating HDLC for residue 824 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 825 Number of atoms it contains 3 Atoms: 2501 2502 2503 Generating HDLC for residue 825 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 826 Number of atoms it contains 3 Atoms: 2504 2505 2506 Generating HDLC for residue 826 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 827 Number of atoms it contains 3 Atoms: 2507 2508 2509 Generating HDLC for residue 827 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 828 Number of atoms it contains 3 Atoms: 2510 2511 2512 Generating HDLC for residue 828 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 829 Number of atoms it contains 3 Atoms: 2513 2514 2515 Generating HDLC for residue 829 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 830 Number of atoms it contains 3 Atoms: 2516 2517 2518 Generating HDLC for residue 830 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 831 Number of atoms it contains 3 Atoms: 2519 2520 2521 Generating HDLC for residue 831 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 832 Number of atoms it contains 3 Atoms: 2522 2523 2524 Generating HDLC for residue 832 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 833 Number of atoms it contains 3 Atoms: 2525 2526 2527 Generating HDLC for residue 833 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 834 Number of atoms it contains 3 Atoms: 2528 2529 2530 Generating HDLC for residue 834 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 835 Number of atoms it contains 3 Atoms: 2531 2532 2533 Generating HDLC for residue 835 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 836 Number of atoms it contains 3 Atoms: 2534 2535 2536 Generating HDLC for residue 836 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 837 Number of atoms it contains 3 Atoms: 2537 2538 2539 Generating HDLC for residue 837 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 838 Number of atoms it contains 3 Atoms: 2540 2541 2542 Generating HDLC for residue 838 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 839 Number of atoms it contains 3 Atoms: 2543 2544 2545 Generating HDLC for residue 839 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 840 Number of atoms it contains 3 Atoms: 2546 2547 2548 Generating HDLC for residue 840 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 841 Number of atoms it contains 3 Atoms: 2549 2550 2551 Generating HDLC for residue 841 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 842 Number of atoms it contains 3 Atoms: 2552 2553 2554 Generating HDLC for residue 842 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 843 Number of atoms it contains 3 Atoms: 2555 2556 2557 Generating HDLC for residue 843 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 844 Number of atoms it contains 3 Atoms: 2558 2559 2560 Generating HDLC for residue 844 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 845 Number of atoms it contains 3 Atoms: 2561 2562 2563 Generating HDLC for residue 845 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 846 Number of atoms it contains 3 Atoms: 2564 2565 2566 Generating HDLC for residue 846 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 847 Number of atoms it contains 3 Atoms: 2567 2568 2569 Generating HDLC for residue 847 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 848 Number of atoms it contains 3 Atoms: 2570 2571 2572 Generating HDLC for residue 848 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 849 Number of atoms it contains 3 Atoms: 2573 2574 2575 Generating HDLC for residue 849 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 850 Number of atoms it contains 3 Atoms: 2576 2577 2578 Generating HDLC for residue 850 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 851 Number of atoms it contains 3 Atoms: 2579 2580 2581 Generating HDLC for residue 851 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 852 Number of atoms it contains 3 Atoms: 2582 2583 2584 Generating HDLC for residue 852 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 853 Number of atoms it contains 3 Atoms: 2585 2586 2587 Generating HDLC for residue 853 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 854 Number of atoms it contains 3 Atoms: 2588 2589 2590 Generating HDLC for residue 854 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 855 Number of atoms it contains 3 Atoms: 2591 2592 2593 Generating HDLC for residue 855 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 856 Number of atoms it contains 3 Atoms: 2594 2595 2596 Generating HDLC for residue 856 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 857 Number of atoms it contains 3 Atoms: 2597 2598 2599 Generating HDLC for residue 857 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 858 Number of atoms it contains 3 Atoms: 2600 2601 2602 Generating HDLC for residue 858 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 859 Number of atoms it contains 3 Atoms: 2603 2604 2605 Generating HDLC for residue 859 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 860 Number of atoms it contains 3 Atoms: 2606 2607 2608 Generating HDLC for residue 860 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 861 Number of atoms it contains 3 Atoms: 2609 2610 2611 Generating HDLC for residue 861 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 862 Number of atoms it contains 3 Atoms: 2612 2613 2614 Generating HDLC for residue 862 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 863 Number of atoms it contains 3 Atoms: 2615 2616 2617 Generating HDLC for residue 863 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 864 Number of atoms it contains 3 Atoms: 2618 2619 2620 Generating HDLC for residue 864 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 865 Number of atoms it contains 3 Atoms: 2621 2622 2623 Generating HDLC for residue 865 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 866 Number of atoms it contains 3 Atoms: 2624 2625 2626 Generating HDLC for residue 866 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 867 Number of atoms it contains 3 Atoms: 2627 2628 2629 Generating HDLC for residue 867 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 868 Number of atoms it contains 3 Atoms: 2630 2631 2632 Generating HDLC for residue 868 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 869 Number of atoms it contains 3 Atoms: 2633 2634 2635 Generating HDLC for residue 869 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 870 Number of atoms it contains 3 Atoms: 2636 2637 2638 Generating HDLC for residue 870 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 871 Number of atoms it contains 3 Atoms: 2639 2640 2641 Generating HDLC for residue 871 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 872 Number of atoms it contains 3 Atoms: 2642 2643 2644 Generating HDLC for residue 872 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 873 Number of atoms it contains 3 Atoms: 2645 2646 2647 Generating HDLC for residue 873 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 874 Number of atoms it contains 3 Atoms: 2648 2649 2650 Generating HDLC for residue 874 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 875 Number of atoms it contains 3 Atoms: 2651 2652 2653 Generating HDLC for residue 875 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 876 Number of atoms it contains 3 Atoms: 2654 2655 2656 Generating HDLC for residue 876 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 877 Number of atoms it contains 3 Atoms: 2657 2658 2659 Generating HDLC for residue 877 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 878 Number of atoms it contains 3 Atoms: 2660 2661 2662 Generating HDLC for residue 878 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 879 Number of atoms it contains 3 Atoms: 2663 2664 2665 Generating HDLC for residue 879 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 880 Number of atoms it contains 3 Atoms: 2666 2667 2668 Generating HDLC for residue 880 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 881 Number of atoms it contains 3 Atoms: 2669 2670 2671 Generating HDLC for residue 881 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 882 Number of atoms it contains 3 Atoms: 2672 2673 2674 Generating HDLC for residue 882 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 883 Number of atoms it contains 3 Atoms: 2675 2676 2677 Generating HDLC for residue 883 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 884 Number of atoms it contains 3 Atoms: 2678 2679 2680 Generating HDLC for residue 884 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 885 Number of atoms it contains 3 Atoms: 2681 2682 2683 Generating HDLC for residue 885 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 886 Number of atoms it contains 3 Atoms: 2684 2685 2686 Generating HDLC for residue 886 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 887 Number of atoms it contains 3 Atoms: 2687 2688 2689 Generating HDLC for residue 887 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 888 Number of atoms it contains 3 Atoms: 2690 2691 2692 Generating HDLC for residue 888 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 889 Number of atoms it contains 3 Atoms: 2693 2694 2695 Generating HDLC for residue 889 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 890 Number of atoms it contains 3 Atoms: 2696 2697 2698 Generating HDLC for residue 890 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 891 Number of atoms it contains 3 Atoms: 2699 2700 2701 Generating HDLC for residue 891 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 892 Number of atoms it contains 3 Atoms: 2702 2703 2704 Generating HDLC for residue 892 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 893 Number of atoms it contains 3 Atoms: 2705 2706 2707 Generating HDLC for residue 893 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 894 Number of atoms it contains 3 Atoms: 2708 2709 2710 Generating HDLC for residue 894 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 895 Number of atoms it contains 3 Atoms: 2711 2712 2713 Generating HDLC for residue 895 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 896 Number of atoms it contains 3 Atoms: 2714 2715 2716 Generating HDLC for residue 896 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 897 Number of atoms it contains 3 Atoms: 2717 2718 2719 Generating HDLC for residue 897 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 898 Number of atoms it contains 3 Atoms: 2720 2721 2722 Generating HDLC for residue 898 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 899 Number of atoms it contains 3 Atoms: 2723 2724 2725 Generating HDLC for residue 899 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 900 Number of atoms it contains 3 Atoms: 2726 2727 2728 Generating HDLC for residue 900 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 901 Number of atoms it contains 3 Atoms: 2729 2730 2731 Generating HDLC for residue 901 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 902 Number of atoms it contains 3 Atoms: 2732 2733 2734 Generating HDLC for residue 902 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 903 Number of atoms it contains 3 Atoms: 2735 2736 2737 Generating HDLC for residue 903 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 904 Number of atoms it contains 3 Atoms: 2738 2739 2740 Generating HDLC for residue 904 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 905 Number of atoms it contains 3 Atoms: 2741 2742 2743 Generating HDLC for residue 905 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 906 Number of atoms it contains 3 Atoms: 2744 2745 2746 Generating HDLC for residue 906 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 907 Number of atoms it contains 3 Atoms: 2747 2748 2749 Generating HDLC for residue 907 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 908 Number of atoms it contains 3 Atoms: 2750 2751 2752 Generating HDLC for residue 908 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 909 Number of atoms it contains 3 Atoms: 2753 2754 2755 Generating HDLC for residue 909 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 910 Number of atoms it contains 3 Atoms: 2756 2757 2758 Generating HDLC for residue 910 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 911 Number of atoms it contains 3 Atoms: 2759 2760 2761 Generating HDLC for residue 911 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 912 Number of atoms it contains 3 Atoms: 2762 2763 2764 Generating HDLC for residue 912 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 913 Number of atoms it contains 3 Atoms: 2765 2766 2767 Generating HDLC for residue 913 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 914 Number of atoms it contains 3 Atoms: 2768 2769 2770 Generating HDLC for residue 914 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 915 Number of atoms it contains 3 Atoms: 2771 2772 2773 Generating HDLC for residue 915 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 916 Number of atoms it contains 3 Atoms: 2774 2775 2776 Generating HDLC for residue 916 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 917 Number of atoms it contains 3 Atoms: 2777 2778 2779 Generating HDLC for residue 917 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 918 Number of atoms it contains 3 Atoms: 2780 2781 2782 Generating HDLC for residue 918 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 919 Number of atoms it contains 3 Atoms: 2783 2784 2785 Generating HDLC for residue 919 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 920 Number of atoms it contains 3 Atoms: 2786 2787 2788 Generating HDLC for residue 920 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 921 Number of atoms it contains 3 Atoms: 2789 2790 2791 Generating HDLC for residue 921 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 922 Number of atoms it contains 3 Atoms: 2792 2793 2794 Generating HDLC for residue 922 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 923 Number of atoms it contains 3 Atoms: 2795 2796 2797 Generating HDLC for residue 923 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 924 Number of atoms it contains 3 Atoms: 2798 2799 2800 Generating HDLC for residue 924 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 925 Number of atoms it contains 3 Atoms: 2801 2802 2803 Generating HDLC for residue 925 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 926 Number of atoms it contains 3 Atoms: 2804 2805 2806 Generating HDLC for residue 926 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 927 Number of atoms it contains 3 Atoms: 2807 2808 2809 Generating HDLC for residue 927 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 928 Number of atoms it contains 3 Atoms: 2810 2811 2812 Generating HDLC for residue 928 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 929 Number of atoms it contains 3 Atoms: 2813 2814 2815 Generating HDLC for residue 929 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 930 Number of atoms it contains 3 Atoms: 2816 2817 2818 Generating HDLC for residue 930 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 931 Number of atoms it contains 3 Atoms: 2819 2820 2821 Generating HDLC for residue 931 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 932 Number of atoms it contains 3 Atoms: 2822 2823 2824 Generating HDLC for residue 932 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 933 Number of atoms it contains 3 Atoms: 2825 2826 2827 Generating HDLC for residue 933 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 934 Number of atoms it contains 3 Atoms: 2828 2829 2830 Generating HDLC for residue 934 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 935 Number of atoms it contains 3 Atoms: 2831 2832 2833 Generating HDLC for residue 935 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 936 Number of atoms it contains 3 Atoms: 2834 2835 2836 Generating HDLC for residue 936 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 937 Number of atoms it contains 3 Atoms: 2837 2838 2839 Generating HDLC for residue 937 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 938 Number of atoms it contains 3 Atoms: 2840 2841 2842 Generating HDLC for residue 938 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 939 Number of atoms it contains 3 Atoms: 2843 2844 2845 Generating HDLC for residue 939 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 940 Number of atoms it contains 3 Atoms: 2849 2850 2851 Generating HDLC for residue 940 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 941 Number of atoms it contains 3 Atoms: 2852 2853 2854 Generating HDLC for residue 941 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 942 Number of atoms it contains 3 Atoms: 2855 2856 2857 Generating HDLC for residue 942 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 943 Number of atoms it contains 3 Atoms: 2858 2859 2860 Generating HDLC for residue 943 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 944 Number of atoms it contains 3 Atoms: 2861 2862 2863 Generating HDLC for residue 944 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 945 Number of atoms it contains 3 Atoms: 2864 2865 2866 Generating HDLC for residue 945 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 946 Number of atoms it contains 3 Atoms: 2867 2868 2869 Generating HDLC for residue 946 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 947 Number of atoms it contains 3 Atoms: 2870 2871 2872 Generating HDLC for residue 947 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 948 Number of atoms it contains 3 Atoms: 2873 2874 2875 Generating HDLC for residue 948 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 949 Number of atoms it contains 3 Atoms: 2879 2880 2881 Generating HDLC for residue 949 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 950 Number of atoms it contains 3 Atoms: 2882 2883 2884 Generating HDLC for residue 950 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 951 Number of atoms it contains 3 Atoms: 2885 2886 2887 Generating HDLC for residue 951 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 952 Number of atoms it contains 3 Atoms: 2888 2889 2890 Generating HDLC for residue 952 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 953 Number of atoms it contains 3 Atoms: 2891 2892 2893 Generating HDLC for residue 953 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 954 Number of atoms it contains 3 Atoms: 2894 2895 2896 Generating HDLC for residue 954 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 955 Number of atoms it contains 3 Atoms: 2897 2898 2899 Generating HDLC for residue 955 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 956 Number of atoms it contains 3 Atoms: 2900 2901 2902 Generating HDLC for residue 956 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 957 Number of atoms it contains 3 Atoms: 2903 2904 2905 Generating HDLC for residue 957 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 958 Number of atoms it contains 3 Atoms: 2906 2907 2908 Generating HDLC for residue 958 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 959 Number of atoms it contains 3 Atoms: 2909 2910 2911 Generating HDLC for residue 959 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 960 Number of atoms it contains 3 Atoms: 2912 2913 2914 Generating HDLC for residue 960 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 961 Number of atoms it contains 3 Atoms: 2915 2916 2917 Generating HDLC for residue 961 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 962 Number of atoms it contains 3 Atoms: 2918 2919 2920 Generating HDLC for residue 962 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 963 Number of atoms it contains 3 Atoms: 2921 2922 2923 Generating HDLC for residue 963 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 964 Number of atoms it contains 3 Atoms: 2924 2925 2926 Generating HDLC for residue 964 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 965 Number of atoms it contains 3 Atoms: 2927 2928 2929 Generating HDLC for residue 965 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 966 Number of atoms it contains 3 Atoms: 2930 2931 2932 Generating HDLC for residue 966 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 967 Number of atoms it contains 3 Atoms: 2933 2934 2935 Generating HDLC for residue 967 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 968 Number of atoms it contains 3 Atoms: 2936 2937 2938 Generating HDLC for residue 968 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 969 Number of atoms it contains 3 Atoms: 2939 2940 2941 Generating HDLC for residue 969 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 970 Number of atoms it contains 3 Atoms: 2942 2943 2944 Generating HDLC for residue 970 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 971 Number of atoms it contains 3 Atoms: 2945 2946 2947 Generating HDLC for residue 971 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 972 Number of atoms it contains 3 Atoms: 2948 2949 2950 Generating HDLC for residue 972 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 973 Number of atoms it contains 3 Atoms: 2951 2952 2953 Generating HDLC for residue 973 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 974 Number of atoms it contains 3 Atoms: 2954 2955 2956 Generating HDLC for residue 974 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 975 Number of atoms it contains 3 Atoms: 2957 2958 2959 Generating HDLC for residue 975 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 976 Number of atoms it contains 3 Atoms: 2960 2961 2962 Generating HDLC for residue 976 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 977 Number of atoms it contains 3 Atoms: 2963 2964 2965 Generating HDLC for residue 977 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 978 Number of atoms it contains 3 Atoms: 2966 2967 2968 Generating HDLC for residue 978 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 979 Number of atoms it contains 3 Atoms: 2969 2970 2971 Generating HDLC for residue 979 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 980 Number of atoms it contains 3 Atoms: 2972 2973 2974 Generating HDLC for residue 980 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 981 Number of atoms it contains 3 Atoms: 2975 2976 2977 Generating HDLC for residue 981 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 982 Number of atoms it contains 3 Atoms: 2978 2979 2980 Generating HDLC for residue 982 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 983 Number of atoms it contains 3 Atoms: 2981 2982 2983 Generating HDLC for residue 983 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 984 Number of atoms it contains 3 Atoms: 2984 2985 2986 Generating HDLC for residue 984 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 985 Number of atoms it contains 3 Atoms: 2987 2988 2989 Generating HDLC for residue 985 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 986 Number of atoms it contains 3 Atoms: 2990 2991 2992 Generating HDLC for residue 986 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 987 Number of atoms it contains 3 Atoms: 2993 2994 2995 Generating HDLC for residue 987 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 988 Number of atoms it contains 3 Atoms: 2996 2997 2998 Generating HDLC for residue 988 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 989 Number of atoms it contains 3 Atoms: 2999 3000 3001 Generating HDLC for residue 989 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 990 Number of atoms it contains 3 Atoms: 3002 3003 3004 Generating HDLC for residue 990 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 991 Number of atoms it contains 3 Atoms: 3005 3006 3007 Generating HDLC for residue 991 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 992 Number of atoms it contains 3 Atoms: 3008 3009 3010 Generating HDLC for residue 992 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 993 Number of atoms it contains 3 Atoms: 3011 3012 3013 Generating HDLC for residue 993 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 994 Number of atoms it contains 3 Atoms: 3014 3015 3016 Generating HDLC for residue 994 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 995 Number of atoms it contains 3 Atoms: 3017 3018 3019 Generating HDLC for residue 995 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 996 Number of atoms it contains 3 Atoms: 3020 3021 3022 Generating HDLC for residue 996 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 997 Number of atoms it contains 3 Atoms: 3023 3024 3025 Generating HDLC for residue 997 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 998 Number of atoms it contains 3 Atoms: 3026 3027 3028 Generating HDLC for residue 998 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 999 Number of atoms it contains 3 Atoms: 3029 3030 3031 Generating HDLC for residue 999 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1000 Number of atoms it contains 3 Atoms: 3032 3033 3034 Generating HDLC for residue 1000 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1001 Number of atoms it contains 3 Atoms: 3035 3036 3037 Generating HDLC for residue 1001 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1002 Number of atoms it contains 3 Atoms: 3038 3039 3040 Generating HDLC for residue 1002 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1003 Number of atoms it contains 3 Atoms: 3041 3042 3043 Generating HDLC for residue 1003 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1004 Number of atoms it contains 3 Atoms: 3044 3045 3046 Generating HDLC for residue 1004 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1005 Number of atoms it contains 3 Atoms: 3047 3048 3049 Generating HDLC for residue 1005 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1006 Number of atoms it contains 3 Atoms: 3050 3051 3052 Generating HDLC for residue 1006 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1007 Number of atoms it contains 3 Atoms: 3053 3054 3055 Generating HDLC for residue 1007 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1008 Number of atoms it contains 3 Atoms: 3056 3057 3058 Generating HDLC for residue 1008 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1009 Number of atoms it contains 3 Atoms: 3059 3060 3061 Generating HDLC for residue 1009 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1010 Number of atoms it contains 3 Atoms: 3062 3063 3064 Generating HDLC for residue 1010 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1011 Number of atoms it contains 3 Atoms: 3065 3066 3067 Generating HDLC for residue 1011 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1012 Number of atoms it contains 3 Atoms: 3068 3069 3070 Generating HDLC for residue 1012 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1013 Number of atoms it contains 3 Atoms: 3071 3072 3073 Generating HDLC for residue 1013 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1014 Number of atoms it contains 3 Atoms: 3074 3075 3076 Generating HDLC for residue 1014 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1015 Number of atoms it contains 3 Atoms: 3077 3078 3079 Generating HDLC for residue 1015 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1016 Number of atoms it contains 3 Atoms: 3080 3081 3082 Generating HDLC for residue 1016 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1017 Number of atoms it contains 3 Atoms: 3083 3084 3085 Generating HDLC for residue 1017 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1018 Number of atoms it contains 3 Atoms: 3086 3087 3088 Generating HDLC for residue 1018 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1019 Number of atoms it contains 3 Atoms: 3089 3090 3091 Generating HDLC for residue 1019 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1020 Number of atoms it contains 3 Atoms: 3092 3093 3094 Generating HDLC for residue 1020 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1021 Number of atoms it contains 3 Atoms: 3095 3096 3097 Generating HDLC for residue 1021 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1022 Number of atoms it contains 3 Atoms: 3098 3099 3100 Generating HDLC for residue 1022 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1023 Number of atoms it contains 3 Atoms: 3101 3102 3103 Generating HDLC for residue 1023 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1024 Number of atoms it contains 3 Atoms: 3104 3105 3106 Generating HDLC for residue 1024 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1025 Number of atoms it contains 3 Atoms: 3107 3108 3109 Generating HDLC for residue 1025 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1026 Number of atoms it contains 3 Atoms: 3110 3111 3112 Generating HDLC for residue 1026 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1027 Number of atoms it contains 3 Atoms: 3113 3114 3115 Generating HDLC for residue 1027 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1028 Number of atoms it contains 3 Atoms: 3116 3117 3118 Generating HDLC for residue 1028 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1029 Number of atoms it contains 3 Atoms: 3119 3120 3121 Generating HDLC for residue 1029 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1030 Number of atoms it contains 3 Atoms: 3122 3123 3124 Generating HDLC for residue 1030 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1031 Number of atoms it contains 3 Atoms: 3125 3126 3127 Generating HDLC for residue 1031 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1032 Number of atoms it contains 3 Atoms: 3128 3129 3130 Generating HDLC for residue 1032 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1033 Number of atoms it contains 3 Atoms: 3131 3132 3133 Generating HDLC for residue 1033 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1034 Number of atoms it contains 3 Atoms: 3134 3135 3136 Generating HDLC for residue 1034 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1035 Number of atoms it contains 3 Atoms: 3137 3138 3139 Generating HDLC for residue 1035 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1036 Number of atoms it contains 3 Atoms: 3140 3141 3142 Generating HDLC for residue 1036 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1037 Number of atoms it contains 3 Atoms: 3143 3144 3145 Generating HDLC for residue 1037 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1038 Number of atoms it contains 3 Atoms: 3146 3147 3148 Generating HDLC for residue 1038 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1039 Number of atoms it contains 3 Atoms: 3149 3150 3151 Generating HDLC for residue 1039 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1040 Number of atoms it contains 3 Atoms: 3152 3153 3154 Generating HDLC for residue 1040 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1041 Number of atoms it contains 3 Atoms: 3155 3156 3157 Generating HDLC for residue 1041 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1042 Number of atoms it contains 3 Atoms: 3158 3159 3160 Generating HDLC for residue 1042 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1043 Number of atoms it contains 3 Atoms: 3161 3162 3163 Generating HDLC for residue 1043 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1044 Number of atoms it contains 3 Atoms: 3164 3165 3166 Generating HDLC for residue 1044 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1045 Number of atoms it contains 3 Atoms: 3167 3168 3169 Generating HDLC for residue 1045 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1046 Number of atoms it contains 3 Atoms: 3170 3171 3172 Generating HDLC for residue 1046 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1047 Number of atoms it contains 3 Atoms: 3173 3174 3175 Generating HDLC for residue 1047 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1048 Number of atoms it contains 3 Atoms: 3176 3177 3178 Generating HDLC for residue 1048 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1049 Number of atoms it contains 3 Atoms: 3179 3180 3181 Generating HDLC for residue 1049 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1050 Number of atoms it contains 3 Atoms: 3182 3183 3184 Generating HDLC for residue 1050 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1051 Number of atoms it contains 3 Atoms: 3185 3186 3187 Generating HDLC for residue 1051 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1052 Number of atoms it contains 3 Atoms: 3188 3189 3190 Generating HDLC for residue 1052 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1053 Number of atoms it contains 3 Atoms: 3191 3192 3193 Generating HDLC for residue 1053 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1054 Number of atoms it contains 3 Atoms: 3194 3195 3196 Generating HDLC for residue 1054 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1055 Number of atoms it contains 3 Atoms: 3197 3198 3199 Generating HDLC for residue 1055 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1056 Number of atoms it contains 3 Atoms: 3200 3201 3202 Generating HDLC for residue 1056 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1057 Number of atoms it contains 3 Atoms: 3203 3204 3205 Generating HDLC for residue 1057 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1058 Number of atoms it contains 3 Atoms: 3206 3207 3208 Generating HDLC for residue 1058 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1059 Number of atoms it contains 3 Atoms: 3209 3210 3211 Generating HDLC for residue 1059 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1060 Number of atoms it contains 3 Atoms: 3212 3213 3214 Generating HDLC for residue 1060 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1061 Number of atoms it contains 3 Atoms: 3215 3216 3217 Generating HDLC for residue 1061 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1062 Number of atoms it contains 3 Atoms: 3218 3219 3220 Generating HDLC for residue 1062 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1063 Number of atoms it contains 3 Atoms: 3221 3222 3223 Generating HDLC for residue 1063 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1064 Number of atoms it contains 3 Atoms: 3224 3225 3226 Generating HDLC for residue 1064 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1065 Number of atoms it contains 3 Atoms: 3227 3228 3229 Generating HDLC for residue 1065 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1066 Number of atoms it contains 3 Atoms: 3230 3231 3232 Generating HDLC for residue 1066 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1067 Number of atoms it contains 3 Atoms: 3233 3234 3235 Generating HDLC for residue 1067 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1068 Number of atoms it contains 3 Atoms: 3236 3237 3238 Generating HDLC for residue 1068 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1069 Number of atoms it contains 3 Atoms: 3239 3240 3241 Generating HDLC for residue 1069 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1070 Number of atoms it contains 3 Atoms: 3242 3243 3244 Generating HDLC for residue 1070 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1071 Number of atoms it contains 3 Atoms: 3245 3246 3247 Generating HDLC for residue 1071 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1072 Number of atoms it contains 3 Atoms: 3248 3249 3250 Generating HDLC for residue 1072 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1073 Number of atoms it contains 3 Atoms: 3251 3252 3253 Generating HDLC for residue 1073 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1074 Number of atoms it contains 3 Atoms: 3254 3255 3256 Generating HDLC for residue 1074 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1075 Number of atoms it contains 3 Atoms: 3257 3258 3259 Generating HDLC for residue 1075 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1076 Number of atoms it contains 3 Atoms: 3260 3261 3262 Generating HDLC for residue 1076 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1077 Number of atoms it contains 3 Atoms: 3263 3264 3265 Generating HDLC for residue 1077 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1078 Number of atoms it contains 3 Atoms: 3266 3267 3268 Generating HDLC for residue 1078 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1079 Number of atoms it contains 3 Atoms: 3269 3270 3271 Generating HDLC for residue 1079 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1080 Number of atoms it contains 3 Atoms: 3272 3273 3274 Generating HDLC for residue 1080 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1081 Number of atoms it contains 3 Atoms: 3275 3276 3277 Generating HDLC for residue 1081 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1082 Number of atoms it contains 3 Atoms: 3278 3279 3280 Generating HDLC for residue 1082 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1083 Number of atoms it contains 3 Atoms: 3281 3282 3283 Generating HDLC for residue 1083 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1084 Number of atoms it contains 3 Atoms: 3284 3285 3286 Generating HDLC for residue 1084 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1085 Number of atoms it contains 3 Atoms: 3287 3288 3289 Generating HDLC for residue 1085 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1086 Number of atoms it contains 3 Atoms: 3290 3291 3292 Generating HDLC for residue 1086 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1087 Number of atoms it contains 3 Atoms: 3293 3294 3295 Generating HDLC for residue 1087 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1088 Number of atoms it contains 3 Atoms: 3296 3297 3298 Generating HDLC for residue 1088 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1089 Number of atoms it contains 3 Atoms: 3299 3300 3301 Generating HDLC for residue 1089 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1090 Number of atoms it contains 3 Atoms: 3302 3303 3304 Generating HDLC for residue 1090 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1091 Number of atoms it contains 3 Atoms: 3305 3306 3307 Generating HDLC for residue 1091 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1092 Number of atoms it contains 3 Atoms: 3308 3309 3310 Generating HDLC for residue 1092 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1093 Number of atoms it contains 3 Atoms: 3311 3312 3313 Generating HDLC for residue 1093 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1094 Number of atoms it contains 3 Atoms: 3314 3315 3316 Generating HDLC for residue 1094 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1095 Number of atoms it contains 3 Atoms: 3317 3318 3319 Generating HDLC for residue 1095 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1096 Number of atoms it contains 3 Atoms: 3320 3321 3322 Generating HDLC for residue 1096 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1097 Number of atoms it contains 3 Atoms: 3323 3324 3325 Generating HDLC for residue 1097 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1098 Number of atoms it contains 3 Atoms: 3326 3327 3328 Generating HDLC for residue 1098 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1099 Number of atoms it contains 3 Atoms: 3329 3330 3331 Generating HDLC for residue 1099 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1100 Number of atoms it contains 3 Atoms: 3332 3333 3334 Generating HDLC for residue 1100 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1101 Number of atoms it contains 3 Atoms: 3335 3336 3337 Generating HDLC for residue 1101 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1102 Number of atoms it contains 3 Atoms: 3338 3339 3340 Generating HDLC for residue 1102 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1103 Number of atoms it contains 3 Atoms: 3341 3342 3343 Generating HDLC for residue 1103 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1104 Number of atoms it contains 3 Atoms: 3344 3345 3346 Generating HDLC for residue 1104 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1105 Number of atoms it contains 3 Atoms: 3347 3348 3349 Generating HDLC for residue 1105 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1106 Number of atoms it contains 3 Atoms: 3350 3351 3352 Generating HDLC for residue 1106 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1107 Number of atoms it contains 3 Atoms: 3353 3354 3355 Generating HDLC for residue 1107 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1108 Number of atoms it contains 3 Atoms: 3356 3357 3358 Generating HDLC for residue 1108 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1109 Number of atoms it contains 3 Atoms: 3359 3360 3361 Generating HDLC for residue 1109 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1110 Number of atoms it contains 3 Atoms: 3362 3363 3364 Generating HDLC for residue 1110 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1111 Number of atoms it contains 3 Atoms: 3365 3366 3367 Generating HDLC for residue 1111 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1112 Number of atoms it contains 3 Atoms: 3368 3369 3370 Generating HDLC for residue 1112 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1113 Number of atoms it contains 3 Atoms: 3371 3372 3373 Generating HDLC for residue 1113 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1114 Number of atoms it contains 3 Atoms: 3374 3375 3376 Generating HDLC for residue 1114 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1115 Number of atoms it contains 3 Atoms: 3377 3378 3379 Generating HDLC for residue 1115 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1116 Number of atoms it contains 3 Atoms: 3380 3381 3382 Generating HDLC for residue 1116 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1117 Number of atoms it contains 3 Atoms: 3383 3384 3385 Generating HDLC for residue 1117 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1118 Number of atoms it contains 3 Atoms: 3386 3387 3388 Generating HDLC for residue 1118 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1119 Number of atoms it contains 3 Atoms: 3389 3390 3391 Generating HDLC for residue 1119 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1120 Number of atoms it contains 3 Atoms: 3392 3393 3394 Generating HDLC for residue 1120 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1121 Number of atoms it contains 3 Atoms: 3395 3396 3397 Generating HDLC for residue 1121 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1122 Number of atoms it contains 3 Atoms: 3398 3399 3400 Generating HDLC for residue 1122 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1123 Number of atoms it contains 3 Atoms: 3401 3402 3403 Generating HDLC for residue 1123 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1124 Number of atoms it contains 3 Atoms: 3404 3405 3406 Generating HDLC for residue 1124 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1125 Number of atoms it contains 3 Atoms: 3407 3408 3409 Generating HDLC for residue 1125 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1126 Number of atoms it contains 3 Atoms: 3410 3411 3412 Generating HDLC for residue 1126 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1127 Number of atoms it contains 3 Atoms: 3413 3414 3415 Generating HDLC for residue 1127 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1128 Number of atoms it contains 3 Atoms: 3416 3417 3418 Generating HDLC for residue 1128 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1129 Number of atoms it contains 3 Atoms: 3419 3420 3421 Generating HDLC for residue 1129 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1130 Number of atoms it contains 3 Atoms: 3422 3423 3424 Generating HDLC for residue 1130 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1131 Number of atoms it contains 3 Atoms: 3425 3426 3427 Generating HDLC for residue 1131 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1132 Number of atoms it contains 3 Atoms: 3428 3429 3430 Generating HDLC for residue 1132 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1133 Number of atoms it contains 3 Atoms: 3431 3432 3433 Generating HDLC for residue 1133 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1134 Number of atoms it contains 3 Atoms: 3434 3435 3436 Generating HDLC for residue 1134 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1135 Number of atoms it contains 3 Atoms: 3437 3438 3439 Generating HDLC for residue 1135 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1136 Number of atoms it contains 3 Atoms: 3440 3441 3442 Generating HDLC for residue 1136 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1137 Number of atoms it contains 3 Atoms: 3443 3444 3445 Generating HDLC for residue 1137 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1138 Number of atoms it contains 3 Atoms: 3446 3447 3448 Generating HDLC for residue 1138 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1139 Number of atoms it contains 3 Atoms: 3449 3450 3451 Generating HDLC for residue 1139 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1140 Number of atoms it contains 3 Atoms: 3452 3453 3454 Generating HDLC for residue 1140 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1141 Number of atoms it contains 3 Atoms: 3455 3456 3457 Generating HDLC for residue 1141 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1142 Number of atoms it contains 3 Atoms: 3458 3459 3460 Generating HDLC for residue 1142 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1143 Number of atoms it contains 3 Atoms: 3461 3462 3463 Generating HDLC for residue 1143 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1144 Number of atoms it contains 3 Atoms: 3464 3465 3466 Generating HDLC for residue 1144 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1145 Number of atoms it contains 3 Atoms: 3467 3468 3469 Generating HDLC for residue 1145 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1146 Number of atoms it contains 3 Atoms: 3470 3471 3472 Generating HDLC for residue 1146 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1147 Number of atoms it contains 3 Atoms: 3473 3474 3475 Generating HDLC for residue 1147 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1148 Number of atoms it contains 3 Atoms: 3476 3477 3478 Generating HDLC for residue 1148 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1149 Number of atoms it contains 3 Atoms: 3479 3480 3481 Generating HDLC for residue 1149 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1150 Number of atoms it contains 3 Atoms: 3482 3483 3484 Generating HDLC for residue 1150 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1151 Number of atoms it contains 3 Atoms: 3485 3486 3487 Generating HDLC for residue 1151 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1152 Number of atoms it contains 3 Atoms: 3488 3489 3490 Generating HDLC for residue 1152 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1153 Number of atoms it contains 3 Atoms: 3491 3492 3493 Generating HDLC for residue 1153 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1154 Number of atoms it contains 3 Atoms: 3494 3495 3496 Generating HDLC for residue 1154 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1155 Number of atoms it contains 3 Atoms: 3497 3498 3499 Generating HDLC for residue 1155 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1156 Number of atoms it contains 3 Atoms: 3500 3501 3502 Generating HDLC for residue 1156 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1157 Number of atoms it contains 3 Atoms: 3503 3504 3505 Generating HDLC for residue 1157 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1158 Number of atoms it contains 3 Atoms: 3506 3507 3508 Generating HDLC for residue 1158 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1159 Number of atoms it contains 3 Atoms: 3509 3510 3511 Generating HDLC for residue 1159 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1160 Number of atoms it contains 3 Atoms: 3512 3513 3514 Generating HDLC for residue 1160 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1161 Number of atoms it contains 3 Atoms: 3515 3516 3517 Generating HDLC for residue 1161 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1162 Number of atoms it contains 3 Atoms: 3518 3519 3520 Generating HDLC for residue 1162 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1163 Number of atoms it contains 3 Atoms: 3521 3522 3523 Generating HDLC for residue 1163 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1164 Number of atoms it contains 3 Atoms: 3524 3525 3526 Generating HDLC for residue 1164 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1165 Number of atoms it contains 3 Atoms: 3527 3528 3529 Generating HDLC for residue 1165 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1166 Number of atoms it contains 3 Atoms: 3530 3531 3532 Generating HDLC for residue 1166 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1167 Number of atoms it contains 3 Atoms: 3533 3534 3535 Generating HDLC for residue 1167 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1168 Number of atoms it contains 3 Atoms: 3536 3537 3538 Generating HDLC for residue 1168 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1169 Number of atoms it contains 3 Atoms: 3539 3540 3541 Generating HDLC for residue 1169 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1170 Number of atoms it contains 3 Atoms: 3542 3543 3544 Generating HDLC for residue 1170 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1171 Number of atoms it contains 3 Atoms: 3545 3546 3547 Generating HDLC for residue 1171 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1172 Number of atoms it contains 3 Atoms: 3548 3549 3550 Generating HDLC for residue 1172 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1173 Number of atoms it contains 3 Atoms: 3551 3552 3553 Generating HDLC for residue 1173 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1174 Number of atoms it contains 3 Atoms: 3554 3555 3556 Generating HDLC for residue 1174 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1175 Number of atoms it contains 3 Atoms: 3557 3558 3559 Generating HDLC for residue 1175 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1176 Number of atoms it contains 3 Atoms: 3560 3561 3562 Generating HDLC for residue 1176 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1177 Number of atoms it contains 3 Atoms: 3563 3564 3565 Generating HDLC for residue 1177 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1178 Number of atoms it contains 3 Atoms: 3566 3567 3568 Generating HDLC for residue 1178 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1179 Number of atoms it contains 3 Atoms: 3569 3570 3571 Generating HDLC for residue 1179 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1180 Number of atoms it contains 3 Atoms: 3572 3573 3574 Generating HDLC for residue 1180 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1181 Number of atoms it contains 3 Atoms: 3575 3576 3577 Generating HDLC for residue 1181 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1182 Number of atoms it contains 3 Atoms: 3578 3579 3580 Generating HDLC for residue 1182 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1183 Number of atoms it contains 3 Atoms: 3581 3582 3583 Generating HDLC for residue 1183 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1184 Number of atoms it contains 3 Atoms: 3584 3585 3586 Generating HDLC for residue 1184 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1185 Number of atoms it contains 3 Atoms: 3587 3588 3589 Generating HDLC for residue 1185 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1186 Number of atoms it contains 3 Atoms: 3590 3591 3592 Generating HDLC for residue 1186 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1187 Number of atoms it contains 3 Atoms: 3593 3594 3595 Generating HDLC for residue 1187 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1188 Number of atoms it contains 3 Atoms: 3596 3597 3598 Generating HDLC for residue 1188 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1189 Number of atoms it contains 3 Atoms: 3599 3600 3601 Generating HDLC for residue 1189 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1190 Number of atoms it contains 3 Atoms: 3602 3603 3604 Generating HDLC for residue 1190 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1191 Number of atoms it contains 3 Atoms: 3605 3606 3607 Generating HDLC for residue 1191 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1192 Number of atoms it contains 3 Atoms: 3608 3609 3610 Generating HDLC for residue 1192 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1193 Number of atoms it contains 3 Atoms: 3611 3612 3613 Generating HDLC for residue 1193 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1194 Number of atoms it contains 3 Atoms: 3614 3615 3616 Generating HDLC for residue 1194 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1195 Number of atoms it contains 3 Atoms: 3617 3618 3619 Generating HDLC for residue 1195 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1196 Number of atoms it contains 3 Atoms: 3620 3621 3622 Generating HDLC for residue 1196 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1197 Number of atoms it contains 3 Atoms: 3623 3624 3625 Generating HDLC for residue 1197 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1198 Number of atoms it contains 3 Atoms: 3626 3627 3628 Generating HDLC for residue 1198 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1199 Number of atoms it contains 3 Atoms: 3629 3630 3631 Generating HDLC for residue 1199 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1200 Number of atoms it contains 3 Atoms: 3632 3633 3634 Generating HDLC for residue 1200 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1201 Number of atoms it contains 3 Atoms: 3635 3636 3637 Generating HDLC for residue 1201 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1202 Number of atoms it contains 3 Atoms: 3638 3639 3640 Generating HDLC for residue 1202 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1203 Number of atoms it contains 3 Atoms: 3641 3642 3643 Generating HDLC for residue 1203 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1204 Number of atoms it contains 3 Atoms: 3644 3645 3646 Generating HDLC for residue 1204 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1205 Number of atoms it contains 3 Atoms: 3647 3648 3649 Generating HDLC for residue 1205 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1206 Number of atoms it contains 3 Atoms: 3650 3651 3652 Generating HDLC for residue 1206 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1207 Number of atoms it contains 3 Atoms: 3653 3654 3655 Generating HDLC for residue 1207 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1208 Number of atoms it contains 3 Atoms: 3656 3657 3658 Generating HDLC for residue 1208 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1209 Number of atoms it contains 3 Atoms: 3659 3660 3661 Generating HDLC for residue 1209 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1210 Number of atoms it contains 3 Atoms: 3662 3663 3664 Generating HDLC for residue 1210 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1211 Number of atoms it contains 3 Atoms: 3665 3666 3667 Generating HDLC for residue 1211 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1212 Number of atoms it contains 3 Atoms: 3668 3669 3670 Generating HDLC for residue 1212 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1213 Number of atoms it contains 3 Atoms: 3671 3672 3673 Generating HDLC for residue 1213 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1214 Number of atoms it contains 3 Atoms: 3674 3675 3676 Generating HDLC for residue 1214 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1215 Number of atoms it contains 3 Atoms: 3677 3678 3679 Generating HDLC for residue 1215 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1216 Number of atoms it contains 3 Atoms: 3680 3681 3682 Generating HDLC for residue 1216 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1217 Number of atoms it contains 3 Atoms: 3683 3684 3685 Generating HDLC for residue 1217 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1218 Number of atoms it contains 3 Atoms: 3686 3687 3688 Generating HDLC for residue 1218 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1219 Number of atoms it contains 3 Atoms: 3689 3690 3691 Generating HDLC for residue 1219 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1220 Number of atoms it contains 3 Atoms: 3692 3693 3694 Generating HDLC for residue 1220 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1221 Number of atoms it contains 3 Atoms: 3695 3696 3697 Generating HDLC for residue 1221 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1222 Number of atoms it contains 3 Atoms: 3698 3699 3700 Generating HDLC for residue 1222 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1223 Number of atoms it contains 3 Atoms: 3701 3702 3703 Generating HDLC for residue 1223 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1224 Number of atoms it contains 3 Atoms: 3704 3705 3706 Generating HDLC for residue 1224 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1225 Number of atoms it contains 3 Atoms: 3707 3708 3709 Generating HDLC for residue 1225 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1226 Number of atoms it contains 3 Atoms: 3710 3711 3712 Generating HDLC for residue 1226 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1227 Number of atoms it contains 3 Atoms: 3713 3714 3715 Generating HDLC for residue 1227 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1228 Number of atoms it contains 3 Atoms: 3716 3717 3718 Generating HDLC for residue 1228 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1229 Number of atoms it contains 3 Atoms: 3719 3720 3721 Generating HDLC for residue 1229 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1230 Number of atoms it contains 3 Atoms: 3722 3723 3724 Generating HDLC for residue 1230 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1231 Number of atoms it contains 3 Atoms: 3725 3726 3727 Generating HDLC for residue 1231 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1232 Number of atoms it contains 3 Atoms: 3728 3729 3730 Generating HDLC for residue 1232 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1233 Number of atoms it contains 3 Atoms: 3731 3732 3733 Generating HDLC for residue 1233 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1234 Number of atoms it contains 3 Atoms: 3734 3735 3736 Generating HDLC for residue 1234 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1235 Number of atoms it contains 3 Atoms: 3737 3738 3739 Generating HDLC for residue 1235 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1236 Number of atoms it contains 3 Atoms: 3740 3741 3742 Generating HDLC for residue 1236 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1237 Number of atoms it contains 3 Atoms: 3743 3744 3745 Generating HDLC for residue 1237 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1238 Number of atoms it contains 3 Atoms: 3746 3747 3748 Generating HDLC for residue 1238 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1239 Number of atoms it contains 3 Atoms: 3749 3750 3751 Generating HDLC for residue 1239 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1240 Number of atoms it contains 3 Atoms: 3752 3753 3754 Generating HDLC for residue 1240 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1241 Number of atoms it contains 3 Atoms: 3755 3756 3757 Generating HDLC for residue 1241 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1242 Number of atoms it contains 3 Atoms: 3758 3759 3760 Generating HDLC for residue 1242 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1243 Number of atoms it contains 3 Atoms: 3761 3762 3763 Generating HDLC for residue 1243 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1244 Number of atoms it contains 3 Atoms: 3764 3765 3766 Generating HDLC for residue 1244 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1245 Number of atoms it contains 3 Atoms: 3767 3768 3769 Generating HDLC for residue 1245 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1246 Number of atoms it contains 3 Atoms: 3770 3771 3772 Generating HDLC for residue 1246 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1247 Number of atoms it contains 3 Atoms: 3773 3774 3775 Generating HDLC for residue 1247 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1248 Number of atoms it contains 3 Atoms: 3776 3777 3778 Generating HDLC for residue 1248 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1249 Number of atoms it contains 3 Atoms: 3779 3780 3781 Generating HDLC for residue 1249 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1250 Number of atoms it contains 3 Atoms: 3782 3783 3784 Generating HDLC for residue 1250 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1251 Number of atoms it contains 3 Atoms: 3785 3786 3787 Generating HDLC for residue 1251 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1252 Number of atoms it contains 3 Atoms: 3788 3789 3790 Generating HDLC for residue 1252 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1253 Number of atoms it contains 3 Atoms: 3791 3792 3793 Generating HDLC for residue 1253 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1254 Number of atoms it contains 3 Atoms: 3794 3795 3796 Generating HDLC for residue 1254 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1255 Number of atoms it contains 3 Atoms: 3797 3798 3799 Generating HDLC for residue 1255 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1256 Number of atoms it contains 3 Atoms: 3800 3801 3802 Generating HDLC for residue 1256 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1257 Number of atoms it contains 3 Atoms: 3803 3804 3805 Generating HDLC for residue 1257 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1258 Number of atoms it contains 3 Atoms: 3806 3807 3808 Generating HDLC for residue 1258 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1259 Number of atoms it contains 3 Atoms: 3809 3810 3811 Generating HDLC for residue 1259 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1260 Number of atoms it contains 3 Atoms: 3812 3813 3814 Generating HDLC for residue 1260 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1261 Number of atoms it contains 3 Atoms: 3815 3816 3817 Generating HDLC for residue 1261 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1262 Number of atoms it contains 3 Atoms: 3818 3819 3820 Generating HDLC for residue 1262 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1263 Number of atoms it contains 3 Atoms: 3821 3822 3823 Generating HDLC for residue 1263 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1264 Number of atoms it contains 3 Atoms: 3824 3825 3826 Generating HDLC for residue 1264 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1265 Number of atoms it contains 3 Atoms: 3827 3828 3829 Generating HDLC for residue 1265 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1266 Number of atoms it contains 3 Atoms: 3830 3831 3832 Generating HDLC for residue 1266 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1267 Number of atoms it contains 3 Atoms: 3833 3834 3835 Generating HDLC for residue 1267 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1268 Number of atoms it contains 3 Atoms: 3836 3837 3838 Generating HDLC for residue 1268 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1269 Number of atoms it contains 3 Atoms: 3839 3840 3841 Generating HDLC for residue 1269 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1270 Number of atoms it contains 3 Atoms: 3842 3843 3844 Generating HDLC for residue 1270 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1271 Number of atoms it contains 3 Atoms: 3845 3846 3847 Generating HDLC for residue 1271 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1272 Number of atoms it contains 3 Atoms: 3848 3849 3850 Generating HDLC for residue 1272 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1273 Number of atoms it contains 3 Atoms: 3851 3852 3853 Generating HDLC for residue 1273 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1274 Number of atoms it contains 3 Atoms: 3854 3855 3856 Generating HDLC for residue 1274 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1275 Number of atoms it contains 3 Atoms: 3857 3858 3859 Generating HDLC for residue 1275 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1276 Number of atoms it contains 3 Atoms: 3860 3861 3862 Generating HDLC for residue 1276 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1277 Number of atoms it contains 3 Atoms: 3863 3864 3865 Generating HDLC for residue 1277 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1278 Number of atoms it contains 3 Atoms: 3866 3867 3868 Generating HDLC for residue 1278 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1279 Number of atoms it contains 3 Atoms: 3869 3870 3871 Generating HDLC for residue 1279 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1280 Number of atoms it contains 3 Atoms: 3872 3873 3874 Generating HDLC for residue 1280 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1281 Number of atoms it contains 3 Atoms: 3875 3876 3877 Generating HDLC for residue 1281 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1282 Number of atoms it contains 3 Atoms: 3878 3879 3880 Generating HDLC for residue 1282 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1283 Number of atoms it contains 3 Atoms: 3881 3882 3883 Generating HDLC for residue 1283 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1284 Number of atoms it contains 3 Atoms: 3884 3885 3886 Generating HDLC for residue 1284 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1285 Number of atoms it contains 3 Atoms: 3887 3888 3889 Generating HDLC for residue 1285 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1286 Number of atoms it contains 3 Atoms: 3890 3891 3892 Generating HDLC for residue 1286 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1287 Number of atoms it contains 3 Atoms: 3893 3894 3895 Generating HDLC for residue 1287 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1288 Number of atoms it contains 3 Atoms: 3896 3897 3898 Generating HDLC for residue 1288 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1289 Number of atoms it contains 3 Atoms: 3899 3900 3901 Generating HDLC for residue 1289 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1290 Number of atoms it contains 3 Atoms: 3902 3903 3904 Generating HDLC for residue 1290 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1291 Number of atoms it contains 3 Atoms: 3905 3906 3907 Generating HDLC for residue 1291 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1292 Number of atoms it contains 3 Atoms: 3908 3909 3910 Generating HDLC for residue 1292 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1293 Number of atoms it contains 3 Atoms: 3911 3912 3913 Generating HDLC for residue 1293 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1294 Number of atoms it contains 3 Atoms: 3914 3915 3916 Generating HDLC for residue 1294 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1295 Number of atoms it contains 3 Atoms: 3917 3918 3919 Generating HDLC for residue 1295 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1296 Number of atoms it contains 3 Atoms: 3920 3921 3922 Generating HDLC for residue 1296 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1297 Number of atoms it contains 3 Atoms: 3923 3924 3925 Generating HDLC for residue 1297 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1298 Number of atoms it contains 3 Atoms: 3926 3927 3928 Generating HDLC for residue 1298 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1299 Number of atoms it contains 3 Atoms: 3929 3930 3931 Generating HDLC for residue 1299 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1300 Number of atoms it contains 3 Atoms: 3932 3933 3934 Generating HDLC for residue 1300 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1301 Number of atoms it contains 3 Atoms: 3935 3936 3937 Generating HDLC for residue 1301 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1302 Number of atoms it contains 3 Atoms: 3938 3939 3940 Generating HDLC for residue 1302 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1303 Number of atoms it contains 3 Atoms: 3941 3942 3943 Generating HDLC for residue 1303 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1304 Number of atoms it contains 3 Atoms: 3944 3945 3946 Generating HDLC for residue 1304 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1305 Number of atoms it contains 3 Atoms: 3947 3948 3949 Generating HDLC for residue 1305 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1306 Number of atoms it contains 3 Atoms: 3950 3951 3952 Generating HDLC for residue 1306 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1307 Number of atoms it contains 3 Atoms: 3953 3954 3955 Generating HDLC for residue 1307 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1308 Number of atoms it contains 3 Atoms: 3956 3957 3958 Generating HDLC for residue 1308 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1309 Number of atoms it contains 3 Atoms: 3959 3960 3961 Generating HDLC for residue 1309 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1310 Number of atoms it contains 3 Atoms: 3962 3963 3964 Generating HDLC for residue 1310 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1311 Number of atoms it contains 3 Atoms: 3965 3966 3967 Generating HDLC for residue 1311 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1312 Number of atoms it contains 3 Atoms: 3968 3969 3970 Generating HDLC for residue 1312 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1313 Number of atoms it contains 3 Atoms: 3971 3972 3973 Generating HDLC for residue 1313 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1314 Number of atoms it contains 3 Atoms: 3974 3975 3976 Generating HDLC for residue 1314 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1315 Number of atoms it contains 3 Atoms: 3977 3978 3979 Generating HDLC for residue 1315 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1316 Number of atoms it contains 3 Atoms: 3980 3981 3982 Generating HDLC for residue 1316 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1317 Number of atoms it contains 3 Atoms: 3983 3984 3985 Generating HDLC for residue 1317 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1318 Number of atoms it contains 3 Atoms: 3986 3987 3988 Generating HDLC for residue 1318 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1319 Number of atoms it contains 3 Atoms: 3989 3990 3991 Generating HDLC for residue 1319 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1320 Number of atoms it contains 3 Atoms: 3992 3993 3994 Generating HDLC for residue 1320 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1321 Number of atoms it contains 3 Atoms: 3995 3996 3997 Generating HDLC for residue 1321 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1322 Number of atoms it contains 3 Atoms: 3998 3999 4000 Generating HDLC for residue 1322 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1323 Number of atoms it contains 3 Atoms: 4001 4002 4003 Generating HDLC for residue 1323 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1324 Number of atoms it contains 3 Atoms: 4004 4005 4006 Generating HDLC for residue 1324 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1325 Number of atoms it contains 3 Atoms: 4007 4008 4009 Generating HDLC for residue 1325 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1326 Number of atoms it contains 3 Atoms: 4010 4011 4012 Generating HDLC for residue 1326 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1327 Number of atoms it contains 3 Atoms: 4013 4014 4015 Generating HDLC for residue 1327 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1328 Number of atoms it contains 3 Atoms: 4016 4017 4018 Generating HDLC for residue 1328 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1329 Number of atoms it contains 3 Atoms: 4019 4020 4021 Generating HDLC for residue 1329 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1330 Number of atoms it contains 3 Atoms: 4022 4023 4024 Generating HDLC for residue 1330 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1331 Number of atoms it contains 3 Atoms: 4025 4026 4027 Generating HDLC for residue 1331 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1332 Number of atoms it contains 3 Atoms: 4028 4029 4030 Generating HDLC for residue 1332 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1333 Number of atoms it contains 3 Atoms: 4031 4032 4033 Generating HDLC for residue 1333 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1334 Number of atoms it contains 3 Atoms: 4034 4035 4036 Generating HDLC for residue 1334 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1335 Number of atoms it contains 3 Atoms: 4037 4038 4039 Generating HDLC for residue 1335 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1336 Number of atoms it contains 3 Atoms: 4040 4041 4042 Generating HDLC for residue 1336 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1337 Number of atoms it contains 3 Atoms: 4043 4044 4045 Generating HDLC for residue 1337 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1338 Number of atoms it contains 3 Atoms: 4046 4047 4048 Generating HDLC for residue 1338 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1339 Number of atoms it contains 3 Atoms: 4049 4050 4051 Generating HDLC for residue 1339 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1340 Number of atoms it contains 3 Atoms: 4052 4053 4054 Generating HDLC for residue 1340 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1341 Number of atoms it contains 3 Atoms: 4055 4056 4057 Generating HDLC for residue 1341 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1342 Number of atoms it contains 3 Atoms: 4058 4059 4060 Generating HDLC for residue 1342 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1343 Number of atoms it contains 3 Atoms: 4061 4062 4063 Generating HDLC for residue 1343 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1344 Number of atoms it contains 3 Atoms: 4064 4065 4066 Generating HDLC for residue 1344 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1345 Number of atoms it contains 3 Atoms: 4067 4068 4069 Generating HDLC for residue 1345 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1346 Number of atoms it contains 3 Atoms: 4070 4071 4072 Generating HDLC for residue 1346 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1347 Number of atoms it contains 3 Atoms: 4073 4074 4075 Generating HDLC for residue 1347 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1348 Number of atoms it contains 3 Atoms: 4076 4077 4078 Generating HDLC for residue 1348 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1349 Number of atoms it contains 3 Atoms: 4079 4080 4081 Generating HDLC for residue 1349 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1350 Number of atoms it contains 3 Atoms: 4082 4083 4084 Generating HDLC for residue 1350 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1351 Number of atoms it contains 3 Atoms: 4085 4086 4087 Generating HDLC for residue 1351 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1352 Number of atoms it contains 3 Atoms: 4088 4089 4090 Generating HDLC for residue 1352 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1353 Number of atoms it contains 3 Atoms: 4091 4092 4093 Generating HDLC for residue 1353 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1354 Number of atoms it contains 3 Atoms: 4094 4095 4096 Generating HDLC for residue 1354 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1355 Number of atoms it contains 3 Atoms: 4097 4098 4099 Generating HDLC for residue 1355 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1356 Number of atoms it contains 3 Atoms: 4100 4101 4102 Generating HDLC for residue 1356 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1357 Number of atoms it contains 3 Atoms: 4103 4104 4105 Generating HDLC for residue 1357 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1358 Number of atoms it contains 3 Atoms: 4106 4107 4108 Generating HDLC for residue 1358 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1359 Number of atoms it contains 3 Atoms: 4109 4110 4111 Generating HDLC for residue 1359 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1360 Number of atoms it contains 3 Atoms: 4112 4113 4114 Generating HDLC for residue 1360 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1361 Number of atoms it contains 3 Atoms: 4115 4116 4117 Generating HDLC for residue 1361 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1362 Number of atoms it contains 3 Atoms: 4118 4119 4120 Generating HDLC for residue 1362 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1363 Number of atoms it contains 3 Atoms: 4121 4122 4123 Generating HDLC for residue 1363 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1364 Number of atoms it contains 3 Atoms: 4124 4125 4126 Generating HDLC for residue 1364 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1365 Number of atoms it contains 3 Atoms: 4127 4128 4129 Generating HDLC for residue 1365 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1366 Number of atoms it contains 3 Atoms: 4130 4131 4132 Generating HDLC for residue 1366 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1367 Number of atoms it contains 3 Atoms: 4133 4134 4135 Generating HDLC for residue 1367 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1368 Number of atoms it contains 3 Atoms: 4136 4137 4138 Generating HDLC for residue 1368 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1369 Number of atoms it contains 3 Atoms: 4139 4140 4141 Generating HDLC for residue 1369 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1370 Number of atoms it contains 3 Atoms: 4142 4143 4144 Generating HDLC for residue 1370 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1371 Number of atoms it contains 3 Atoms: 4145 4146 4147 Generating HDLC for residue 1371 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1372 Number of atoms it contains 3 Atoms: 4148 4149 4150 Generating HDLC for residue 1372 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1373 Number of atoms it contains 3 Atoms: 4151 4152 4153 Generating HDLC for residue 1373 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1374 Number of atoms it contains 3 Atoms: 4154 4155 4156 Generating HDLC for residue 1374 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1375 Number of atoms it contains 3 Atoms: 4157 4158 4159 Generating HDLC for residue 1375 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1376 Number of atoms it contains 3 Atoms: 4160 4161 4162 Generating HDLC for residue 1376 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1377 Number of atoms it contains 3 Atoms: 4163 4164 4165 Generating HDLC for residue 1377 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1378 Number of atoms it contains 3 Atoms: 4166 4167 4168 Generating HDLC for residue 1378 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1379 Number of atoms it contains 3 Atoms: 4169 4170 4171 Generating HDLC for residue 1379 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1380 Number of atoms it contains 3 Atoms: 4172 4173 4174 Generating HDLC for residue 1380 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1381 Number of atoms it contains 3 Atoms: 4175 4176 4177 Generating HDLC for residue 1381 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1382 Number of atoms it contains 3 Atoms: 4178 4179 4180 Generating HDLC for residue 1382 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1383 Number of atoms it contains 3 Atoms: 4181 4182 4183 Generating HDLC for residue 1383 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1384 Number of atoms it contains 3 Atoms: 4184 4185 4186 Generating HDLC for residue 1384 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1385 Number of atoms it contains 3 Atoms: 4187 4188 4189 Generating HDLC for residue 1385 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1386 Number of atoms it contains 3 Atoms: 4190 4191 4192 Generating HDLC for residue 1386 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1387 Number of atoms it contains 3 Atoms: 4193 4194 4195 Generating HDLC for residue 1387 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1388 Number of atoms it contains 3 Atoms: 4196 4197 4198 Generating HDLC for residue 1388 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1389 Number of atoms it contains 3 Atoms: 4199 4200 4201 Generating HDLC for residue 1389 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1390 Number of atoms it contains 3 Atoms: 4202 4203 4204 Generating HDLC for residue 1390 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1391 Number of atoms it contains 3 Atoms: 4205 4206 4207 Generating HDLC for residue 1391 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1392 Number of atoms it contains 3 Atoms: 4208 4209 4210 Generating HDLC for residue 1392 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1393 Number of atoms it contains 3 Atoms: 4211 4212 4213 Generating HDLC for residue 1393 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1394 Number of atoms it contains 3 Atoms: 4214 4215 4216 Generating HDLC for residue 1394 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1395 Number of atoms it contains 3 Atoms: 4217 4218 4219 Generating HDLC for residue 1395 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1396 Number of atoms it contains 3 Atoms: 4220 4221 4222 Generating HDLC for residue 1396 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1397 Number of atoms it contains 3 Atoms: 4223 4224 4225 Generating HDLC for residue 1397 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1398 Number of atoms it contains 3 Atoms: 4226 4227 4228 Generating HDLC for residue 1398 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1399 Number of atoms it contains 3 Atoms: 4229 4230 4231 Generating HDLC for residue 1399 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1400 Number of atoms it contains 3 Atoms: 4232 4233 4234 Generating HDLC for residue 1400 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1401 Number of atoms it contains 3 Atoms: 4235 4236 4237 Generating HDLC for residue 1401 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1402 Number of atoms it contains 3 Atoms: 4238 4239 4240 Generating HDLC for residue 1402 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1403 Number of atoms it contains 3 Atoms: 4241 4242 4243 Generating HDLC for residue 1403 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1404 Number of atoms it contains 3 Atoms: 4244 4245 4246 Generating HDLC for residue 1404 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1405 Number of atoms it contains 3 Atoms: 4247 4248 4249 Generating HDLC for residue 1405 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1406 Number of atoms it contains 3 Atoms: 4250 4251 4252 Generating HDLC for residue 1406 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1407 Number of atoms it contains 3 Atoms: 4253 4254 4255 Generating HDLC for residue 1407 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1408 Number of atoms it contains 3 Atoms: 4256 4257 4258 Generating HDLC for residue 1408 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1409 Number of atoms it contains 3 Atoms: 4259 4260 4261 Generating HDLC for residue 1409 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1410 Number of atoms it contains 3 Atoms: 4262 4263 4264 Generating HDLC for residue 1410 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1411 Number of atoms it contains 3 Atoms: 4265 4266 4267 Generating HDLC for residue 1411 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1412 Number of atoms it contains 3 Atoms: 4268 4269 4270 Generating HDLC for residue 1412 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1413 Number of atoms it contains 3 Atoms: 4271 4272 4273 Generating HDLC for residue 1413 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1414 Number of atoms it contains 3 Atoms: 4274 4275 4276 Generating HDLC for residue 1414 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1415 Number of atoms it contains 3 Atoms: 4277 4278 4279 Generating HDLC for residue 1415 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1416 Number of atoms it contains 3 Atoms: 4280 4281 4282 Generating HDLC for residue 1416 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1417 Number of atoms it contains 3 Atoms: 4283 4284 4285 Generating HDLC for residue 1417 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1418 Number of atoms it contains 3 Atoms: 4286 4287 4288 Generating HDLC for residue 1418 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1419 Number of atoms it contains 3 Atoms: 4289 4290 4291 Generating HDLC for residue 1419 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1420 Number of atoms it contains 3 Atoms: 4292 4293 4294 Generating HDLC for residue 1420 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1421 Number of atoms it contains 3 Atoms: 4295 4296 4297 Generating HDLC for residue 1421 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1422 Number of atoms it contains 3 Atoms: 4298 4299 4300 Generating HDLC for residue 1422 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1423 Number of atoms it contains 3 Atoms: 4301 4302 4303 Generating HDLC for residue 1423 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1424 Number of atoms it contains 3 Atoms: 4304 4305 4306 Generating HDLC for residue 1424 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1425 Number of atoms it contains 3 Atoms: 4307 4308 4309 Generating HDLC for residue 1425 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1426 Number of atoms it contains 3 Atoms: 4310 4311 4312 Generating HDLC for residue 1426 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1427 Number of atoms it contains 3 Atoms: 4313 4314 4315 Generating HDLC for residue 1427 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1428 Number of atoms it contains 3 Atoms: 4316 4317 4318 Generating HDLC for residue 1428 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1429 Number of atoms it contains 3 Atoms: 4319 4320 4321 Generating HDLC for residue 1429 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1430 Number of atoms it contains 3 Atoms: 4322 4323 4324 Generating HDLC for residue 1430 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1431 Number of atoms it contains 3 Atoms: 4325 4326 4327 Generating HDLC for residue 1431 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1432 Number of atoms it contains 3 Atoms: 4328 4329 4330 Generating HDLC for residue 1432 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1433 Number of atoms it contains 3 Atoms: 4331 4332 4333 Generating HDLC for residue 1433 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1434 Number of atoms it contains 3 Atoms: 4334 4335 4336 Generating HDLC for residue 1434 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1435 Number of atoms it contains 3 Atoms: 4337 4338 4339 Generating HDLC for residue 1435 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1436 Number of atoms it contains 3 Atoms: 4340 4341 4342 Generating HDLC for residue 1436 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1437 Number of atoms it contains 3 Atoms: 4343 4344 4345 Generating HDLC for residue 1437 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1438 Number of atoms it contains 3 Atoms: 4346 4347 4348 Generating HDLC for residue 1438 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1439 Number of atoms it contains 3 Atoms: 4349 4350 4351 Generating HDLC for residue 1439 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1440 Number of atoms it contains 3 Atoms: 4352 4353 4354 Generating HDLC for residue 1440 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1441 Number of atoms it contains 3 Atoms: 4355 4356 4357 Generating HDLC for residue 1441 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1442 Number of atoms it contains 3 Atoms: 4358 4359 4360 Generating HDLC for residue 1442 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1443 Number of atoms it contains 3 Atoms: 4361 4362 4363 Generating HDLC for residue 1443 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1444 Number of atoms it contains 3 Atoms: 4364 4365 4366 Generating HDLC for residue 1444 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1445 Number of atoms it contains 3 Atoms: 4367 4368 4369 Generating HDLC for residue 1445 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1446 Number of atoms it contains 3 Atoms: 4370 4371 4372 Generating HDLC for residue 1446 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1447 Number of atoms it contains 3 Atoms: 4373 4374 4375 Generating HDLC for residue 1447 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1448 Number of atoms it contains 3 Atoms: 4376 4377 4378 Generating HDLC for residue 1448 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1449 Number of atoms it contains 3 Atoms: 4379 4380 4381 Generating HDLC for residue 1449 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1450 Number of atoms it contains 3 Atoms: 4382 4383 4384 Generating HDLC for residue 1450 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1451 Number of atoms it contains 3 Atoms: 4385 4386 4387 Generating HDLC for residue 1451 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1452 Number of atoms it contains 3 Atoms: 4388 4389 4390 Generating HDLC for residue 1452 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1453 Number of atoms it contains 3 Atoms: 4391 4392 4393 Generating HDLC for residue 1453 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1454 Number of atoms it contains 3 Atoms: 4394 4395 4396 Generating HDLC for residue 1454 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1455 Number of atoms it contains 3 Atoms: 4397 4398 4399 Generating HDLC for residue 1455 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1456 Number of atoms it contains 3 Atoms: 4400 4401 4402 Generating HDLC for residue 1456 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1457 Number of atoms it contains 3 Atoms: 4403 4404 4405 Generating HDLC for residue 1457 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1458 Number of atoms it contains 3 Atoms: 4406 4407 4408 Generating HDLC for residue 1458 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1459 Number of atoms it contains 3 Atoms: 4409 4410 4411 Generating HDLC for residue 1459 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1460 Number of atoms it contains 3 Atoms: 4412 4413 4414 Generating HDLC for residue 1460 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1461 Number of atoms it contains 3 Atoms: 4415 4416 4417 Generating HDLC for residue 1461 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1462 Number of atoms it contains 3 Atoms: 4418 4419 4420 Generating HDLC for residue 1462 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1463 Number of atoms it contains 3 Atoms: 4421 4422 4423 Generating HDLC for residue 1463 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1464 Number of atoms it contains 3 Atoms: 4424 4425 4426 Generating HDLC for residue 1464 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1465 Number of atoms it contains 3 Atoms: 4427 4428 4429 Generating HDLC for residue 1465 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1466 Number of atoms it contains 3 Atoms: 4430 4431 4432 Generating HDLC for residue 1466 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1467 Number of atoms it contains 3 Atoms: 4433 4434 4435 Generating HDLC for residue 1467 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1468 Number of atoms it contains 3 Atoms: 4436 4437 4438 Generating HDLC for residue 1468 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1469 Number of atoms it contains 3 Atoms: 4439 4440 4441 Generating HDLC for residue 1469 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1470 Number of atoms it contains 3 Atoms: 4442 4443 4444 Generating HDLC for residue 1470 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1471 Number of atoms it contains 3 Atoms: 4445 4446 4447 Generating HDLC for residue 1471 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1472 Number of atoms it contains 3 Atoms: 4448 4449 4450 Generating HDLC for residue 1472 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1473 Number of atoms it contains 3 Atoms: 4451 4452 4453 Generating HDLC for residue 1473 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1474 Number of atoms it contains 3 Atoms: 4454 4455 4456 Generating HDLC for residue 1474 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1475 Number of atoms it contains 3 Atoms: 4457 4458 4459 Generating HDLC for residue 1475 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1476 Number of atoms it contains 3 Atoms: 4460 4461 4462 Generating HDLC for residue 1476 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1477 Number of atoms it contains 3 Atoms: 4463 4464 4465 Generating HDLC for residue 1477 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1478 Number of atoms it contains 3 Atoms: 4466 4467 4468 Generating HDLC for residue 1478 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1479 Number of atoms it contains 3 Atoms: 4469 4470 4471 Generating HDLC for residue 1479 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1480 Number of atoms it contains 3 Atoms: 4472 4473 4474 Generating HDLC for residue 1480 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1481 Number of atoms it contains 3 Atoms: 4475 4476 4477 Generating HDLC for residue 1481 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1482 Number of atoms it contains 3 Atoms: 4478 4479 4480 Generating HDLC for residue 1482 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1483 Number of atoms it contains 3 Atoms: 4481 4482 4483 Generating HDLC for residue 1483 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1484 Number of atoms it contains 3 Atoms: 4484 4485 4486 Generating HDLC for residue 1484 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1485 Number of atoms it contains 3 Atoms: 4487 4488 4489 Generating HDLC for residue 1485 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1486 Number of atoms it contains 3 Atoms: 4490 4491 4492 Generating HDLC for residue 1486 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1487 Number of atoms it contains 3 Atoms: 4493 4494 4495 Generating HDLC for residue 1487 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1488 Number of atoms it contains 3 Atoms: 4496 4497 4498 Generating HDLC for residue 1488 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1489 Number of atoms it contains 3 Atoms: 4499 4500 4501 Generating HDLC for residue 1489 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1490 Number of atoms it contains 3 Atoms: 4502 4503 4504 Generating HDLC for residue 1490 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1491 Number of atoms it contains 3 Atoms: 4505 4506 4507 Generating HDLC for residue 1491 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1492 Number of atoms it contains 3 Atoms: 4508 4509 4510 Generating HDLC for residue 1492 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1493 Number of atoms it contains 3 Atoms: 4511 4512 4513 Generating HDLC for residue 1493 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1494 Number of atoms it contains 3 Atoms: 4514 4515 4516 Generating HDLC for residue 1494 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1495 Number of atoms it contains 3 Atoms: 4517 4518 4519 Generating HDLC for residue 1495 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1496 Number of atoms it contains 3 Atoms: 4520 4521 4522 Generating HDLC for residue 1496 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1497 Number of atoms it contains 3 Atoms: 4523 4524 4525 Generating HDLC for residue 1497 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1498 Number of atoms it contains 3 Atoms: 4526 4527 4528 Generating HDLC for residue 1498 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1499 Number of atoms it contains 3 Atoms: 4529 4530 4531 Generating HDLC for residue 1499 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1500 Number of atoms it contains 3 Atoms: 4532 4533 4534 Generating HDLC for residue 1500 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1501 Number of atoms it contains 3 Atoms: 4535 4536 4537 Generating HDLC for residue 1501 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1502 Number of atoms it contains 3 Atoms: 4538 4539 4540 Generating HDLC for residue 1502 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1503 Number of atoms it contains 3 Atoms: 4541 4542 4543 Generating HDLC for residue 1503 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1504 Number of atoms it contains 3 Atoms: 4544 4545 4546 Generating HDLC for residue 1504 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1505 Number of atoms it contains 3 Atoms: 4547 4548 4549 Generating HDLC for residue 1505 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1506 Number of atoms it contains 3 Atoms: 4550 4551 4552 Generating HDLC for residue 1506 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1507 Number of atoms it contains 3 Atoms: 4553 4554 4555 Generating HDLC for residue 1507 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1508 Number of atoms it contains 3 Atoms: 4556 4557 4558 Generating HDLC for residue 1508 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1509 Number of atoms it contains 3 Atoms: 4559 4560 4561 Generating HDLC for residue 1509 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1510 Number of atoms it contains 3 Atoms: 4562 4563 4564 Generating HDLC for residue 1510 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1511 Number of atoms it contains 3 Atoms: 4565 4566 4567 Generating HDLC for residue 1511 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1512 Number of atoms it contains 3 Atoms: 4568 4569 4570 Generating HDLC for residue 1512 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1513 Number of atoms it contains 3 Atoms: 4571 4572 4573 Generating HDLC for residue 1513 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1514 Number of atoms it contains 3 Atoms: 4574 4575 4576 Generating HDLC for residue 1514 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1515 Number of atoms it contains 3 Atoms: 4577 4578 4579 Generating HDLC for residue 1515 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1516 Number of atoms it contains 3 Atoms: 4580 4581 4582 Generating HDLC for residue 1516 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1517 Number of atoms it contains 3 Atoms: 4583 4584 4585 Generating HDLC for residue 1517 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1518 Number of atoms it contains 3 Atoms: 4586 4587 4588 Generating HDLC for residue 1518 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1519 Number of atoms it contains 3 Atoms: 4589 4590 4591 Generating HDLC for residue 1519 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1520 Number of atoms it contains 3 Atoms: 4592 4593 4594 Generating HDLC for residue 1520 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1521 Number of atoms it contains 3 Atoms: 4595 4596 4597 Generating HDLC for residue 1521 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1522 Number of atoms it contains 3 Atoms: 4598 4599 4600 Generating HDLC for residue 1522 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1523 Number of atoms it contains 3 Atoms: 4601 4602 4603 Generating HDLC for residue 1523 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1524 Number of atoms it contains 3 Atoms: 4604 4605 4606 Generating HDLC for residue 1524 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1525 Number of atoms it contains 3 Atoms: 4607 4608 4609 Generating HDLC for residue 1525 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1526 Number of atoms it contains 3 Atoms: 4610 4611 4612 Generating HDLC for residue 1526 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1527 Number of atoms it contains 3 Atoms: 4613 4614 4615 Generating HDLC for residue 1527 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1528 Number of atoms it contains 3 Atoms: 4616 4617 4618 Generating HDLC for residue 1528 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1529 Number of atoms it contains 3 Atoms: 4619 4620 4621 Generating HDLC for residue 1529 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1530 Number of atoms it contains 3 Atoms: 4622 4623 4624 Generating HDLC for residue 1530 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1531 Number of atoms it contains 3 Atoms: 4625 4626 4627 Generating HDLC for residue 1531 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1532 Number of atoms it contains 3 Atoms: 4628 4629 4630 Generating HDLC for residue 1532 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1533 Number of atoms it contains 3 Atoms: 4631 4632 4633 Generating HDLC for residue 1533 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1534 Number of atoms it contains 3 Atoms: 4634 4635 4636 Generating HDLC for residue 1534 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1535 Number of atoms it contains 3 Atoms: 4637 4638 4639 Generating HDLC for residue 1535 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1536 Number of atoms it contains 3 Atoms: 4640 4641 4642 Generating HDLC for residue 1536 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1537 Number of atoms it contains 3 Atoms: 4643 4644 4645 Generating HDLC for residue 1537 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1538 Number of atoms it contains 3 Atoms: 4646 4647 4648 Generating HDLC for residue 1538 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1539 Number of atoms it contains 3 Atoms: 4649 4650 4651 Generating HDLC for residue 1539 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1540 Number of atoms it contains 3 Atoms: 4652 4653 4654 Generating HDLC for residue 1540 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1541 Number of atoms it contains 3 Atoms: 4655 4656 4657 Generating HDLC for residue 1541 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1542 Number of atoms it contains 3 Atoms: 4658 4659 4660 Generating HDLC for residue 1542 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1543 Number of atoms it contains 3 Atoms: 4661 4662 4663 Generating HDLC for residue 1543 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1544 Number of atoms it contains 3 Atoms: 4667 4668 4669 Generating HDLC for residue 1544 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1545 Number of atoms it contains 3 Atoms: 4670 4671 4672 Generating HDLC for residue 1545 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1546 Number of atoms it contains 3 Atoms: 4673 4674 4675 Generating HDLC for residue 1546 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1547 Number of atoms it contains 3 Atoms: 4676 4677 4678 Generating HDLC for residue 1547 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1548 Number of atoms it contains 3 Atoms: 4679 4680 4681 Generating HDLC for residue 1548 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1549 Number of atoms it contains 3 Atoms: 4682 4683 4684 Generating HDLC for residue 1549 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1550 Number of atoms it contains 3 Atoms: 4685 4686 4687 Generating HDLC for residue 1550 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1551 Number of atoms it contains 3 Atoms: 4688 4689 4690 Generating HDLC for residue 1551 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1552 Number of atoms it contains 3 Atoms: 4691 4692 4693 Generating HDLC for residue 1552 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1553 Number of atoms it contains 3 Atoms: 4694 4695 4696 Generating HDLC for residue 1553 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1554 Number of atoms it contains 3 Atoms: 4697 4698 4699 Generating HDLC for residue 1554 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1555 Number of atoms it contains 3 Atoms: 4700 4701 4702 Generating HDLC for residue 1555 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1556 Number of atoms it contains 3 Atoms: 4703 4704 4705 Generating HDLC for residue 1556 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1557 Number of atoms it contains 3 Atoms: 4706 4707 4708 Generating HDLC for residue 1557 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1558 Number of atoms it contains 3 Atoms: 4709 4710 4711 Generating HDLC for residue 1558 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1559 Number of atoms it contains 3 Atoms: 4712 4713 4714 Generating HDLC for residue 1559 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1560 Number of atoms it contains 3 Atoms: 4715 4716 4717 Generating HDLC for residue 1560 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1561 Number of atoms it contains 3 Atoms: 4718 4719 4720 Generating HDLC for residue 1561 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1562 Number of atoms it contains 3 Atoms: 4721 4722 4723 Generating HDLC for residue 1562 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1563 Number of atoms it contains 3 Atoms: 4724 4725 4726 Generating HDLC for residue 1563 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1564 Number of atoms it contains 3 Atoms: 4727 4728 4729 Generating HDLC for residue 1564 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1565 Number of atoms it contains 3 Atoms: 4730 4731 4732 Generating HDLC for residue 1565 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1566 Number of atoms it contains 3 Atoms: 4733 4734 4735 Generating HDLC for residue 1566 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1567 Number of atoms it contains 3 Atoms: 4736 4737 4738 Generating HDLC for residue 1567 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1568 Number of atoms it contains 3 Atoms: 4739 4740 4741 Generating HDLC for residue 1568 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1569 Number of atoms it contains 3 Atoms: 4742 4743 4744 Generating HDLC for residue 1569 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1570 Number of atoms it contains 3 Atoms: 4745 4746 4747 Generating HDLC for residue 1570 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1571 Number of atoms it contains 3 Atoms: 4748 4749 4750 Generating HDLC for residue 1571 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1572 Number of atoms it contains 3 Atoms: 4751 4752 4753 Generating HDLC for residue 1572 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1573 Number of atoms it contains 3 Atoms: 4754 4755 4756 Generating HDLC for residue 1573 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1574 Number of atoms it contains 3 Atoms: 4757 4758 4759 Generating HDLC for residue 1574 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1575 Number of atoms it contains 3 Atoms: 4760 4761 4762 Generating HDLC for residue 1575 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1576 Number of atoms it contains 3 Atoms: 4763 4764 4765 Generating HDLC for residue 1576 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1577 Number of atoms it contains 3 Atoms: 4766 4767 4768 Generating HDLC for residue 1577 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1578 Number of atoms it contains 3 Atoms: 4769 4770 4771 Generating HDLC for residue 1578 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1579 Number of atoms it contains 3 Atoms: 4772 4773 4774 Generating HDLC for residue 1579 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1580 Number of atoms it contains 3 Atoms: 4775 4776 4777 Generating HDLC for residue 1580 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1581 Number of atoms it contains 3 Atoms: 4778 4779 4780 Generating HDLC for residue 1581 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1582 Number of atoms it contains 3 Atoms: 4781 4782 4783 Generating HDLC for residue 1582 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1583 Number of atoms it contains 3 Atoms: 4784 4785 4786 Generating HDLC for residue 1583 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1584 Number of atoms it contains 3 Atoms: 4787 4788 4789 Generating HDLC for residue 1584 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1585 Number of atoms it contains 3 Atoms: 4790 4791 4792 Generating HDLC for residue 1585 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1586 Number of atoms it contains 3 Atoms: 4793 4794 4795 Generating HDLC for residue 1586 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1587 Number of atoms it contains 3 Atoms: 4796 4797 4798 Generating HDLC for residue 1587 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1588 Number of atoms it contains 3 Atoms: 4799 4800 4801 Generating HDLC for residue 1588 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1589 Number of atoms it contains 3 Atoms: 4802 4803 4804 Generating HDLC for residue 1589 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1590 Number of atoms it contains 3 Atoms: 4805 4806 4807 Generating HDLC for residue 1590 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1591 Number of atoms it contains 3 Atoms: 4808 4809 4810 Generating HDLC for residue 1591 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1592 Number of atoms it contains 3 Atoms: 4811 4812 4813 Generating HDLC for residue 1592 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1593 Number of atoms it contains 3 Atoms: 4814 4815 4816 Generating HDLC for residue 1593 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1594 Number of atoms it contains 3 Atoms: 4817 4818 4819 Generating HDLC for residue 1594 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1595 Number of atoms it contains 3 Atoms: 4820 4821 4822 Generating HDLC for residue 1595 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1596 Number of atoms it contains 3 Atoms: 4823 4824 4825 Generating HDLC for residue 1596 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1597 Number of atoms it contains 3 Atoms: 4826 4827 4828 Generating HDLC for residue 1597 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1598 Number of atoms it contains 3 Atoms: 4829 4830 4831 Generating HDLC for residue 1598 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1599 Number of atoms it contains 3 Atoms: 4832 4833 4834 Generating HDLC for residue 1599 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1600 Number of atoms it contains 3 Atoms: 4835 4836 4837 Generating HDLC for residue 1600 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1601 Number of atoms it contains 3 Atoms: 4838 4839 4840 Generating HDLC for residue 1601 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1602 Number of atoms it contains 3 Atoms: 4841 4842 4843 Generating HDLC for residue 1602 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1603 Number of atoms it contains 3 Atoms: 4844 4845 4846 Generating HDLC for residue 1603 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1604 Number of atoms it contains 3 Atoms: 4847 4848 4849 Generating HDLC for residue 1604 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1605 Number of atoms it contains 3 Atoms: 4850 4851 4852 Generating HDLC for residue 1605 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1606 Number of atoms it contains 3 Atoms: 4853 4854 4855 Generating HDLC for residue 1606 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1607 Number of atoms it contains 3 Atoms: 4856 4857 4858 Generating HDLC for residue 1607 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1608 Number of atoms it contains 3 Atoms: 4859 4860 4861 Generating HDLC for residue 1608 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1609 Number of atoms it contains 3 Atoms: 4862 4863 4864 Generating HDLC for residue 1609 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1610 Number of atoms it contains 3 Atoms: 4865 4866 4867 Generating HDLC for residue 1610 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1611 Number of atoms it contains 3 Atoms: 4868 4869 4870 Generating HDLC for residue 1611 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1612 Number of atoms it contains 3 Atoms: 4871 4872 4873 Generating HDLC for residue 1612 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1613 Number of atoms it contains 3 Atoms: 4874 4875 4876 Generating HDLC for residue 1613 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1614 Number of atoms it contains 3 Atoms: 4877 4878 4879 Generating HDLC for residue 1614 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1615 Number of atoms it contains 3 Atoms: 4880 4881 4882 Generating HDLC for residue 1615 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1616 Number of atoms it contains 3 Atoms: 4883 4884 4885 Generating HDLC for residue 1616 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1617 Number of atoms it contains 3 Atoms: 4886 4887 4888 Generating HDLC for residue 1617 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1618 Number of atoms it contains 3 Atoms: 4889 4890 4891 Generating HDLC for residue 1618 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1619 Number of atoms it contains 3 Atoms: 4892 4893 4894 Generating HDLC for residue 1619 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1620 Number of atoms it contains 3 Atoms: 4895 4896 4897 Generating HDLC for residue 1620 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1621 Number of atoms it contains 3 Atoms: 4898 4899 4900 Generating HDLC for residue 1621 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1622 Number of atoms it contains 3 Atoms: 4901 4902 4903 Generating HDLC for residue 1622 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1623 Number of atoms it contains 3 Atoms: 4904 4905 4906 Generating HDLC for residue 1623 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1624 Number of atoms it contains 3 Atoms: 4907 4908 4909 Generating HDLC for residue 1624 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1625 Number of atoms it contains 3 Atoms: 4910 4911 4912 Generating HDLC for residue 1625 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1626 Number of atoms it contains 3 Atoms: 4913 4914 4915 Generating HDLC for residue 1626 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1627 Number of atoms it contains 3 Atoms: 4916 4917 4918 Generating HDLC for residue 1627 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1628 Number of atoms it contains 3 Atoms: 4919 4920 4921 Generating HDLC for residue 1628 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1629 Number of atoms it contains 3 Atoms: 4922 4923 4924 Generating HDLC for residue 1629 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1630 Number of atoms it contains 3 Atoms: 4925 4926 4927 Generating HDLC for residue 1630 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1631 Number of atoms it contains 3 Atoms: 4928 4929 4930 Generating HDLC for residue 1631 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1632 Number of atoms it contains 3 Atoms: 4931 4932 4933 Generating HDLC for residue 1632 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1633 Number of atoms it contains 3 Atoms: 4934 4935 4936 Generating HDLC for residue 1633 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1634 Number of atoms it contains 3 Atoms: 4937 4938 4939 Generating HDLC for residue 1634 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1635 Number of atoms it contains 3 Atoms: 4940 4941 4942 Generating HDLC for residue 1635 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1636 Number of atoms it contains 3 Atoms: 4943 4944 4945 Generating HDLC for residue 1636 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1637 Number of atoms it contains 3 Atoms: 4946 4947 4948 Generating HDLC for residue 1637 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1638 Number of atoms it contains 3 Atoms: 4949 4950 4951 Generating HDLC for residue 1638 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1639 Number of atoms it contains 3 Atoms: 4952 4953 4954 Generating HDLC for residue 1639 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1640 Number of atoms it contains 3 Atoms: 4955 4956 4957 Generating HDLC for residue 1640 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1641 Number of atoms it contains 3 Atoms: 4958 4959 4960 Generating HDLC for residue 1641 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1642 Number of atoms it contains 3 Atoms: 4961 4962 4963 Generating HDLC for residue 1642 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1643 Number of atoms it contains 3 Atoms: 4964 4965 4966 Generating HDLC for residue 1643 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1644 Number of atoms it contains 3 Atoms: 4967 4968 4969 Generating HDLC for residue 1644 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1645 Number of atoms it contains 3 Atoms: 4970 4971 4972 Generating HDLC for residue 1645 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1646 Number of atoms it contains 3 Atoms: 4973 4974 4975 Generating HDLC for residue 1646 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1647 Number of atoms it contains 3 Atoms: 4976 4977 4978 Generating HDLC for residue 1647 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1648 Number of atoms it contains 3 Atoms: 4979 4980 4981 Generating HDLC for residue 1648 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1649 Number of atoms it contains 3 Atoms: 4982 4983 4984 Generating HDLC for residue 1649 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1650 Number of atoms it contains 3 Atoms: 4985 4986 4987 Generating HDLC for residue 1650 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1651 Number of atoms it contains 3 Atoms: 4988 4989 4990 Generating HDLC for residue 1651 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1652 Number of atoms it contains 3 Atoms: 4991 4992 4993 Generating HDLC for residue 1652 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1653 Number of atoms it contains 3 Atoms: 4994 4995 4996 Generating HDLC for residue 1653 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1654 Number of atoms it contains 3 Atoms: 4997 4998 4999 Generating HDLC for residue 1654 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1655 Number of atoms it contains 3 Atoms: 5000 5001 5002 Generating HDLC for residue 1655 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1656 Number of atoms it contains 3 Atoms: 5003 5004 5005 Generating HDLC for residue 1656 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1657 Number of atoms it contains 3 Atoms: 5006 5007 5008 Generating HDLC for residue 1657 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1658 Number of atoms it contains 3 Atoms: 5009 5010 5011 Generating HDLC for residue 1658 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1659 Number of atoms it contains 3 Atoms: 5012 5013 5014 Generating HDLC for residue 1659 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1660 Number of atoms it contains 3 Atoms: 5015 5016 5017 Generating HDLC for residue 1660 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1661 Number of atoms it contains 3 Atoms: 5018 5019 5020 Generating HDLC for residue 1661 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1662 Number of atoms it contains 3 Atoms: 5021 5022 5023 Generating HDLC for residue 1662 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1663 Number of atoms it contains 3 Atoms: 5024 5025 5026 Generating HDLC for residue 1663 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1664 Number of atoms it contains 3 Atoms: 5027 5028 5029 Generating HDLC for residue 1664 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1665 Number of atoms it contains 3 Atoms: 5030 5031 5032 Generating HDLC for residue 1665 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1666 Number of atoms it contains 3 Atoms: 5033 5034 5035 Generating HDLC for residue 1666 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1667 Number of atoms it contains 3 Atoms: 5036 5037 5038 Generating HDLC for residue 1667 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1668 Number of atoms it contains 3 Atoms: 5039 5040 5041 Generating HDLC for residue 1668 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1669 Number of atoms it contains 3 Atoms: 5042 5043 5044 Generating HDLC for residue 1669 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1670 Number of atoms it contains 3 Atoms: 5045 5046 5047 Generating HDLC for residue 1670 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1671 Number of atoms it contains 3 Atoms: 5048 5049 5050 Generating HDLC for residue 1671 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1672 Number of atoms it contains 3 Atoms: 5051 5052 5053 Generating HDLC for residue 1672 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1673 Number of atoms it contains 3 Atoms: 5054 5055 5056 Generating HDLC for residue 1673 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1674 Number of atoms it contains 3 Atoms: 5057 5058 5059 Generating HDLC for residue 1674 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1675 Number of atoms it contains 3 Atoms: 5060 5061 5062 Generating HDLC for residue 1675 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1676 Number of atoms it contains 3 Atoms: 5063 5064 5065 Generating HDLC for residue 1676 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1677 Number of atoms it contains 3 Atoms: 5066 5067 5068 Generating HDLC for residue 1677 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1678 Number of atoms it contains 3 Atoms: 5069 5070 5071 Generating HDLC for residue 1678 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1679 Number of atoms it contains 3 Atoms: 5072 5073 5074 Generating HDLC for residue 1679 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1680 Number of atoms it contains 3 Atoms: 5075 5076 5077 Generating HDLC for residue 1680 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1681 Number of atoms it contains 3 Atoms: 5078 5079 5080 Generating HDLC for residue 1681 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1682 Number of atoms it contains 3 Atoms: 5081 5082 5083 Generating HDLC for residue 1682 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1683 Number of atoms it contains 3 Atoms: 5084 5085 5086 Generating HDLC for residue 1683 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1684 Number of atoms it contains 3 Atoms: 5087 5088 5089 Generating HDLC for residue 1684 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1685 Number of atoms it contains 3 Atoms: 5090 5091 5092 Generating HDLC for residue 1685 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1686 Number of atoms it contains 3 Atoms: 5093 5094 5095 Generating HDLC for residue 1686 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1687 Number of atoms it contains 3 Atoms: 5096 5097 5098 Generating HDLC for residue 1687 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1688 Number of atoms it contains 3 Atoms: 5099 5100 5101 Generating HDLC for residue 1688 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1689 Number of atoms it contains 3 Atoms: 5102 5103 5104 Generating HDLC for residue 1689 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1690 Number of atoms it contains 3 Atoms: 5105 5106 5107 Generating HDLC for residue 1690 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1691 Number of atoms it contains 3 Atoms: 5108 5109 5110 Generating HDLC for residue 1691 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1692 Number of atoms it contains 3 Atoms: 5111 5112 5113 Generating HDLC for residue 1692 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1693 Number of atoms it contains 3 Atoms: 5114 5115 5116 Generating HDLC for residue 1693 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1694 Number of atoms it contains 3 Atoms: 5117 5118 5119 Generating HDLC for residue 1694 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1695 Number of atoms it contains 3 Atoms: 5120 5121 5122 Generating HDLC for residue 1695 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1696 Number of atoms it contains 3 Atoms: 5123 5124 5125 Generating HDLC for residue 1696 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1697 Number of atoms it contains 3 Atoms: 5126 5127 5128 Generating HDLC for residue 1697 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1698 Number of atoms it contains 3 Atoms: 5129 5130 5131 Generating HDLC for residue 1698 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1699 Number of atoms it contains 3 Atoms: 5132 5133 5134 Generating HDLC for residue 1699 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1700 Number of atoms it contains 3 Atoms: 5135 5136 5137 Generating HDLC for residue 1700 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1701 Number of atoms it contains 3 Atoms: 5138 5139 5140 Generating HDLC for residue 1701 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1702 Number of atoms it contains 3 Atoms: 5141 5142 5143 Generating HDLC for residue 1702 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1703 Number of atoms it contains 3 Atoms: 5144 5145 5146 Generating HDLC for residue 1703 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1704 Number of atoms it contains 3 Atoms: 5147 5148 5149 Generating HDLC for residue 1704 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1705 Number of atoms it contains 3 Atoms: 5150 5151 5152 Generating HDLC for residue 1705 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1706 Number of atoms it contains 3 Atoms: 5153 5154 5155 Generating HDLC for residue 1706 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1707 Number of atoms it contains 3 Atoms: 5156 5157 5158 Generating HDLC for residue 1707 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1708 Number of atoms it contains 3 Atoms: 5159 5160 5161 Generating HDLC for residue 1708 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1709 Number of atoms it contains 3 Atoms: 5162 5163 5164 Generating HDLC for residue 1709 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1710 Number of atoms it contains 3 Atoms: 5165 5166 5167 Generating HDLC for residue 1710 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1711 Number of atoms it contains 3 Atoms: 5168 5169 5170 Generating HDLC for residue 1711 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1712 Number of atoms it contains 3 Atoms: 5171 5172 5173 Generating HDLC for residue 1712 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1713 Number of atoms it contains 3 Atoms: 5174 5175 5176 Generating HDLC for residue 1713 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1714 Number of atoms it contains 3 Atoms: 5177 5178 5179 Generating HDLC for residue 1714 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1715 Number of atoms it contains 3 Atoms: 5180 5181 5182 Generating HDLC for residue 1715 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1716 Number of atoms it contains 3 Atoms: 5183 5184 5185 Generating HDLC for residue 1716 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1717 Number of atoms it contains 3 Atoms: 5186 5187 5188 Generating HDLC for residue 1717 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1718 Number of atoms it contains 3 Atoms: 5189 5190 5191 Generating HDLC for residue 1718 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1719 Number of atoms it contains 3 Atoms: 5192 5193 5194 Generating HDLC for residue 1719 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1720 Number of atoms it contains 3 Atoms: 5195 5196 5197 Generating HDLC for residue 1720 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1721 Number of atoms it contains 3 Atoms: 5198 5199 5200 Generating HDLC for residue 1721 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1722 Number of atoms it contains 3 Atoms: 5201 5202 5203 Generating HDLC for residue 1722 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1723 Number of atoms it contains 3 Atoms: 5204 5205 5206 Generating HDLC for residue 1723 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1724 Number of atoms it contains 3 Atoms: 5207 5208 5209 Generating HDLC for residue 1724 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1725 Number of atoms it contains 3 Atoms: 5210 5211 5212 Generating HDLC for residue 1725 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1726 Number of atoms it contains 3 Atoms: 5213 5214 5215 Generating HDLC for residue 1726 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1727 Number of atoms it contains 3 Atoms: 5216 5217 5218 Generating HDLC for residue 1727 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1728 Number of atoms it contains 3 Atoms: 5219 5220 5221 Generating HDLC for residue 1728 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1729 Number of atoms it contains 3 Atoms: 5222 5223 5224 Generating HDLC for residue 1729 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1730 Number of atoms it contains 3 Atoms: 5225 5226 5227 Generating HDLC for residue 1730 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1731 Number of atoms it contains 3 Atoms: 5228 5229 5230 Generating HDLC for residue 1731 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1732 Number of atoms it contains 3 Atoms: 5231 5232 5233 Generating HDLC for residue 1732 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1733 Number of atoms it contains 3 Atoms: 5234 5235 5236 Generating HDLC for residue 1733 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1734 Number of atoms it contains 3 Atoms: 5237 5238 5239 Generating HDLC for residue 1734 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1735 Number of atoms it contains 3 Atoms: 5240 5241 5242 Generating HDLC for residue 1735 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1736 Number of atoms it contains 3 Atoms: 5243 5244 5245 Generating HDLC for residue 1736 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1737 Number of atoms it contains 3 Atoms: 5246 5247 5248 Generating HDLC for residue 1737 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1738 Number of atoms it contains 3 Atoms: 5249 5250 5251 Generating HDLC for residue 1738 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1739 Number of atoms it contains 3 Atoms: 5252 5253 5254 Generating HDLC for residue 1739 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1740 Number of atoms it contains 3 Atoms: 5255 5256 5257 Generating HDLC for residue 1740 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1741 Number of atoms it contains 3 Atoms: 5258 5259 5260 Generating HDLC for residue 1741 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1742 Number of atoms it contains 3 Atoms: 5261 5262 5263 Generating HDLC for residue 1742 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1743 Number of atoms it contains 3 Atoms: 5264 5265 5266 Generating HDLC for residue 1743 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1744 Number of atoms it contains 3 Atoms: 5267 5268 5269 Generating HDLC for residue 1744 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1745 Number of atoms it contains 3 Atoms: 5270 5271 5272 Generating HDLC for residue 1745 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1746 Number of atoms it contains 3 Atoms: 5273 5274 5275 Generating HDLC for residue 1746 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1747 Number of atoms it contains 3 Atoms: 5276 5277 5278 Generating HDLC for residue 1747 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1748 Number of atoms it contains 3 Atoms: 5279 5280 5281 Generating HDLC for residue 1748 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1749 Number of atoms it contains 3 Atoms: 5282 5283 5284 Generating HDLC for residue 1749 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1750 Number of atoms it contains 3 Atoms: 5285 5286 5287 Generating HDLC for residue 1750 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1751 Number of atoms it contains 3 Atoms: 5288 5289 5290 Generating HDLC for residue 1751 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1752 Number of atoms it contains 3 Atoms: 5291 5292 5293 Generating HDLC for residue 1752 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1753 Number of atoms it contains 3 Atoms: 5294 5295 5296 Generating HDLC for residue 1753 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1754 Number of atoms it contains 3 Atoms: 5297 5298 5299 Generating HDLC for residue 1754 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1755 Number of atoms it contains 3 Atoms: 5300 5301 5302 Generating HDLC for residue 1755 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1756 Number of atoms it contains 3 Atoms: 5303 5304 5305 Generating HDLC for residue 1756 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1757 Number of atoms it contains 3 Atoms: 5306 5307 5308 Generating HDLC for residue 1757 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1758 Number of atoms it contains 3 Atoms: 5309 5310 5311 Generating HDLC for residue 1758 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1759 Number of atoms it contains 3 Atoms: 5312 5313 5314 Generating HDLC for residue 1759 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1760 Number of atoms it contains 3 Atoms: 5315 5316 5317 Generating HDLC for residue 1760 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1761 Number of atoms it contains 3 Atoms: 5318 5319 5320 Generating HDLC for residue 1761 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1762 Number of atoms it contains 3 Atoms: 5321 5322 5323 Generating HDLC for residue 1762 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1763 Number of atoms it contains 3 Atoms: 5324 5325 5326 Generating HDLC for residue 1763 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1764 Number of atoms it contains 3 Atoms: 5327 5328 5329 Generating HDLC for residue 1764 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1765 Number of atoms it contains 3 Atoms: 5330 5331 5332 Generating HDLC for residue 1765 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1766 Number of atoms it contains 3 Atoms: 5333 5334 5335 Generating HDLC for residue 1766 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1767 Number of atoms it contains 3 Atoms: 5336 5337 5338 Generating HDLC for residue 1767 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1768 Number of atoms it contains 3 Atoms: 5339 5340 5341 Generating HDLC for residue 1768 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1769 Number of atoms it contains 3 Atoms: 5342 5343 5344 Generating HDLC for residue 1769 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1770 Number of atoms it contains 3 Atoms: 5345 5346 5347 Generating HDLC for residue 1770 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1771 Number of atoms it contains 3 Atoms: 5348 5349 5350 Generating HDLC for residue 1771 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1772 Number of atoms it contains 3 Atoms: 5351 5352 5353 Generating HDLC for residue 1772 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1773 Number of atoms it contains 3 Atoms: 5354 5355 5356 Generating HDLC for residue 1773 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1774 Number of atoms it contains 3 Atoms: 5357 5358 5359 Generating HDLC for residue 1774 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1775 Number of atoms it contains 3 Atoms: 5360 5361 5362 Generating HDLC for residue 1775 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1776 Number of atoms it contains 3 Atoms: 5363 5364 5365 Generating HDLC for residue 1776 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1777 Number of atoms it contains 3 Atoms: 5366 5367 5368 Generating HDLC for residue 1777 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1778 Number of atoms it contains 3 Atoms: 5369 5370 5371 Generating HDLC for residue 1778 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1779 Number of atoms it contains 3 Atoms: 5372 5373 5374 Generating HDLC for residue 1779 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1780 Number of atoms it contains 3 Atoms: 5375 5376 5377 Generating HDLC for residue 1780 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1781 Number of atoms it contains 3 Atoms: 5378 5379 5380 Generating HDLC for residue 1781 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1782 Number of atoms it contains 3 Atoms: 5381 5382 5383 Generating HDLC for residue 1782 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1783 Number of atoms it contains 3 Atoms: 5384 5385 5386 Generating HDLC for residue 1783 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1784 Number of atoms it contains 3 Atoms: 5387 5388 5389 Generating HDLC for residue 1784 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1785 Number of atoms it contains 3 Atoms: 5390 5391 5392 Generating HDLC for residue 1785 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1786 Number of atoms it contains 3 Atoms: 5393 5394 5395 Generating HDLC for residue 1786 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1787 Number of atoms it contains 3 Atoms: 5396 5397 5398 Generating HDLC for residue 1787 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1788 Number of atoms it contains 3 Atoms: 5399 5400 5401 Generating HDLC for residue 1788 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1789 Number of atoms it contains 3 Atoms: 5402 5403 5404 Generating HDLC for residue 1789 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1790 Number of atoms it contains 3 Atoms: 5405 5406 5407 Generating HDLC for residue 1790 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1791 Number of atoms it contains 3 Atoms: 5408 5409 5410 Generating HDLC for residue 1791 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1792 Number of atoms it contains 3 Atoms: 5411 5412 5413 Generating HDLC for residue 1792 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1793 Number of atoms it contains 3 Atoms: 5414 5415 5416 Generating HDLC for residue 1793 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1794 Number of atoms it contains 3 Atoms: 5417 5418 5419 Generating HDLC for residue 1794 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1795 Number of atoms it contains 3 Atoms: 5420 5421 5422 Generating HDLC for residue 1795 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1796 Number of atoms it contains 3 Atoms: 5423 5424 5425 Generating HDLC for residue 1796 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1797 Number of atoms it contains 3 Atoms: 5426 5427 5428 Generating HDLC for residue 1797 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1798 Number of atoms it contains 3 Atoms: 5429 5430 5431 Generating HDLC for residue 1798 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1799 Number of atoms it contains 3 Atoms: 5432 5433 5434 Generating HDLC for residue 1799 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1800 Number of atoms it contains 3 Atoms: 5435 5436 5437 Generating HDLC for residue 1800 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1801 Number of atoms it contains 3 Atoms: 5438 5439 5440 Generating HDLC for residue 1801 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1802 Number of atoms it contains 3 Atoms: 5441 5442 5443 Generating HDLC for residue 1802 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1803 Number of atoms it contains 3 Atoms: 5444 5445 5446 Generating HDLC for residue 1803 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1804 Number of atoms it contains 3 Atoms: 5447 5448 5449 Generating HDLC for residue 1804 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1805 Number of atoms it contains 3 Atoms: 5450 5451 5452 Generating HDLC for residue 1805 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1806 Number of atoms it contains 3 Atoms: 5453 5454 5455 Generating HDLC for residue 1806 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1807 Number of atoms it contains 3 Atoms: 5456 5457 5458 Generating HDLC for residue 1807 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1808 Number of atoms it contains 3 Atoms: 5459 5460 5461 Generating HDLC for residue 1808 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1809 Number of atoms it contains 3 Atoms: 5462 5463 5464 Generating HDLC for residue 1809 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1810 Number of atoms it contains 3 Atoms: 5465 5466 5467 Generating HDLC for residue 1810 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1811 Number of atoms it contains 3 Atoms: 5468 5469 5470 Generating HDLC for residue 1811 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1812 Number of atoms it contains 3 Atoms: 5471 5472 5473 Generating HDLC for residue 1812 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1813 Number of atoms it contains 3 Atoms: 5474 5475 5476 Generating HDLC for residue 1813 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1814 Number of atoms it contains 3 Atoms: 5477 5478 5479 Generating HDLC for residue 1814 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1815 Number of atoms it contains 3 Atoms: 5480 5481 5482 Generating HDLC for residue 1815 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1816 Number of atoms it contains 3 Atoms: 5483 5484 5485 Generating HDLC for residue 1816 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1817 Number of atoms it contains 3 Atoms: 5486 5487 5488 Generating HDLC for residue 1817 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1818 Number of atoms it contains 3 Atoms: 5489 5490 5491 Generating HDLC for residue 1818 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1819 Number of atoms it contains 3 Atoms: 5492 5493 5494 Generating HDLC for residue 1819 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1820 Number of atoms it contains 3 Atoms: 5495 5496 5497 Generating HDLC for residue 1820 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1821 Number of atoms it contains 3 Atoms: 5498 5499 5500 Generating HDLC for residue 1821 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1822 Number of atoms it contains 3 Atoms: 5501 5502 5503 Generating HDLC for residue 1822 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1823 Number of atoms it contains 3 Atoms: 5504 5505 5506 Generating HDLC for residue 1823 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1824 Number of atoms it contains 3 Atoms: 5507 5508 5509 Generating HDLC for residue 1824 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1825 Number of atoms it contains 3 Atoms: 5510 5511 5512 Generating HDLC for residue 1825 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1826 Number of atoms it contains 3 Atoms: 5513 5514 5515 Generating HDLC for residue 1826 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1827 Number of atoms it contains 3 Atoms: 5516 5517 5518 Generating HDLC for residue 1827 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1828 Number of atoms it contains 3 Atoms: 5519 5520 5521 Generating HDLC for residue 1828 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1829 Number of atoms it contains 3 Atoms: 5522 5523 5524 Generating HDLC for residue 1829 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1830 Number of atoms it contains 3 Atoms: 5525 5526 5527 Generating HDLC for residue 1830 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1831 Number of atoms it contains 3 Atoms: 5528 5529 5530 Generating HDLC for residue 1831 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1832 Number of atoms it contains 3 Atoms: 5531 5532 5533 Generating HDLC for residue 1832 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1833 Number of atoms it contains 3 Atoms: 5534 5535 5536 Generating HDLC for residue 1833 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1834 Number of atoms it contains 3 Atoms: 5537 5538 5539 Generating HDLC for residue 1834 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1835 Number of atoms it contains 3 Atoms: 5540 5541 5542 Generating HDLC for residue 1835 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1836 Number of atoms it contains 3 Atoms: 5543 5544 5545 Generating HDLC for residue 1836 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1837 Number of atoms it contains 3 Atoms: 5546 5547 5548 Generating HDLC for residue 1837 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1838 Number of atoms it contains 3 Atoms: 5549 5550 5551 Generating HDLC for residue 1838 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1839 Number of atoms it contains 3 Atoms: 5552 5553 5554 Generating HDLC for residue 1839 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1840 Number of atoms it contains 3 Atoms: 5555 5556 5557 Generating HDLC for residue 1840 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1841 Number of atoms it contains 3 Atoms: 5558 5559 5560 Generating HDLC for residue 1841 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1842 Number of atoms it contains 3 Atoms: 5561 5562 5563 Generating HDLC for residue 1842 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1843 Number of atoms it contains 3 Atoms: 5564 5565 5566 Generating HDLC for residue 1843 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1844 Number of atoms it contains 3 Atoms: 5567 5568 5569 Generating HDLC for residue 1844 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1845 Number of atoms it contains 3 Atoms: 5570 5571 5572 Generating HDLC for residue 1845 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1846 Number of atoms it contains 3 Atoms: 5573 5574 5575 Generating HDLC for residue 1846 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1847 Number of atoms it contains 3 Atoms: 5576 5577 5578 Generating HDLC for residue 1847 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1848 Number of atoms it contains 3 Atoms: 5579 5580 5581 Generating HDLC for residue 1848 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1849 Number of atoms it contains 3 Atoms: 5582 5583 5584 Generating HDLC for residue 1849 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1850 Number of atoms it contains 3 Atoms: 5585 5586 5587 Generating HDLC for residue 1850 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1851 Number of atoms it contains 3 Atoms: 5588 5589 5590 Generating HDLC for residue 1851 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1852 Number of atoms it contains 3 Atoms: 5591 5592 5593 Generating HDLC for residue 1852 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1853 Number of atoms it contains 3 Atoms: 5594 5595 5596 Generating HDLC for residue 1853 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1854 Number of atoms it contains 3 Atoms: 5597 5598 5599 Generating HDLC for residue 1854 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1855 Number of atoms it contains 3 Atoms: 5600 5601 5602 Generating HDLC for residue 1855 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1856 Number of atoms it contains 3 Atoms: 5603 5604 5605 Generating HDLC for residue 1856 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1857 Number of atoms it contains 3 Atoms: 5606 5607 5608 Generating HDLC for residue 1857 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1858 Number of atoms it contains 3 Atoms: 5609 5610 5611 Generating HDLC for residue 1858 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1859 Number of atoms it contains 3 Atoms: 5612 5613 5614 Generating HDLC for residue 1859 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1860 Number of atoms it contains 3 Atoms: 5615 5616 5617 Generating HDLC for residue 1860 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1861 Number of atoms it contains 3 Atoms: 5618 5619 5620 Generating HDLC for residue 1861 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1862 Number of atoms it contains 3 Atoms: 5621 5622 5623 Generating HDLC for residue 1862 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1863 Number of atoms it contains 3 Atoms: 5624 5625 5626 Generating HDLC for residue 1863 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1864 Number of atoms it contains 3 Atoms: 5627 5628 5629 Generating HDLC for residue 1864 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1865 Number of atoms it contains 3 Atoms: 5630 5631 5632 Generating HDLC for residue 1865 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1866 Number of atoms it contains 3 Atoms: 5633 5634 5635 Generating HDLC for residue 1866 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1867 Number of atoms it contains 3 Atoms: 5636 5637 5638 Generating HDLC for residue 1867 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1868 Number of atoms it contains 3 Atoms: 5639 5640 5641 Generating HDLC for residue 1868 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1869 Number of atoms it contains 3 Atoms: 5642 5643 5644 Generating HDLC for residue 1869 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1870 Number of atoms it contains 3 Atoms: 5645 5646 5647 Generating HDLC for residue 1870 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1871 Number of atoms it contains 3 Atoms: 5648 5649 5650 Generating HDLC for residue 1871 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1872 Number of atoms it contains 3 Atoms: 5651 5652 5653 Generating HDLC for residue 1872 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1873 Number of atoms it contains 3 Atoms: 5654 5655 5656 Generating HDLC for residue 1873 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1874 Number of atoms it contains 3 Atoms: 5657 5658 5659 Generating HDLC for residue 1874 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1875 Number of atoms it contains 3 Atoms: 5660 5661 5662 Generating HDLC for residue 1875 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1876 Number of atoms it contains 3 Atoms: 5663 5664 5665 Generating HDLC for residue 1876 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1877 Number of atoms it contains 3 Atoms: 5666 5667 5668 Generating HDLC for residue 1877 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1878 Number of atoms it contains 3 Atoms: 5669 5670 5671 Generating HDLC for residue 1878 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1879 Number of atoms it contains 3 Atoms: 5672 5673 5674 Generating HDLC for residue 1879 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1880 Number of atoms it contains 3 Atoms: 5675 5676 5677 Generating HDLC for residue 1880 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1881 Number of atoms it contains 3 Atoms: 5678 5679 5680 Generating HDLC for residue 1881 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1882 Number of atoms it contains 3 Atoms: 5681 5682 5683 Generating HDLC for residue 1882 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1883 Number of atoms it contains 3 Atoms: 5684 5685 5686 Generating HDLC for residue 1883 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1884 Number of atoms it contains 3 Atoms: 5687 5688 5689 Generating HDLC for residue 1884 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1885 Number of atoms it contains 3 Atoms: 5690 5691 5692 Generating HDLC for residue 1885 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1886 Number of atoms it contains 3 Atoms: 5693 5694 5695 Generating HDLC for residue 1886 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1887 Number of atoms it contains 3 Atoms: 5696 5697 5698 Generating HDLC for residue 1887 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1888 Number of atoms it contains 3 Atoms: 5699 5700 5701 Generating HDLC for residue 1888 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1889 Number of atoms it contains 3 Atoms: 5702 5703 5704 Generating HDLC for residue 1889 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1890 Number of atoms it contains 3 Atoms: 5705 5706 5707 Generating HDLC for residue 1890 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1891 Number of atoms it contains 3 Atoms: 5708 5709 5710 Generating HDLC for residue 1891 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1892 Number of atoms it contains 3 Atoms: 5711 5712 5713 Generating HDLC for residue 1892 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1893 Number of atoms it contains 3 Atoms: 5714 5715 5716 Generating HDLC for residue 1893 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1894 Number of atoms it contains 3 Atoms: 5717 5718 5719 Generating HDLC for residue 1894 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1895 Number of atoms it contains 3 Atoms: 5720 5721 5722 Generating HDLC for residue 1895 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1896 Number of atoms it contains 3 Atoms: 5723 5724 5725 Generating HDLC for residue 1896 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1897 Number of atoms it contains 3 Atoms: 5726 5727 5728 Generating HDLC for residue 1897 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1898 Number of atoms it contains 3 Atoms: 5729 5730 5731 Generating HDLC for residue 1898 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1899 Number of atoms it contains 3 Atoms: 5732 5733 5734 Generating HDLC for residue 1899 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1900 Number of atoms it contains 3 Atoms: 5735 5736 5737 Generating HDLC for residue 1900 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1901 Number of atoms it contains 3 Atoms: 5738 5739 5740 Generating HDLC for residue 1901 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1902 Number of atoms it contains 3 Atoms: 5741 5742 5743 Generating HDLC for residue 1902 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1903 Number of atoms it contains 3 Atoms: 5744 5745 5746 Generating HDLC for residue 1903 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1904 Number of atoms it contains 3 Atoms: 5747 5748 5749 Generating HDLC for residue 1904 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1905 Number of atoms it contains 3 Atoms: 5750 5751 5752 Generating HDLC for residue 1905 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1906 Number of atoms it contains 3 Atoms: 5753 5754 5755 Generating HDLC for residue 1906 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1907 Number of atoms it contains 3 Atoms: 5756 5757 5758 Generating HDLC for residue 1907 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1908 Number of atoms it contains 3 Atoms: 5759 5760 5761 Generating HDLC for residue 1908 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1909 Number of atoms it contains 3 Atoms: 5762 5763 5764 Generating HDLC for residue 1909 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1910 Number of atoms it contains 3 Atoms: 5765 5766 5767 Generating HDLC for residue 1910 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1911 Number of atoms it contains 3 Atoms: 5768 5769 5770 Generating HDLC for residue 1911 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1912 Number of atoms it contains 3 Atoms: 5771 5772 5773 Generating HDLC for residue 1912 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1913 Number of atoms it contains 3 Atoms: 5774 5775 5776 Generating HDLC for residue 1913 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1914 Number of atoms it contains 3 Atoms: 5777 5778 5779 Generating HDLC for residue 1914 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1915 Number of atoms it contains 3 Atoms: 5780 5781 5782 Generating HDLC for residue 1915 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1916 Number of atoms it contains 3 Atoms: 5783 5784 5785 Generating HDLC for residue 1916 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1917 Number of atoms it contains 3 Atoms: 5786 5787 5788 Generating HDLC for residue 1917 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1918 Number of atoms it contains 3 Atoms: 5789 5790 5791 Generating HDLC for residue 1918 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1919 Number of atoms it contains 3 Atoms: 5792 5793 5794 Generating HDLC for residue 1919 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1920 Number of atoms it contains 3 Atoms: 5795 5796 5797 Generating HDLC for residue 1920 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1921 Number of atoms it contains 3 Atoms: 5798 5799 5800 Generating HDLC for residue 1921 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1922 Number of atoms it contains 3 Atoms: 5801 5802 5803 Generating HDLC for residue 1922 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1923 Number of atoms it contains 3 Atoms: 5804 5805 5806 Generating HDLC for residue 1923 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1924 Number of atoms it contains 3 Atoms: 5807 5808 5809 Generating HDLC for residue 1924 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1925 Number of atoms it contains 3 Atoms: 5810 5811 5812 Generating HDLC for residue 1925 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1926 Number of atoms it contains 3 Atoms: 5813 5814 5815 Generating HDLC for residue 1926 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1927 Number of atoms it contains 3 Atoms: 5816 5817 5818 Generating HDLC for residue 1927 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1928 Number of atoms it contains 3 Atoms: 5819 5820 5821 Generating HDLC for residue 1928 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1929 Number of atoms it contains 3 Atoms: 5822 5823 5824 Generating HDLC for residue 1929 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1930 Number of atoms it contains 3 Atoms: 5825 5826 5827 Generating HDLC for residue 1930 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1931 Number of atoms it contains 3 Atoms: 5828 5829 5830 Generating HDLC for residue 1931 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1932 Number of atoms it contains 3 Atoms: 5831 5832 5833 Generating HDLC for residue 1932 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1933 Number of atoms it contains 3 Atoms: 5834 5835 5836 Generating HDLC for residue 1933 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1934 Number of atoms it contains 3 Atoms: 5837 5838 5839 Generating HDLC for residue 1934 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1935 Number of atoms it contains 3 Atoms: 5840 5841 5842 Generating HDLC for residue 1935 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1936 Number of atoms it contains 3 Atoms: 5843 5844 5845 Generating HDLC for residue 1936 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1937 Number of atoms it contains 3 Atoms: 5846 5847 5848 Generating HDLC for residue 1937 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1938 Number of atoms it contains 3 Atoms: 5849 5850 5851 Generating HDLC for residue 1938 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1939 Number of atoms it contains 3 Atoms: 5852 5853 5854 Generating HDLC for residue 1939 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1940 Number of atoms it contains 3 Atoms: 5855 5856 5857 Generating HDLC for residue 1940 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1941 Number of atoms it contains 3 Atoms: 5858 5859 5860 Generating HDLC for residue 1941 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1942 Number of atoms it contains 3 Atoms: 5861 5862 5863 Generating HDLC for residue 1942 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1943 Number of atoms it contains 3 Atoms: 5864 5865 5866 Generating HDLC for residue 1943 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1944 Number of atoms it contains 3 Atoms: 5867 5868 5869 Generating HDLC for residue 1944 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1945 Number of atoms it contains 3 Atoms: 5870 5871 5872 Generating HDLC for residue 1945 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1946 Number of atoms it contains 3 Atoms: 5873 5874 5875 Generating HDLC for residue 1946 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1947 Number of atoms it contains 3 Atoms: 5876 5877 5878 Generating HDLC for residue 1947 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1948 Number of atoms it contains 3 Atoms: 5879 5880 5881 Generating HDLC for residue 1948 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1949 Number of atoms it contains 3 Atoms: 5882 5883 5884 Generating HDLC for residue 1949 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1950 Number of atoms it contains 3 Atoms: 5885 5886 5887 Generating HDLC for residue 1950 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1951 Number of atoms it contains 3 Atoms: 5888 5889 5890 Generating HDLC for residue 1951 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1952 Number of atoms it contains 3 Atoms: 5891 5892 5893 Generating HDLC for residue 1952 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1953 Number of atoms it contains 3 Atoms: 5894 5895 5896 Generating HDLC for residue 1953 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1954 Number of atoms it contains 3 Atoms: 5897 5898 5899 Generating HDLC for residue 1954 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1955 Number of atoms it contains 3 Atoms: 5900 5901 5902 Generating HDLC for residue 1955 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1956 Number of atoms it contains 3 Atoms: 5903 5904 5905 Generating HDLC for residue 1956 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1957 Number of atoms it contains 3 Atoms: 5906 5907 5908 Generating HDLC for residue 1957 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1958 Number of atoms it contains 3 Atoms: 5909 5910 5911 Generating HDLC for residue 1958 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1959 Number of atoms it contains 3 Atoms: 5912 5913 5914 Generating HDLC for residue 1959 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1960 Number of atoms it contains 3 Atoms: 5915 5916 5917 Generating HDLC for residue 1960 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1961 Number of atoms it contains 3 Atoms: 5918 5919 5920 Generating HDLC for residue 1961 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1962 Number of atoms it contains 3 Atoms: 5921 5922 5923 Generating HDLC for residue 1962 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1963 Number of atoms it contains 3 Atoms: 5924 5925 5926 Generating HDLC for residue 1963 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1964 Number of atoms it contains 3 Atoms: 5927 5928 5929 Generating HDLC for residue 1964 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1965 Number of atoms it contains 3 Atoms: 5930 5931 5932 Generating HDLC for residue 1965 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1966 Number of atoms it contains 3 Atoms: 5933 5934 5935 Generating HDLC for residue 1966 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1967 Number of atoms it contains 3 Atoms: 5936 5937 5938 Generating HDLC for residue 1967 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1968 Number of atoms it contains 3 Atoms: 5939 5940 5941 Generating HDLC for residue 1968 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1969 Number of atoms it contains 3 Atoms: 5942 5943 5944 Generating HDLC for residue 1969 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1970 Number of atoms it contains 3 Atoms: 5945 5946 5947 Generating HDLC for residue 1970 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1971 Number of atoms it contains 3 Atoms: 5948 5949 5950 Generating HDLC for residue 1971 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1972 Number of atoms it contains 3 Atoms: 5951 5952 5953 Generating HDLC for residue 1972 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1973 Number of atoms it contains 3 Atoms: 5954 5955 5956 Generating HDLC for residue 1973 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1974 Number of atoms it contains 3 Atoms: 5957 5958 5959 Generating HDLC for residue 1974 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1975 Number of atoms it contains 3 Atoms: 5960 5961 5962 Generating HDLC for residue 1975 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1976 Number of atoms it contains 3 Atoms: 5963 5964 5965 Generating HDLC for residue 1976 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1977 Number of atoms it contains 3 Atoms: 5966 5967 5968 Generating HDLC for residue 1977 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1978 Number of atoms it contains 3 Atoms: 5969 5970 5971 Generating HDLC for residue 1978 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1979 Number of atoms it contains 3 Atoms: 5972 5973 5974 Generating HDLC for residue 1979 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1980 Number of atoms it contains 3 Atoms: 5975 5976 5977 Generating HDLC for residue 1980 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1981 Number of atoms it contains 3 Atoms: 5978 5979 5980 Generating HDLC for residue 1981 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1982 Number of atoms it contains 3 Atoms: 5981 5982 5983 Generating HDLC for residue 1982 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1983 Number of atoms it contains 3 Atoms: 5984 5985 5986 Generating HDLC for residue 1983 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1984 Number of atoms it contains 3 Atoms: 5987 5988 5989 Generating HDLC for residue 1984 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1985 Number of atoms it contains 3 Atoms: 5990 5991 5992 Generating HDLC for residue 1985 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1986 Number of atoms it contains 3 Atoms: 5993 5994 5995 Generating HDLC for residue 1986 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1987 Number of atoms it contains 3 Atoms: 5996 5997 5998 Generating HDLC for residue 1987 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1988 Number of atoms it contains 3 Atoms: 5999 6000 6001 Generating HDLC for residue 1988 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1989 Number of atoms it contains 3 Atoms: 6002 6003 6004 Generating HDLC for residue 1989 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1990 Number of atoms it contains 3 Atoms: 6005 6006 6007 Generating HDLC for residue 1990 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1991 Number of atoms it contains 3 Atoms: 6008 6009 6010 Generating HDLC for residue 1991 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1992 Number of atoms it contains 3 Atoms: 6011 6012 6013 Generating HDLC for residue 1992 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1993 Number of atoms it contains 3 Atoms: 6014 6015 6016 Generating HDLC for residue 1993 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1994 Number of atoms it contains 3 Atoms: 6017 6018 6019 Generating HDLC for residue 1994 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1995 Number of atoms it contains 3 Atoms: 6020 6021 6022 Generating HDLC for residue 1995 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1996 Number of atoms it contains 3 Atoms: 6023 6024 6025 Generating HDLC for residue 1996 The system has 9 degrees of freedom, and 9 non-zero eigenvalues Located a new residue for HDLC Residue number is 1997 Number of atoms it contains 3 Atoms: 6026 6027 6028 Generating HDLC for residue 1997 The system has 9 degrees of freedom, and 9 non-zero eigenvalues call dlf_formstep_init... needhessian = F DL-FIND Report: =============== Optimisation algorithm: L-BFGS Number of steps in L-BFGS memory ............... 50 Trust radius based on energy Maximum step length ............................ 5.000E-01 Coordinate system: Hybrid delocalised internal coordinates (HDLC) Number of atoms ................................ 6028 Number of input geometries ..................... 2 Variables to be optimised ...................... 18082 Restart information is written every ........... 10 steps This run has not been restarted. Maximum number of steps ........................ 2000 Maximum number of energy evaluations ........... 100000 Analyzing structure... Found 6028 atoms, 4034 bonds Building HDLC residues... Found 1997 HDLC residues done. DFTD Energy: -0.2236699 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 1.49e-14 <<< 1 0.3128663129 -756.9696378347 -756.9696378347 0.84 ------------------------------------------------------------------------ FINAL ENERGY: -756.9696378347 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.6241174292 DISPERSION CONTRIBUTION TO ENERGY: -0.2236698651 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.140801, -0.017361, 0.485520} ANGS QM DIPOLE MOMENT: {23.505022, 5.352860, 2.491166} (|D| = 24.235204) DEBYE MM DIPOLE MOMENT: {6.443645, 27.890897, -23.419532} (|D| = 36.985094) DEBYE TOT DIPOLE MOMENT: {29.948668, 33.243756, -20.928366} (|D| = 49.397030) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.0417419612 -761.0417419612 0.1347868180 2.28 2 -761.1780843985 -0.1363424373 0.0737426584 2.14 3 -761.2010689276 -0.0229845291 0.0548394325 2.13 4 -761.2093199711 -0.0082510436 0.0333214767 2.13 5 -761.2124090331 -0.0030890619 0.0190625649 2.09 6 -761.2136671166 -0.0012580835 0.0108781343 2.06 7 -761.2140977058 -0.0004305892 0.0047914898 2.02 8 -761.2142019379 -0.0001042322 0.0030627709 1.95 9 -761.2142307205 -0.0000287826 0.0022112515 1.91 10 -761.2142442802 -0.0000135597 0.0011517296 1.87 11 -761.2142485238 -0.0000042436 0.0005884617 1.83 12 -761.2142501120 -0.0000015883 0.0003704322 1.77 13 -761.2142505880 -0.0000004759 0.0002909494 1.70 14 -761.2142509085 -0.0000003205 0.0002685254 1.65 15 -761.2142511434 -0.0000002348 0.0001929455 1.62 16 -761.2142512871 -0.0000001438 0.0001545289 1.59 17 -761.2142513536 -0.0000000664 0.0000990532 1.56 18 -761.2142513891 -0.0000000355 0.0000898431 1.57 19 -761.2142514177 -0.0000000285 0.0000382507 1.57 20 -761.2142514234 -0.0000000058 0.0000527612 1.50 21 -761.2142514361 -0.0000000127 0.0000218862 2.33 22 -761.2142514375 -0.0000000014 0.0000237365 1.46 23 -761.2142514403 -0.0000000028 0.0000134983 1.44 24 -761.2142514423 -0.0000000020 0.0000070344 1.43 25 -761.2142514429 -0.0000000006 0.0000043070 1.36 26 -761.2142514433 -0.0000000004 0.0000042310 1.37 27 -761.2142514435 -0.0000000001 0.0000027543 1.28 28 -761.2142514435 -0.0000000000 0.0000020866 1.27 29 -761.2142514435 -0.0000000000 0.0000013167 1.24 30 -761.2142514434 0.0000000000 0.0000011904 1.21 31 -761.2142514435 -0.0000000000 0.0000006770 1.16 Canonicalizing Orbitals... State Averaged Energy: -761.2142514434 Singlet state 1 energy: -761.27978823823969 Singlet state 1 weight: 0.33333333333333 0.97466531414523 X56 X57 -0.15288162589091 X56 X58 -0.11865614682547 X57 X58 -0.07569981626159 X56 A57 B58 -0.07569981626159 X56 B57 A58 -0.02303943381965 A56 X57 B58 -0.02303943381965 B56 X57 A58 Singlet state 2 energy: -761.21003950538352 Singlet state 2 weight: 0.33333333333333 0.63545239389036 X56 A57 B58 0.63545239389036 X56 B57 A58 0.21997565758598 X56 X58 0.19648232193118 A56 B57 X58 0.19648232193118 B56 A57 X58 0.14496468166928 A56 X57 B58 0.14496468166928 B56 X57 A58 0.12661051610771 X56 X57 -0.09349264116860 X57 X58 Singlet state 3 energy: -761.15292658657108 Singlet state 3 weight: 0.33333333333333 -0.66526659682486 X56 X58 -0.41179351266239 A56 X57 B58 -0.41179351266239 B56 X57 A58 0.23800458438445 X57 X58 0.22686173707659 A56 B57 X58 0.22686173707659 B56 A57 X58 0.16360802321197 X56 A57 B58 0.16360802321197 X56 B57 A58 -0.07182417978592 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.27978824 2 singlet -761.21003951 0.06974873 1.89795927 653.25016390 3 singlet -761.15292659 0.12686165 3.45208061 359.15795334 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 17.1994 2.8542 2.9146 17.6765 2 17.3237 2.7930 3.4613 17.8856 3 20.5239 4.9847 3.5921 21.4238 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -3.2350 -1.3115 0.4718 3.5225 0.5770 1 -> 3 -1.7243 -0.1603 0.8644 1.9355 0.3168 2 -> 3 1.2395 0.2980 -0.5241 1.3784 0.0723 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5635 -0.5637 -0.5626 H 0.2130 0.2114 0.2147 C -0.3263 -0.3265 -0.3267 H 0.2467 0.2467 0.2467 H 0.1963 0.1960 0.1959 C 0.5985 0.5967 0.6699 N -0.7395 -0.7039 -0.7355 N -0.6992 -0.7009 -0.7017 C 0.7630 0.6823 0.7831 O -0.8976 -0.9031 -0.8536 C 0.0084 0.1439 0.2482 C -0.2095 -0.3032 -0.6118 H 0.2142 0.2173 0.2187 C -0.0480 0.0242 0.1615 C -0.1327 -0.1781 -0.2592 H 0.2347 0.2341 0.2341 C -0.2021 -0.2361 -0.3211 H 0.2253 0.2251 0.2253 C -0.3168 -0.3004 -0.2443 H 0.2374 0.2374 0.2375 C -0.3812 -0.3577 -0.3222 H 0.2202 0.2202 0.2203 C 0.5941 0.5663 0.4974 O -0.8830 -0.8762 -0.8654 H 0.2239 0.2239 0.2239 H 0.2224 0.2228 0.2256 H 0.2013 0.2012 0.2013 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.2660 0.1149 -0.0292 0.2913 0.8109 1 -> 3 0.2248 0.0105 -0.1222 0.2561 0.3446 2 -> 3 -0.1288 -0.0359 0.0368 0.1387 0.2247 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.1037 -0.3773 0.3395 0.5181 -0.3683 1 -> 3 0.1912 -0.4390 0.2553 0.5426 0.0566 2 -> 3 -0.0747 0.2103 -0.1585 0.2737 -0.0659 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 1.9278 -0.7755 0.0641 5.7463 0.9372 -0.8130 6.2355 1 -> 3 4.3490 -2.8210 -1.3758 13.5185 0.9105 -0.0140 14.5720 2 -> 3 -1.9541 1.3553 0.5911 -6.8376 -0.2909 0.2543 7.2737 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0517684538 1.45 2 0.0163145549 1.41 3 0.0088479420 1.35 4 0.0038964481 1.35 5 0.0021464824 1.22 6 0.0007530182 1.19 7 0.0003194444 1.12 8 0.0001147005 1.06 9 0.0000391208 1.00 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 103.69 sec ---------------------------- Energy calculation finished, energy: -7.612100395E+02 Converting Cartesians to HDLC Testing convergence in cycle 1 Max grad 1.8502E-01 Target: 4.5000E-04 converged? no RMS grad 4.0275E-03 Target: 3.0000E-04 converged? no Predicted step length 2.0000E-02 Trust radius 1.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 1 is 1.463e-03 DFTD Energy: -0.2237147 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 1.99e-03 <<< >>> Purifying P... IDMP = 7.16e-06 <<< >>> Purifying P... IDMP = 1.80e-10 <<< >>> Purifying P... IDMP = 1.55e-15 <<< 1 0.3129455493 -756.9788408106 -756.9788408106 0.84 ------------------------------------------------------------------------ FINAL ENERGY: -756.9788408106 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.6333204050 DISPERSION CONTRIBUTION TO ENERGY: -0.2237146973 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.140802, -0.017361, 0.485519} ANGS QM DIPOLE MOMENT: {23.478456, 5.364171, 2.515030} (|D| = 24.214409) DEBYE MM DIPOLE MOMENT: {6.451500, 27.880650, -23.430918} (|D| = 36.985949) DEBYE TOT DIPOLE MOMENT: {29.929956, 33.244821, -20.915889} (|D| = 49.381118) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.2246041926 -761.2246041926 0.0024972419 2.31 2 -761.2246155142 -0.0000113217 0.0005732596 1.61 3 -761.2246164908 -0.0000009765 0.0001890080 1.54 4 -761.2246166664 -0.0000001756 0.0000763050 1.49 5 -761.2246167035 -0.0000000371 0.0000545889 1.45 6 -761.2246167176 -0.0000000141 0.0000209140 1.42 7 -761.2246167250 -0.0000000074 0.0000138163 1.40 8 -761.2246167285 -0.0000000034 0.0000078049 1.38 9 -761.2246167296 -0.0000000011 0.0000049660 1.31 10 -761.2246167302 -0.0000000006 0.0000027036 1.30 11 -761.2246167305 -0.0000000003 0.0000017811 1.25 12 -761.2246167306 -0.0000000001 0.0000011296 1.18 13 -761.2246167307 -0.0000000001 0.0000007106 1.09 Canonicalizing Orbitals... State Averaged Energy: -761.2246167304 Singlet state 1 energy: -761.29021510882831 Singlet state 1 weight: 0.33333333333333 0.97472550201857 X56 X57 -0.15254019641082 X56 X58 -0.11869024949120 X57 X58 -0.07565928810517 X56 A57 B58 -0.07565928810517 X56 B57 A58 -0.02290661196987 A56 X57 B58 -0.02290661196987 B56 X57 A58 Singlet state 2 energy: -761.22044474685879 Singlet state 2 weight: 0.33333333333333 0.63558463336107 X56 A57 B58 0.63558463336107 X56 B57 A58 0.21968933160566 X56 X58 0.19627719540974 A56 B57 X58 0.19627719540974 B56 A57 X58 0.14506264891598 A56 X57 B58 0.14506264891598 B56 X57 A58 0.12637926643554 X56 X57 -0.09323844254141 X57 X58 Singlet state 3 energy: -761.16319033558489 Singlet state 3 weight: 0.33333333333333 -0.66533888473943 X56 X58 -0.41172144539913 A56 X57 B58 -0.41172144539913 B56 X57 A58 0.23797175678920 X57 X58 0.22708767027244 A56 B57 X58 0.22708767027244 B56 A57 X58 0.16340177741632 X56 A57 B58 0.16340177741632 X56 B57 A58 -0.07160036673163 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.29021511 2 singlet -761.22044475 0.06977036 1.89854783 653.04765353 3 singlet -761.16319034 0.12702477 3.45651937 358.69673298 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 17.1513 2.8501 2.9405 17.6334 2 17.3063 2.8007 3.4822 17.8739 3 20.4966 4.9828 3.6067 21.3997 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -3.2319 -1.3109 0.4711 3.5193 0.5761 1 -> 3 -1.7213 -0.1598 0.8631 1.9322 0.3161 2 -> 3 1.2394 0.2973 -0.5250 1.3785 0.0725 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5635 -0.5637 -0.5626 H 0.2130 0.2114 0.2147 C -0.3263 -0.3264 -0.3267 H 0.2467 0.2467 0.2467 H 0.1963 0.1960 0.1959 C 0.5983 0.5968 0.6699 N -0.7395 -0.7039 -0.7356 N -0.6992 -0.7009 -0.7017 C 0.7628 0.6823 0.7830 O -0.8977 -0.9030 -0.8536 C 0.0079 0.1444 0.2481 C -0.2092 -0.3039 -0.6118 H 0.2141 0.2173 0.2186 C -0.0483 0.0238 0.1612 C -0.1324 -0.1780 -0.2591 H 0.2347 0.2341 0.2340 C -0.2022 -0.2362 -0.3207 H 0.2252 0.2250 0.2251 C -0.3173 -0.3011 -0.2454 H 0.2371 0.2371 0.2372 C -0.3816 -0.3582 -0.3227 H 0.2202 0.2202 0.2203 C 0.5948 0.5670 0.4987 O -0.8813 -0.8748 -0.8644 H 0.2239 0.2239 0.2239 H 0.2224 0.2228 0.2256 H 0.2012 0.2012 0.2012 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.2660 0.1149 -0.0292 0.2913 0.8107 1 -> 3 0.2248 0.0105 -0.1222 0.2561 0.3443 2 -> 3 -0.1291 -0.0359 0.0370 0.1390 0.2249 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.1035 -0.3770 0.3392 0.5176 -0.3684 1 -> 3 0.1910 -0.4391 0.2550 0.5425 0.0566 2 -> 3 -0.0749 0.2106 -0.1586 0.2741 -0.0659 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 1.9180 -0.7665 0.0660 5.7149 0.9333 -0.8163 6.2023 1 -> 3 4.3400 -2.8057 -1.3718 13.4744 0.9103 -0.0180 14.5251 2 -> 3 -1.9520 1.3534 0.5915 -6.8304 -0.2898 0.2558 7.2661 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0517596606 1.43 2 0.0162692566 1.42 3 0.0087999009 1.35 4 0.0038585121 1.30 5 0.0021244771 1.25 6 0.0007462320 1.22 7 0.0003167658 1.14 8 0.0001137694 1.08 9 0.0000388409 1.02 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 70.13 sec ---------------------------- Energy calculation finished, energy: -7.612204447E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 2 Energy 1.0405E-02 Target: 1.0000E-06 converged? no Max step 6.8325E-03 Target: 1.8000E-03 converged? no RMS step 1.4873E-04 Target: 1.2000E-03 converged? yes Max grad 1.7011E-01 Target: 4.5000E-04 converged? no RMS grad 3.7150E-03 Target: 3.0000E-04 converged? no Predicted step length 2.4563E-01 Trust radius 2.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 2 is 1.451e-02 DFTD Energy: -0.2241474 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 2.02e-02 <<< >>> Purifying P... IDMP = 8.76e-04 <<< >>> Purifying P... IDMP = 2.43e-06 <<< >>> Purifying P... IDMP = 2.42e-11 <<< >>> Purifying P... IDMP = 9.99e-16 <<< 1 0.3146308615 -757.0351504695 -757.0351504695 0.83 ------------------------------------------------------------------------ FINAL ENERGY: -757.0351504695 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.6896300640 DISPERSION CONTRIBUTION TO ENERGY: -0.2241474185 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.140810, -0.017364, 0.485516} ANGS QM DIPOLE MOMENT: {23.234543, 5.488568, 2.726620} (|D| = 24.029208) DEBYE MM DIPOLE MOMENT: {6.545346, 27.765887, -23.559039} (|D| = 36.997491) DEBYE TOT DIPOLE MOMENT: {29.779889, 33.254455, -20.832419} (|D| = 49.261448) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.2916666269 -761.2916666269 0.0215765643 2.34 2 -761.2926607630 -0.0009941361 0.0053307384 1.87 3 -761.2927411363 -0.0000803732 0.0016458625 1.76 4 -761.2927548083 -0.0000136720 0.0006920438 1.71 5 -761.2927576041 -0.0000027958 0.0004694705 1.65 6 -761.2927585586 -0.0000009545 0.0001760518 1.60 7 -761.2927590933 -0.0000005347 0.0001107744 1.59 8 -761.2927593072 -0.0000002139 0.0000624721 1.56 9 -761.2927593656 -0.0000000584 0.0000395910 1.49 10 -761.2927593963 -0.0000000307 0.0000210862 1.47 11 -761.2927594077 -0.0000000115 0.0000138970 1.43 12 -761.2927594111 -0.0000000034 0.0000086217 1.37 13 -761.2927594121 -0.0000000010 0.0000056525 1.30 14 -761.2927594126 -0.0000000005 0.0000031825 1.24 15 -761.2927594128 -0.0000000002 0.0000013605 1.21 16 -761.2927594129 -0.0000000001 0.0000004747 1.13 Canonicalizing Orbitals... State Averaged Energy: -761.2927594122 Singlet state 1 energy: -761.35890776831468 Singlet state 1 weight: 0.33333333333333 0.97520038751097 X56 X57 -0.14968249838501 X56 X58 -0.11875120765332 X57 X58 -0.07566374071531 X56 A57 B58 -0.07566374071531 X56 B57 A58 -0.02168090941306 A56 X57 B58 -0.02168090941306 B56 X57 A58 Singlet state 2 energy: -761.28898183768683 Singlet state 2 weight: 0.33333333333333 0.63666497475370 X56 A57 B58 0.63666497475370 X56 B57 A58 0.21830692209153 X56 X58 0.19371215164497 A56 B57 X58 0.19371215164497 B56 A57 X58 0.14595883011723 A56 X57 B58 0.14595883011723 B56 X57 A58 0.12502686400260 X56 X57 -0.09148243175666 X57 X58 Singlet state 3 energy: -761.23038863060469 Singlet state 3 weight: 0.33333333333333 -0.66537375217491 X56 X58 -0.41087674559874 A56 X57 B58 -0.41087674559874 B56 X57 A58 0.23717332201190 X57 X58 0.23023683618989 A56 B57 X58 0.23023683618989 B56 A57 X58 0.16208158491663 X56 A57 B58 0.16208158491663 X56 B57 A58 -0.06948599340343 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.35890777 2 singlet -761.28898184 0.06992593 1.90278107 651.59477694 3 singlet -761.23038863 0.12851914 3.49718309 354.52596385 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 16.7450 2.8302 3.1637 17.2747 2 17.1537 2.8752 3.6618 17.7743 3 20.2782 4.9733 3.7184 21.2077 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -3.2017 -1.3052 0.4657 3.4887 0.5674 1 -> 3 -1.6981 -0.1570 0.8535 1.9070 0.3116 2 -> 3 1.2357 0.2892 -0.5335 1.3767 0.0740 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5633 -0.5635 -0.5625 H 0.2128 0.2113 0.2146 C -0.3262 -0.3263 -0.3266 H 0.2466 0.2466 0.2466 H 0.1961 0.1959 0.1958 C 0.5965 0.5980 0.6697 N -0.7397 -0.7043 -0.7361 N -0.6992 -0.7009 -0.7016 C 0.7609 0.6829 0.7829 O -0.8985 -0.9020 -0.8534 C 0.0030 0.1490 0.2473 C -0.2073 -0.3102 -0.6111 H 0.2136 0.2169 0.2182 C -0.0509 0.0198 0.1580 C -0.1289 -0.1768 -0.2593 H 0.2347 0.2341 0.2341 C -0.2030 -0.2367 -0.3166 H 0.2239 0.2237 0.2239 C -0.3213 -0.3073 -0.2560 H 0.2341 0.2341 0.2341 C -0.3844 -0.3621 -0.3260 H 0.2203 0.2203 0.2204 C 0.5995 0.5720 0.5078 O -0.8661 -0.8618 -0.8541 H 0.2236 0.2237 0.2236 H 0.2221 0.2227 0.2254 H 0.2011 0.2010 0.2011 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.2656 0.1151 -0.0293 0.2909 0.8068 1 -> 3 0.2258 0.0104 -0.1231 0.2574 0.3436 2 -> 3 -0.1310 -0.0359 0.0384 0.1412 0.2269 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.1020 -0.3735 0.3356 0.5124 -0.3679 1 -> 3 0.1899 -0.4406 0.2523 0.5421 0.0564 2 -> 3 -0.0759 0.2138 -0.1591 0.2771 -0.0656 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 1.8228 -0.6965 0.0795 5.4311 0.8934 -0.8417 5.9006 1 -> 3 4.2668 -2.6877 -1.3416 13.1064 0.9107 -0.0506 14.1364 2 -> 3 -1.9302 1.3438 0.5977 -6.7596 -0.2784 0.2665 7.1923 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0516274125 1.42 2 0.0158592824 1.38 3 0.0083804954 1.31 4 0.0035485576 1.29 5 0.0019466524 1.24 6 0.0006913921 1.21 7 0.0002954347 1.14 8 0.0001066075 1.08 9 0.0000366007 1.02 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 76.19 sec ---------------------------- Energy calculation finished, energy: -7.612889818E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 3 Energy 6.8537E-02 Target: 1.0000E-06 converged? no Max step 6.4944E-02 Target: 1.8000E-03 converged? no RMS step 1.4873E-03 Target: 1.2000E-03 converged? no Max grad 7.1978E-02 Target: 4.5000E-04 converged? no RMS grad 1.6510E-03 Target: 3.0000E-04 converged? no Predicted step length 1.8376E-01 Trust radius 4.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 3 is 1.293e-02 DFTD Energy: -0.2244874 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 3.33e-02 <<< >>> Purifying P... IDMP = 2.44e-03 <<< >>> Purifying P... IDMP = 1.83e-05 <<< >>> Purifying P... IDMP = 1.30e-09 <<< >>> Purifying P... IDMP = 1.33e-15 <<< 1 0.3143521503 -757.0549104052 -757.0549104052 0.84 ------------------------------------------------------------------------ FINAL ENERGY: -757.0549104052 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.7093899996 DISPERSION CONTRIBUTION TO ENERGY: -0.2244873827 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.140817, -0.017368, 0.485517} ANGS QM DIPOLE MOMENT: {23.078186, 5.622133, 2.853289} (|D| = 23.923886) DEBYE MM DIPOLE MOMENT: {6.646338, 27.657182, -23.698463} (|D| = 37.023109) DEBYE TOT DIPOLE MOMENT: {29.724525, 33.279314, -20.845173} (|D| = 49.250191) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3208410236 -761.3208410236 0.0098767885 2.33 2 -761.3213929940 -0.0005519704 0.0028629496 1.86 3 -761.3214372078 -0.0000442138 0.0010157480 1.76 4 -761.3214438314 -0.0000066237 0.0004038794 1.71 5 -761.3214448712 -0.0000010398 0.0002791084 1.63 6 -761.3214451747 -0.0000003034 0.0001168903 1.58 7 -761.3214453068 -0.0000001321 0.0000560998 1.55 8 -761.3214453456 -0.0000000388 0.0000247916 1.52 9 -761.3214453534 -0.0000000078 0.0000175362 1.43 10 -761.3214453570 -0.0000000036 0.0000107655 1.40 11 -761.3214453587 -0.0000000017 0.0000052619 1.37 12 -761.3214453594 -0.0000000006 0.0000025842 1.32 13 -761.3214453596 -0.0000000002 0.0000018152 1.33 14 -761.3214453597 -0.0000000001 0.0000012229 1.22 15 -761.3214453597 -0.0000000000 0.0000008240 1.10 Canonicalizing Orbitals... State Averaged Energy: -761.3214453594 Singlet state 1 energy: -761.38792207189647 Singlet state 1 weight: 0.33333333333333 0.97537128376967 X56 X57 -0.14826974699639 X56 X58 -0.11833612962722 X57 X58 -0.07646761385318 X56 A57 B58 -0.07646761385318 X56 B57 A58 -0.02081582309391 A56 X57 B58 -0.02081582309391 B56 X57 A58 Singlet state 2 energy: -761.31798843370598 Singlet state 2 weight: 0.33333333333333 0.63714542323222 X56 A57 B58 0.63714542323222 X56 B57 A58 0.21961683010692 X56 X58 0.19077429352285 A56 B57 X58 0.19077429352285 B56 A57 X58 0.14652077402968 A56 X57 B58 0.14652077402968 B56 X57 A58 0.12566172220034 X56 X57 -0.09133817511375 X57 X58 Singlet state 3 energy: -761.25842557265082 Singlet state 3 weight: 0.33333333333333 -0.66435027635241 X56 X58 -0.40995157981685 A56 X57 B58 -0.40995157981685 B56 X57 A58 0.23569846247653 X57 X58 0.23421995522936 A56 B57 X58 0.23421995522936 B56 A57 X58 0.16223024305656 X56 A57 B58 0.16223024305656 X56 B57 A58 -0.06789014014094 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.38792207 2 singlet -761.31798843 0.06993364 1.90299080 651.52296304 3 singlet -761.25842557 0.12949650 3.52377845 351.85021553 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 16.5611 2.8642 3.2822 17.1245 2 17.0852 2.9464 3.7571 17.7398 3 20.2133 4.9986 3.7493 21.1571 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -3.1786 -1.3014 0.4637 3.4659 0.5600 1 -> 3 -1.6915 -0.1603 0.8514 1.9005 0.3118 2 -> 3 1.2278 0.2828 -0.5391 1.3705 0.0746 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5633 -0.5634 -0.5624 H 0.2128 0.2113 0.2146 C -0.3262 -0.3264 -0.3266 H 0.2466 0.2466 0.2466 H 0.1962 0.1959 0.1958 C 0.5957 0.5987 0.6698 N -0.7399 -0.7045 -0.7364 N -0.6992 -0.7009 -0.7017 C 0.7600 0.6832 0.7832 O -0.8983 -0.9010 -0.8526 C -0.0000 0.1505 0.2465 C -0.2069 -0.3140 -0.6100 H 0.2136 0.2170 0.2182 C -0.0532 0.0169 0.1558 C -0.1255 -0.1756 -0.2610 H 0.2350 0.2344 0.2344 C -0.2034 -0.2362 -0.3131 H 0.2234 0.2232 0.2234 C -0.3231 -0.3102 -0.2618 H 0.2319 0.2319 0.2320 C -0.3846 -0.3628 -0.3261 H 0.2211 0.2212 0.2212 C 0.6012 0.5738 0.5105 O -0.8605 -0.8570 -0.8505 H 0.2236 0.2236 0.2236 H 0.2221 0.2227 0.2254 H 0.2011 0.2011 0.2011 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.2645 0.1151 -0.0293 0.2900 0.8016 1 -> 3 0.2274 0.0110 -0.1241 0.2593 0.3463 2 -> 3 -0.1322 -0.0360 0.0394 0.1425 0.2274 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.1009 -0.3701 0.3312 0.5068 -0.3666 1 -> 3 0.1889 -0.4422 0.2493 0.5417 0.0554 2 -> 3 -0.0764 0.2154 -0.1583 0.2780 -0.0653 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 1.7555 -0.6748 0.0813 5.2542 0.8615 -0.8508 5.7111 1 -> 3 4.2391 -2.6480 -1.3342 12.9244 0.9182 -0.0649 13.9517 2 -> 3 -1.9146 1.3526 0.6074 -6.7075 -0.2706 0.2672 7.1414 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0514303553 1.43 2 0.0155695044 1.39 3 0.0081131176 1.32 4 0.0033884333 1.28 5 0.0018611223 1.22 6 0.0006652566 1.19 7 0.0002860762 1.12 8 0.0001034489 1.06 9 0.0000355498 0.99 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 74.43 sec ---------------------------- Energy calculation finished, energy: -7.613179884E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 4 Energy 2.9007E-02 Target: 1.0000E-06 converged? no Max step 5.7363E-02 Target: 1.8000E-03 converged? no RMS step 1.3665E-03 Target: 1.2000E-03 converged? no Max grad 3.5488E-02 Target: 4.5000E-04 converged? no RMS grad 8.1617E-04 Target: 3.0000E-04 converged? no Predicted step length 2.4121E-01 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 4 is 1.639e-02 DFTD Energy: -0.2247788 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 4.46e-02 <<< >>> Purifying P... IDMP = 3.89e-03 <<< >>> Purifying P... IDMP = 4.62e-05 <<< >>> Purifying P... IDMP = 8.30e-09 <<< >>> Purifying P... IDMP = 9.99e-16 <<< 1 0.2894993078 -757.0685268169 -757.0685268169 0.84 ------------------------------------------------------------------------ FINAL ENERGY: -757.0685268169 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.7230064113 DISPERSION CONTRIBUTION TO ENERGY: -0.2247788004 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.140826, -0.017378, 0.485524} ANGS QM DIPOLE MOMENT: {23.009000, 5.818522, 2.885950} (|D| = 23.908115) DEBYE MM DIPOLE MOMENT: {6.772546, 27.559259, -23.902418} (|D| = 37.103986) DEBYE TOT DIPOLE MOMENT: {29.781546, 33.377781, -21.016468} (|D| = 49.423767) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3392656437 -761.3392656437 0.0112845640 2.34 2 -761.3399060769 -0.0006404331 0.0037443501 1.92 3 -761.3399618098 -0.0000557329 0.0009383983 1.83 4 -761.3399707840 -0.0000089742 0.0004601349 1.74 5 -761.3399721249 -0.0000013409 0.0002419486 1.66 6 -761.3399725479 -0.0000004230 0.0001384064 1.63 7 -761.3399727175 -0.0000001697 0.0000613082 1.59 8 -761.3399727777 -0.0000000602 0.0000361673 1.54 9 -761.3399727978 -0.0000000200 0.0000291046 1.47 10 -761.3399728116 -0.0000000138 0.0000198974 1.46 11 -761.3399728185 -0.0000000069 0.0000109830 1.44 12 -761.3399728204 -0.0000000019 0.0000055050 1.38 13 -761.3399728208 -0.0000000004 0.0000022485 1.33 14 -761.3399728208 -0.0000000000 0.0000011450 1.21 15 -761.3399728207 0.0000000000 0.0000005590 1.12 Canonicalizing Orbitals... State Averaged Energy: -761.3399728213 Singlet state 1 energy: -761.40654291125941 Singlet state 1 weight: 0.33333333333333 0.97517536085966 X56 X57 -0.14846187548815 X56 X58 -0.11720794522708 X57 X58 -0.07856001744311 X56 A57 B58 -0.07856001744311 X56 B57 A58 -0.02022720113369 A56 X57 B58 -0.02022720113369 B56 X57 A58 Singlet state 2 energy: -761.33680733591541 Singlet state 2 weight: 0.33333333333333 0.63692272618389 X56 A57 B58 0.63692272618389 X56 B57 A58 0.22457997213107 X56 X58 0.18678121444500 A56 B57 X58 0.18678121444500 B56 A57 X58 0.14679881549643 A56 X57 B58 0.14679881549643 B56 X57 A58 0.12909203394918 X56 X57 -0.09318656570575 X57 X58 Singlet state 3 energy: -761.27656821679193 Singlet state 3 weight: 0.33333333333333 -0.66184270685887 X56 X58 -0.40875682173161 A56 X57 B58 -0.40875682173161 B56 X57 A58 0.23988436485577 A56 B57 X58 0.23988436485577 B56 A57 X58 0.23294612455662 X57 X58 0.16433602644311 X56 A57 B58 0.16433602644311 X56 B57 A58 -0.06659113776457 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.40654291 2 singlet -761.33680734 0.06973558 1.89760124 653.37341730 3 singlet -761.27656822 0.12997469 3.53679080 350.55570899 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 16.6531 3.0021 3.2825 17.2370 2 17.1368 3.0549 3.7577 17.8079 3 20.3599 5.1072 3.6825 21.3112 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -3.1610 -1.3018 0.4652 3.4501 0.5534 1 -> 3 -1.7053 -0.1745 0.8582 1.9170 0.3184 2 -> 3 1.2130 0.2790 -0.5413 1.3573 0.0740 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5632 -0.5634 -0.5623 H 0.2131 0.2116 0.2150 C -0.3264 -0.3265 -0.3268 H 0.2467 0.2467 0.2467 H 0.1964 0.1961 0.1960 C 0.5961 0.5988 0.6705 N -0.7403 -0.7043 -0.7365 N -0.6993 -0.7010 -0.7017 C 0.7602 0.6831 0.7840 O -0.8970 -0.9000 -0.8511 C -0.0009 0.1486 0.2458 C -0.2082 -0.3152 -0.6080 H 0.2144 0.2177 0.2190 C -0.0558 0.0149 0.1544 C -0.1222 -0.1746 -0.2655 H 0.2358 0.2351 0.2351 C -0.2023 -0.2337 -0.3092 H 0.2241 0.2239 0.2240 C -0.3221 -0.3089 -0.2613 H 0.2314 0.2313 0.2314 C -0.3809 -0.3588 -0.3213 H 0.2233 0.2233 0.2233 C 0.6025 0.5751 0.5086 O -0.8726 -0.8680 -0.8612 H 0.2237 0.2237 0.2237 H 0.2223 0.2229 0.2257 H 0.2014 0.2014 0.2014 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.2626 0.1152 -0.0293 0.2882 0.7942 1 -> 3 0.2304 0.0128 -0.1256 0.2627 0.3540 2 -> 3 -0.1324 -0.0363 0.0401 0.1430 0.2263 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.1000 -0.3663 0.3239 0.4991 -0.3646 1 -> 3 0.1876 -0.4447 0.2441 0.5409 0.0529 2 -> 3 -0.0762 0.2153 -0.1549 0.2760 -0.0652 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 1.7218 -0.7071 0.0672 5.1839 0.8399 -0.8427 5.6354 1 -> 3 4.2796 -2.6987 -1.3577 12.9430 0.9469 -0.0594 13.9951 2 -> 3 -1.9151 1.3846 0.6248 -6.6736 -0.2726 0.2553 7.1170 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0510959555 1.43 2 0.0153308409 1.42 3 0.0079313337 1.34 4 0.0033550590 1.31 5 0.0018639306 1.26 6 0.0006687013 1.22 7 0.0002897055 1.15 8 0.0001044599 1.09 9 0.0000359171 1.02 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 75.15 sec ---------------------------- Energy calculation finished, energy: -7.613368073E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 5 Energy 1.8819E-02 Target: 1.0000E-06 converged? no Max step 7.2307E-02 Target: 1.8000E-03 converged? no RMS step 1.7938E-03 Target: 1.2000E-03 converged? no Max grad 1.9809E-02 Target: 4.5000E-04 converged? no RMS grad 4.3540E-04 Target: 3.0000E-04 converged? no Predicted step length 3.2908E-01 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 5 is 2.254e-02 DFTD Energy: -0.2248721 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 5.01e-02 <<< >>> Purifying P... IDMP = 4.19e-03 <<< >>> Purifying P... IDMP = 5.18e-05 <<< >>> Purifying P... IDMP = 1.05e-08 <<< >>> Purifying P... IDMP = 1.22e-15 <<< 1 0.3137746929 -757.0823744810 -757.0823744810 0.89 ------------------------------------------------------------------------ FINAL ENERGY: -757.0823744810 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.7368540754 DISPERSION CONTRIBUTION TO ENERGY: -0.2248721013 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.140840, -0.017403, 0.485542} ANGS QM DIPOLE MOMENT: {22.943454, 6.042759, 2.792544} (|D| = 23.889649) DEBYE MM DIPOLE MOMENT: {6.882828, 27.571789, -24.167459} (|D| = 37.304731) DEBYE TOT DIPOLE MOMENT: {29.826282, 33.614547, -21.374915} (|D| = 49.763761) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3525087484 -761.3525087484 0.0171970606 2.32 2 -761.3534546927 -0.0009459443 0.0055765716 1.92 3 -761.3535443466 -0.0000896539 0.0015972598 1.81 4 -761.3535593381 -0.0000149915 0.0005609919 1.76 5 -761.3535614047 -0.0000020666 0.0002719680 1.67 6 -761.3535621958 -0.0000007910 0.0001471646 1.63 7 -761.3535626091 -0.0000004133 0.0001074634 1.60 8 -761.3535628600 -0.0000002510 0.0000843067 1.57 9 -761.3535629913 -0.0000001313 0.0000573444 1.56 10 -761.3535630660 -0.0000000747 0.0000313897 1.54 11 -761.3535630837 -0.0000000177 0.0000161926 1.50 12 -761.3535630869 -0.0000000031 0.0000096250 1.46 13 -761.3535630881 -0.0000000013 0.0000049340 1.33 14 -761.3535630885 -0.0000000004 0.0000020738 1.29 15 -761.3535630886 -0.0000000001 0.0000007933 1.19 Canonicalizing Orbitals... State Averaged Energy: -761.3535630892 Singlet state 1 energy: -761.42013173181329 Singlet state 1 weight: 0.33333333333333 0.97489196949449 X56 X57 -0.14925649838180 X56 X58 -0.11575378618589 X57 X58 -0.08075279979208 X56 A57 B58 -0.08075279979208 X56 B57 A58 Singlet state 2 energy: -761.35060947085867 Singlet state 2 weight: 0.33333333333333 0.63637055933999 X56 A57 B58 0.63637055933999 X56 B57 A58 0.23031464577390 X56 X58 0.18276442569902 A56 B57 X58 0.18276442569902 B56 A57 X58 0.14731721702363 A56 X57 B58 0.14731721702363 B56 X57 A58 0.13301851205560 X56 X57 -0.09547704613060 X57 X58 Singlet state 3 energy: -761.28994806482297 Singlet state 3 weight: 0.33333333333333 -0.65857769118882 X56 X58 -0.40809963160172 A56 X57 B58 -0.40809963160172 B56 X57 A58 0.24512635750714 A56 B57 X58 0.24512635750714 B56 A57 X58 0.22958011501134 X57 X58 0.16732965805341 X56 A57 B58 0.16732965805341 X56 B57 A58 -0.06561619933272 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.42013173 2 singlet -761.35060947 0.06952226 1.89179666 655.37815578 3 singlet -761.28994806 0.13018367 3.54247723 349.99299239 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 16.8104 3.1767 3.1946 17.4036 2 17.2067 3.1870 3.6885 17.8839 3 20.5416 5.2836 3.5814 21.5105 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -3.1478 -1.3128 0.4667 3.4423 0.5492 1 -> 3 -1.7271 -0.1992 0.8679 1.9431 0.3277 2 -> 3 1.1939 0.2826 -0.5381 1.3397 0.0726 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5631 -0.5633 -0.5622 H 0.2136 0.2121 0.2155 C -0.3267 -0.3268 -0.3270 H 0.2470 0.2470 0.2470 H 0.1967 0.1965 0.1964 C 0.5968 0.5988 0.6711 N -0.7408 -0.7039 -0.7366 N -0.6992 -0.7008 -0.7016 C 0.7609 0.6828 0.7851 O -0.8962 -0.8998 -0.8502 C 0.0001 0.1464 0.2451 C -0.2104 -0.3154 -0.6047 H 0.2155 0.2188 0.2201 C -0.0579 0.0133 0.1522 C -0.1207 -0.1746 -0.2689 H 0.2366 0.2359 0.2359 C -0.1982 -0.2287 -0.3060 H 0.2263 0.2261 0.2262 C -0.3220 -0.3076 -0.2575 H 0.2319 0.2319 0.2319 C -0.3779 -0.3551 -0.3173 H 0.2239 0.2238 0.2239 C 0.6035 0.5759 0.5046 O -0.8880 -0.8821 -0.8747 H 0.2239 0.2240 0.2239 H 0.2227 0.2233 0.2260 H 0.2018 0.2017 0.2018 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.2603 0.1160 -0.0291 0.2865 0.7869 1 -> 3 0.2335 0.0160 -0.1270 0.2663 0.3630 2 -> 3 -0.1317 -0.0369 0.0403 0.1426 0.2235 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.1008 -0.3642 0.3147 0.4918 -0.3617 1 -> 3 0.1873 -0.4495 0.2362 0.5412 0.0505 2 -> 3 -0.0761 0.2149 -0.1494 0.2725 -0.0646 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 1.7279 -0.7451 0.0546 5.1705 0.8431 -0.8253 5.6276 1 -> 3 4.3798 -2.7863 -1.3957 13.0395 1.0153 -0.0338 14.1405 2 -> 3 -1.9512 1.4099 0.6405 -6.6463 -0.3024 0.2350 7.1081 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0508367917 1.43 2 0.0151621322 1.39 3 0.0078223739 1.32 4 0.0033929638 1.27 5 0.0019109322 1.22 6 0.0006873141 1.18 7 0.0003003626 1.12 8 0.0001085639 1.06 9 0.0000378703 1.00 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 75.63 sec ---------------------------- Energy calculation finished, energy: -7.613506095E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 6 Energy 1.3802E-02 Target: 1.0000E-06 converged? no Max step 1.1135E-01 Target: 1.8000E-03 converged? no RMS step 2.4472E-03 Target: 1.2000E-03 converged? no Max grad 1.2830E-02 Target: 4.5000E-04 converged? no RMS grad 2.8708E-04 Target: 3.0000E-04 converged? yes Predicted step length 4.8839E-01 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 6 is 3.671e-02 DFTD Energy: -0.2245995 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 5.09e-02 <<< >>> Purifying P... IDMP = 3.70e-03 <<< >>> Purifying P... IDMP = 3.72e-05 <<< >>> Purifying P... IDMP = 5.87e-09 <<< >>> Purifying P... IDMP = 1.89e-15 <<< 1 0.3437621898 -757.0978203686 -757.0978203686 0.84 ------------------------------------------------------------------------ FINAL ENERGY: -757.0978203686 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.7522999630 DISPERSION CONTRIBUTION TO ENERGY: -0.2245995424 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.140869, -0.017454, 0.485570} ANGS QM DIPOLE MOMENT: {22.759339, 6.303518, 2.560078} (|D| = 23.754491) DEBYE MM DIPOLE MOMENT: {6.872423, 27.774664, -24.354053} (|D| = 37.573689) DEBYE TOT DIPOLE MOMENT: {29.631762, 34.078182, -21.793976} (|D| = 50.143207) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3628344437 -761.3628344437 0.0266739127 2.34 2 -761.3652041105 -0.0023696669 0.0071571578 1.99 3 -761.3654391952 -0.0002350847 0.0025063609 1.90 4 -761.3654797262 -0.0000405310 0.0007602220 1.88 5 -761.3654850701 -0.0000053440 0.0003828085 1.79 6 -761.3654866087 -0.0000015385 0.0002499157 1.74 7 -761.3654872264 -0.0000006177 0.0001582954 1.70 8 -761.3654875234 -0.0000002969 0.0001181927 1.64 9 -761.3654876839 -0.0000001606 0.0000875172 1.60 10 -761.3654877933 -0.0000001094 0.0000536979 1.59 11 -761.3654878404 -0.0000000471 0.0000247426 1.57 12 -761.3654878509 -0.0000000105 0.0000104821 1.50 13 -761.3654878532 -0.0000000022 0.0000027604 1.44 14 -761.3654878535 -0.0000000003 0.0000007247 1.32 Canonicalizing Orbitals... State Averaged Energy: -761.3654878529 Singlet state 1 energy: -761.43209699946829 Singlet state 1 weight: 0.33333333333333 0.97505973470558 X56 X57 -0.14940125882918 X56 X58 -0.11532885808243 X57 X58 -0.07997746385987 X56 A57 B58 -0.07997746385987 X56 B57 A58 Singlet state 2 energy: -761.36231081249412 Singlet state 2 weight: 0.33333333333333 0.63668798017232 X56 A57 B58 0.63668798017232 X56 B57 A58 0.22948832999109 X56 X58 0.18379513082210 A56 B57 X58 0.18379513082210 B56 A57 X58 0.14585893961838 A56 X57 B58 0.14585893961838 B56 X57 A58 0.13224760082903 X56 X57 -0.09482378140539 X57 X58 Singlet state 3 energy: -761.30205574662614 Singlet state 3 weight: 0.33333333333333 -0.65973467132913 X56 X58 -0.40927165242985 A56 X57 B58 -0.40927165242985 B56 X57 A58 0.24210102323608 A56 B57 X58 0.24210102323608 B56 A57 X58 0.22932689793386 X57 X58 0.16669725041396 X56 A57 B58 0.16669725041396 X56 B57 A58 -0.06596217757087 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.43209700 2 singlet -761.36231081 0.06978619 1.89897845 652.89956574 3 singlet -761.30205575 0.13004125 3.53860195 350.37628579 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 16.7606 3.3464 3.0718 17.3653 2 17.0901 3.3373 3.5890 17.7789 3 20.4015 5.4673 3.5089 21.4108 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -3.1404 -1.3493 0.4587 3.4487 0.5533 1 -> 3 -1.7138 -0.2239 0.8658 1.9331 0.3239 2 -> 3 1.1860 0.3020 -0.5344 1.3354 0.0716 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5628 -0.5630 -0.5619 H 0.2138 0.2123 0.2157 C -0.3268 -0.3270 -0.3272 H 0.2470 0.2470 0.2469 H 0.1968 0.1965 0.1964 C 0.5972 0.5984 0.6709 N -0.7411 -0.7039 -0.7367 N -0.6994 -0.7010 -0.7018 C 0.7622 0.6829 0.7852 O -0.8955 -0.8996 -0.8497 C 0.0029 0.1468 0.2464 C -0.2088 -0.3120 -0.6053 H 0.2161 0.2193 0.2208 C -0.0654 0.0065 0.1475 C -0.1203 -0.1713 -0.2612 H 0.2376 0.2369 0.2369 C -0.1949 -0.2276 -0.3104 H 0.2292 0.2290 0.2292 C -0.3246 -0.3105 -0.2627 H 0.2296 0.2295 0.2296 C -0.3833 -0.3587 -0.3159 H 0.2198 0.2197 0.2197 C 0.6052 0.5780 0.5073 O -0.8829 -0.8775 -0.8716 H 0.2239 0.2239 0.2239 H 0.2229 0.2235 0.2262 H 0.2018 0.2018 0.2018 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.2605 0.1192 -0.0286 0.2879 0.7917 1 -> 3 0.2317 0.0196 -0.1262 0.2646 0.3590 2 -> 3 -0.1307 -0.0388 0.0395 0.1419 0.2228 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.1095 -0.3748 0.3089 0.4978 -0.3584 1 -> 3 0.1959 -0.4642 0.2304 0.5540 0.0556 2 -> 3 -0.0801 0.2201 -0.1457 0.2758 -0.0636 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 1.8239 -0.6934 0.0673 5.1736 0.9100 -0.8198 5.6637 1 -> 3 4.5099 -2.7318 -1.4140 12.8659 1.1484 -0.0437 14.0233 2 -> 3 -1.9995 1.3784 0.6389 -6.5125 -0.3605 0.2358 6.9932 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0510629632 1.57 2 0.0152910132 1.39 3 0.0079223127 1.32 4 0.0033656304 1.27 5 0.0018681762 1.22 6 0.0006647190 1.18 7 0.0002918660 1.12 8 0.0001049532 1.06 9 0.0000371534 1.00 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 75.67 sec ---------------------------- Energy calculation finished, energy: -7.613623108E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 7 Energy 1.1701E-02 Target: 1.0000E-06 converged? no Max step 1.8692E-01 Target: 1.8000E-03 converged? no RMS step 3.6320E-03 Target: 1.2000E-03 converged? no Max grad 9.1086E-03 Target: 4.5000E-04 converged? no RMS grad 2.4897E-04 Target: 3.0000E-04 converged? yes Predicted step length 8.2548E-01 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 7 is 3.857e-02 DFTD Energy: -0.2244110 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 6.35e-02 <<< >>> Purifying P... IDMP = 5.55e-03 <<< >>> Purifying P... IDMP = 5.70e-05 <<< >>> Purifying P... IDMP = 1.12e-08 <<< >>> Purifying P... IDMP = 2.44e-15 <<< 1 0.3364371778 -757.1023756214 -757.1023756214 0.86 ------------------------------------------------------------------------ FINAL ENERGY: -757.1023756214 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.7568552158 DISPERSION CONTRIBUTION TO ENERGY: -0.2244109783 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.140902, -0.017517, 0.485585} ANGS QM DIPOLE MOMENT: {22.915373, 6.742397, 2.229647} (|D| = 23.990531) DEBYE MM DIPOLE MOMENT: {6.700368, 28.056362, -24.321263} (|D| = 37.730335) DEBYE TOT DIPOLE MOMENT: {29.615741, 34.798759, -22.091616} (|D| = 50.755150) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3669178116 -761.3669178116 0.0352991459 2.40 2 -761.3703229860 -0.0034051744 0.0095743652 2.05 3 -761.3707110097 -0.0003880236 0.0051012721 1.96 4 -761.3708069098 -0.0000959001 0.0011282928 1.91 5 -761.3708201461 -0.0000132364 0.0006091510 1.83 6 -761.3708234910 -0.0000033449 0.0002860319 1.77 7 -761.3708249179 -0.0000014269 0.0001845812 1.74 8 -761.3708257084 -0.0000007906 0.0001230613 1.72 9 -761.3708259897 -0.0000002812 0.0000963805 1.64 10 -761.3708261769 -0.0000001872 0.0000671616 1.63 11 -761.3708262813 -0.0000001044 0.0000362647 1.61 12 -761.3708263071 -0.0000000258 0.0000184598 1.52 13 -761.3708263130 -0.0000000059 0.0000082303 1.46 14 -761.3708263138 -0.0000000008 0.0000049575 1.34 15 -761.3708263142 -0.0000000004 0.0000024470 1.31 16 -761.3708263143 -0.0000000001 0.0000012320 1.24 17 -761.3708263143 -0.0000000000 0.0000003783 1.17 Canonicalizing Orbitals... State Averaged Energy: -761.3708263148 Singlet state 1 energy: -761.43672443356809 Singlet state 1 weight: 0.33333333333333 0.97411383079622 X56 X57 -0.15327512478506 X56 X58 -0.11409059757317 X57 X58 -0.08286744224773 X56 A57 B58 -0.08286744224773 X56 B57 A58 -0.02027076070067 A56 X57 B58 -0.02027076070067 B56 X57 A58 Singlet state 2 energy: -761.36752690981336 Singlet state 2 weight: 0.33333333333333 0.63466894197090 X56 A57 B58 0.63466894197090 X56 B57 A58 0.23632418115606 X56 X58 0.18231007676084 A56 B57 X58 0.18231007676084 B56 A57 X58 0.14699642236390 A56 X57 B58 0.14699642236390 B56 X57 A58 0.13810431986350 X56 X57 -0.09888843146892 X57 X58 Singlet state 3 energy: -761.30822760099284 Singlet state 3 weight: 0.33333333333333 -0.65766004074535 X56 X58 -0.40767656628502 A56 X57 B58 -0.40767656628502 B56 X57 A58 0.24448945700616 A56 B57 X58 0.24448945700616 B56 A57 X58 0.22835756057244 X57 X58 0.17167542086907 X56 A57 B58 0.17167542086907 X56 B57 A58 -0.06663813101278 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.43672443 2 singlet -761.36752691 0.06919752 1.88296011 658.45378126 3 singlet -761.30822760 0.12849683 3.49657614 354.58750427 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 17.2366 3.7934 2.7712 17.8653 2 17.2665 3.6444 3.3318 17.9586 3 20.8018 5.8972 3.2344 21.8622 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -3.1341 -1.3743 0.4714 3.4545 0.5505 1 -> 3 -1.7466 -0.2651 0.8930 1.9795 0.3357 2 -> 3 1.1719 0.3177 -0.5349 1.3268 0.0696 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5623 -0.5625 -0.5614 H 0.2142 0.2126 0.2160 C -0.3272 -0.3273 -0.3276 H 0.2475 0.2475 0.2475 H 0.1971 0.1968 0.1967 C 0.5992 0.5975 0.6717 N -0.7405 -0.7030 -0.7357 N -0.6987 -0.7004 -0.7011 C 0.7647 0.6823 0.7869 O -0.8959 -0.9022 -0.8510 C 0.0084 0.1418 0.2486 C -0.2111 -0.3055 -0.6016 H 0.2176 0.2204 0.2221 C -0.0745 -0.0001 0.1435 C -0.1187 -0.1704 -0.2669 H 0.2383 0.2376 0.2376 C -0.1908 -0.2209 -0.3049 H 0.2296 0.2294 0.2296 C -0.3150 -0.2981 -0.2452 H 0.2337 0.2336 0.2336 C -0.3685 -0.3438 -0.3046 H 0.2247 0.2246 0.2246 C 0.6039 0.5758 0.4939 O -0.9253 -0.9157 -0.9054 H 0.2241 0.2241 0.2241 H 0.2233 0.2238 0.2266 H 0.2022 0.2021 0.2022 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.2569 0.1204 -0.0287 0.2852 0.7836 1 -> 3 0.2324 0.0242 -0.1280 0.2664 0.3682 2 -> 3 -0.1282 -0.0400 0.0392 0.1399 0.2200 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.1129 -0.3774 0.2944 0.4918 -0.3599 1 -> 3 0.1951 -0.4666 0.2112 0.5481 0.0546 2 -> 3 -0.0796 0.2185 -0.1352 0.2690 -0.0647 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 1.9013 -0.8251 0.0111 5.3011 0.9342 -0.7654 5.8186 1 -> 3 4.7408 -2.9538 -1.5313 13.1231 1.2808 0.0049 14.4014 2 -> 3 -2.0952 1.4504 0.6841 -6.5233 -0.4229 0.2079 7.0525 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0506534007 1.43 2 0.0152959159 1.39 3 0.0081168381 1.32 4 0.0037010933 1.33 5 0.0021231182 1.25 6 0.0007587240 1.20 7 0.0003299920 1.13 8 0.0001189019 1.07 9 0.0000406228 1.01 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 79.70 sec ---------------------------- Energy calculation finished, energy: -7.613675269E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 8 Energy 5.2161E-03 Target: 1.0000E-06 converged? no Max step 1.9862E-01 Target: 1.8000E-03 converged? no RMS step 3.7183E-03 Target: 1.2000E-03 converged? no Max grad 2.0332E-02 Target: 4.5000E-04 converged? no RMS grad 3.4965E-04 Target: 3.0000E-04 converged? no Predicted step length 3.2346E-01 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 8 is 2.505e-02 DFTD Energy: -0.2241876 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 6.46e-02 <<< >>> Purifying P... IDMP = 6.14e-03 <<< >>> Purifying P... IDMP = 7.25e-05 <<< >>> Purifying P... IDMP = 2.00e-08 <<< >>> Purifying P... IDMP = 8.55e-15 <<< 1 0.3381549341 -757.1039462024 -757.1039462024 0.86 ------------------------------------------------------------------------ FINAL ENERGY: -757.1039462024 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.7584257968 DISPERSION CONTRIBUTION TO ENERGY: -0.2241876065 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.140927, -0.017556, 0.485591} ANGS QM DIPOLE MOMENT: {22.699551, 6.848446, 2.123547} (|D| = 23.805047) DEBYE MM DIPOLE MOMENT: {6.544679, 28.247723, -24.215765} (|D| = 37.777903) DEBYE TOT DIPOLE MOMENT: {29.244230, 35.096169, -22.092218} (|D| = 50.744775) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3740407416 -761.3740407416 0.0154342386 2.40 2 -761.3753543588 -0.0013136172 0.0042167235 2.00 3 -761.3754849588 -0.0001305999 0.0020099954 1.89 4 -761.3755130876 -0.0000281288 0.0008736914 1.79 5 -761.3755170712 -0.0000039836 0.0002919655 1.71 6 -761.3755179208 -0.0000008496 0.0001443437 1.66 7 -761.3755181962 -0.0000002754 0.0000728713 1.61 8 -761.3755182887 -0.0000000925 0.0000452656 1.57 9 -761.3755183273 -0.0000000386 0.0000362394 1.52 10 -761.3755183524 -0.0000000251 0.0000262906 1.50 11 -761.3755183645 -0.0000000121 0.0000174005 1.46 12 -761.3755183697 -0.0000000052 0.0000101113 1.43 13 -761.3755183718 -0.0000000020 0.0000039190 1.40 14 -761.3755183721 -0.0000000003 0.0000017891 1.28 15 -761.3755183723 -0.0000000002 0.0000008803 1.19 Canonicalizing Orbitals... State Averaged Energy: -761.3755183721 Singlet state 1 energy: -761.44157843715755 Singlet state 1 weight: 0.33333333333333 0.97438478868308 X56 X57 -0.15177523075529 X56 X58 -0.11465649133624 X57 X58 -0.08222136252885 X56 A57 B58 -0.08222136252885 X56 B57 A58 -0.02031558290818 A56 X57 B58 -0.02031558290818 B56 X57 A58 Singlet state 2 energy: -761.37230651712332 Singlet state 2 weight: 0.33333333333333 0.63528147635334 X56 A57 B58 0.63528147635334 X56 B57 A58 0.23299454667192 X56 X58 0.18320133948840 A56 B57 X58 0.18320133948840 B56 A57 X58 0.14730387579939 A56 X57 B58 0.14730387579939 B56 X57 A58 0.13642146510236 X56 X57 -0.09703242475262 X57 X58 Singlet state 3 energy: -761.31267016189872 Singlet state 3 weight: 0.33333333333333 -0.65819913937436 X56 X58 -0.40835784714398 A56 X57 B58 -0.40835784714398 B56 X57 A58 0.24374054696505 A56 B57 X58 0.24374054696505 B56 A57 X58 0.22898362944856 X57 X58 0.16971112187720 X56 A57 B58 0.16971112187720 X56 B57 A58 -0.06637386139131 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.44157844 2 singlet -761.37230652 0.06927192 1.88498454 657.74661865 3 singlet -761.31267016 0.12890828 3.50777206 353.45575044 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 16.8037 3.7573 2.7886 17.4430 2 16.9630 3.6774 3.3407 17.6756 3 20.4019 5.9336 3.2888 21.5003 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -3.1272 -1.3984 0.4654 3.4571 0.5519 1 -> 3 -1.7286 -0.2754 0.8907 1.9640 0.3315 2 -> 3 1.1731 0.3298 -0.5360 1.3312 0.0705 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5619 -0.5621 -0.5609 H 0.2138 0.2122 0.2156 C -0.3268 -0.3269 -0.3271 H 0.2472 0.2472 0.2472 H 0.1967 0.1964 0.1963 C 0.5981 0.5977 0.6709 N -0.7403 -0.7032 -0.7358 N -0.6994 -0.7011 -0.7018 C 0.7632 0.6821 0.7858 O -0.8953 -0.9008 -0.8502 C 0.0069 0.1451 0.2482 C -0.2104 -0.3081 -0.6014 H 0.2168 0.2196 0.2213 C -0.0712 0.0015 0.1418 C -0.1211 -0.1716 -0.2628 H 0.2377 0.2370 0.2370 C -0.1914 -0.2237 -0.3100 H 0.2285 0.2283 0.2285 C -0.3207 -0.3045 -0.2512 H 0.2298 0.2297 0.2297 C -0.3740 -0.3489 -0.3087 H 0.2207 0.2205 0.2206 C 0.6029 0.5754 0.4987 O -0.8981 -0.8907 -0.8835 H 0.2237 0.2237 0.2237 H 0.2229 0.2235 0.2262 H 0.2018 0.2018 0.2018 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.2567 0.1224 -0.0285 0.2858 0.7859 1 -> 3 0.2311 0.0260 -0.1280 0.2655 0.3645 2 -> 3 -0.1282 -0.0410 0.0394 0.1403 0.2199 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.1188 -0.3828 0.2915 0.4956 -0.3559 1 -> 3 0.2015 -0.4740 0.2088 0.5557 0.0585 2 -> 3 -0.0832 0.2227 -0.1341 0.2730 -0.0627 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 1.9258 -0.7594 0.0360 5.2196 0.9652 -0.7584 5.7479 1 -> 3 4.7748 -2.8827 -1.5206 12.9100 1.3602 -0.0019 14.2105 2 -> 3 -2.1420 1.4247 0.6821 -6.4782 -0.4694 0.2102 7.0224 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0508099387 1.43 2 0.0153181244 1.39 3 0.0080751808 1.32 4 0.0035822960 1.28 5 0.0020116960 1.23 6 0.0007145004 1.19 7 0.0003138947 1.13 8 0.0001129317 1.07 9 0.0000402223 1.00 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 75.85 sec ---------------------------- Energy calculation finished, energy: -7.613723065E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 9 Energy 4.7796E-03 Target: 1.0000E-06 converged? no Max step 1.2903E-01 Target: 1.8000E-03 converged? no RMS step 2.4054E-03 Target: 1.2000E-03 converged? no Max grad 7.5398E-03 Target: 4.5000E-04 converged? no RMS grad 1.7295E-04 Target: 3.0000E-04 converged? yes Predicted step length 2.6918E-01 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 9 is 2.013e-02 **** resetting density **** DFTD Energy: -0.2240783 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 8.66e-15 <<< 1 0.3353712320 -757.1698831351 -757.1698831351 0.83 ------------------------------------------------------------------------ FINAL ENERGY: -757.1698831351 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8243627295 DISPERSION CONTRIBUTION TO ENERGY: -0.2240783429 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.140946, -0.017585, 0.485588} ANGS QM DIPOLE MOMENT: {21.752291, 6.389131, 2.446476} (|D| = 22.802816) DEBYE MM DIPOLE MOMENT: {6.370549, 28.359447, -24.025393} (|D| = 37.710233) DEBYE TOT DIPOLE MOMENT: {28.122840, 34.748578, -21.578917} (|D| = 49.638770) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3773581496 -761.3773581496 0.0086382613 2.34 2 -761.3780193078 -0.0006611582 0.0030456535 1.95 3 -761.3780889098 -0.0000696020 0.0015392197 1.83 4 -761.3781048945 -0.0000159847 0.0005692728 1.76 5 -761.3781083384 -0.0000034439 0.0002562484 1.72 6 -761.3781095527 -0.0000012143 0.0001493506 1.68 7 -761.3781100528 -0.0000005001 0.0001079448 1.63 8 -761.3781103617 -0.0000003089 0.0000839645 1.71 9 -761.3781104997 -0.0000001380 0.0000582918 1.62 10 -761.3781105696 -0.0000000699 0.0000338958 1.61 11 -761.3781105869 -0.0000000173 0.0000198574 1.53 12 -761.3781105920 -0.0000000051 0.0000111911 1.46 13 -761.3781105943 -0.0000000022 0.0000051476 1.42 14 -761.3781105948 -0.0000000006 0.0000020381 1.35 15 -761.3781105949 -0.0000000001 0.0000009570 1.23 Canonicalizing Orbitals... State Averaged Energy: -761.3781105946 Singlet state 1 energy: -761.44429149747191 Singlet state 1 weight: 0.33333333333333 0.97463634759477 X56 X57 -0.15022581020752 X56 X58 -0.11590617462324 X57 X58 -0.08130156997409 X56 A57 B58 -0.08130156997409 X56 B57 A58 -0.02001730434117 A56 X57 B58 -0.02001730434117 B56 X57 A58 Singlet state 2 energy: -761.37495154156568 Singlet state 2 weight: 0.33333333333333 0.63606691845585 X56 A57 B58 0.63606691845585 X56 B57 A58 0.22829623277419 X56 X58 0.18516963018771 A56 B57 X58 0.18516963018771 B56 A57 X58 0.14699012805665 A56 X57 B58 0.14699012805665 B56 X57 A58 0.13398222235529 X56 X57 -0.09476056830812 X57 X58 Singlet state 3 energy: -761.31508874465135 Singlet state 3 weight: 0.33333333333333 -0.66001175247892 X56 X58 -0.40849660806158 A56 X57 B58 -0.40849660806158 B56 X57 A58 0.24225001894923 A56 B57 X58 0.24225001894923 B56 A57 X58 0.23125945599424 X57 X58 0.16649698143016 X56 A57 B58 0.16649698143016 X56 B57 A58 -0.06596938680033 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.44429150 2 singlet -761.37495154 0.06933996 1.88683589 657.10124234 3 singlet -761.31508874 0.12920275 3.51578520 352.65015780 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 16.4048 3.7027 2.8406 17.0557 2 16.7167 3.7048 3.3762 17.4520 3 20.0791 5.9535 3.3375 21.2074 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -3.1194 -1.4186 0.4594 3.4574 0.5526 1 -> 3 -1.6996 -0.2768 0.8833 1.9354 0.3226 2 -> 3 1.1846 0.3414 -0.5421 1.3467 0.0724 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5615 -0.5616 -0.5605 H 0.2134 0.2118 0.2152 C -0.3263 -0.3264 -0.3267 H 0.2472 0.2472 0.2472 H 0.1963 0.1960 0.1959 C 0.5964 0.5976 0.6701 N -0.7404 -0.7037 -0.7361 N -0.6995 -0.7011 -0.7018 C 0.7612 0.6813 0.7842 O -0.8968 -0.9012 -0.8513 C 0.0062 0.1499 0.2493 C -0.2074 -0.3094 -0.6027 H 0.2161 0.2188 0.2205 C -0.0737 -0.0019 0.1393 C -0.1213 -0.1698 -0.2554 H 0.2373 0.2367 0.2367 C -0.1903 -0.2242 -0.3101 H 0.2260 0.2259 0.2261 C -0.3250 -0.3103 -0.2599 H 0.2267 0.2266 0.2266 C -0.3775 -0.3528 -0.3126 H 0.2187 0.2186 0.2186 C 0.6043 0.5767 0.5049 O -0.8776 -0.8725 -0.8683 H 0.2233 0.2233 0.2233 H 0.2226 0.2231 0.2259 H 0.2015 0.2015 0.2015 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.2570 0.1240 -0.0284 0.2867 0.7904 1 -> 3 0.2288 0.0267 -0.1276 0.2633 0.3578 2 -> 3 -0.1290 -0.0419 0.0397 0.1414 0.2226 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.1237 -0.3877 0.2907 0.5001 -0.3539 1 -> 3 0.2075 -0.4783 0.2087 0.5616 0.0626 2 -> 3 -0.0870 0.2276 -0.1351 0.2786 -0.0616 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 1.9328 -0.6786 0.0625 5.1095 0.9817 -0.7703 5.6449 1 -> 3 4.7586 -2.7612 -1.4933 12.6025 1.4079 -0.0351 13.9034 2 -> 3 -2.1801 1.3954 0.6790 -6.4505 -0.5039 0.2262 7.0053 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0510598171 1.46 2 0.0153256408 1.41 3 0.0080412854 1.34 4 0.0034134395 1.30 5 0.0018823934 1.24 6 0.0006717354 1.21 7 0.0002953379 1.14 8 0.0001061204 1.07 9 0.0000375214 0.99 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 75.77 sec ---------------------------- Energy calculation finished, energy: -7.613749515E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 10 Energy 2.6450E-03 Target: 1.0000E-06 converged? no Max step 1.0598E-01 Target: 1.8000E-03 converged? no RMS step 2.0018E-03 Target: 1.2000E-03 converged? no Max grad 4.8986E-03 Target: 4.5000E-04 converged? no RMS grad 1.2195E-04 Target: 3.0000E-04 converged? yes Predicted step length 2.6199E-01 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 10 is 1.872e-02 DFTD Energy: -0.2239479 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 1.14e-02 <<< >>> Purifying P... IDMP = 1.62e-04 <<< >>> Purifying P... IDMP = 4.03e-08 <<< >>> Purifying P... IDMP = 1.02e-14 <<< 1 0.3332478345 -757.1719428446 -757.1719428446 0.83 ------------------------------------------------------------------------ FINAL ENERGY: -757.1719428446 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8264224390 DISPERSION CONTRIBUTION TO ENERGY: -0.2239479447 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.140960, -0.017610, 0.485582} ANGS QM DIPOLE MOMENT: {21.736582, 6.494355, 2.373516} (|D| = 22.809849) DEBYE MM DIPOLE MOMENT: {6.223771, 28.417195, -23.819737} (|D| = 37.598566) DEBYE TOT DIPOLE MOMENT: {27.960353, 34.911550, -21.446220} (|D| = 49.603810) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3796621229 -761.3796621229 0.0055737991 2.36 2 -761.3799849748 -0.0003228519 0.0024846731 1.99 3 -761.3800206926 -0.0000357178 0.0010910700 1.87 4 -761.3800277807 -0.0000070881 0.0004489733 1.80 5 -761.3800288468 -0.0000010661 0.0001803728 1.72 6 -761.3800290427 -0.0000001959 0.0000652249 1.65 7 -761.3800291117 -0.0000000690 0.0000430467 1.60 8 -761.3800291381 -0.0000000264 0.0000363254 1.53 9 -761.3800291556 -0.0000000175 0.0000270121 1.49 10 -761.3800291668 -0.0000000112 0.0000163964 1.48 11 -761.3800291705 -0.0000000037 0.0000105149 1.42 12 -761.3800291723 -0.0000000018 0.0000052981 1.39 13 -761.3800291729 -0.0000000006 0.0000026930 1.33 14 -761.3800291731 -0.0000000002 0.0000011092 1.30 15 -761.3800291733 -0.0000000001 0.0000005531 1.21 Canonicalizing Orbitals... State Averaged Energy: -761.3800291731 Singlet state 1 energy: -761.44598541463210 Singlet state 1 weight: 0.33333333333333 0.97441383361134 X56 X57 -0.15126835522670 X56 X58 -0.11623278094084 X57 X58 -0.08123404789382 X56 A57 B58 -0.08123404789382 X56 B57 A58 -0.02097300576885 A56 X57 B58 -0.02097300576885 B56 X57 A58 Singlet state 2 energy: -761.37678157642858 Singlet state 2 weight: 0.33333333333333 0.63585286334678 X56 A57 B58 0.63585286334678 X56 B57 A58 0.22829158307919 X56 X58 0.18658188146876 A56 B57 X58 0.18658188146876 B56 A57 X58 0.14572119772942 A56 X57 B58 0.14572119772942 B56 X57 A58 0.13449039754705 X56 X57 -0.09530281470135 X57 X58 Singlet state 3 energy: -761.31732052809093 Singlet state 3 weight: 0.33333333333333 -0.65968573054302 X56 X58 -0.40908736246674 A56 X57 B58 -0.40908736246674 B56 X57 A58 0.24186331277325 A56 B57 X58 0.24186331277325 B56 A57 X58 0.23173961482733 X57 X58 0.16567675392936 X56 A57 B58 0.16567675392936 X56 B57 A58 -0.06718072536952 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.44598541 2 singlet -761.37678158 0.06920384 1.88313194 658.39370117 3 singlet -761.31732053 0.12866489 3.50114912 354.12436442 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 16.3978 3.8052 2.7623 17.0587 2 16.6085 3.7674 3.3152 17.3501 3 19.9433 6.0395 3.3221 21.1009 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -3.1242 -1.4381 0.4600 3.4699 0.5555 1 -> 3 -1.6979 -0.2895 0.8918 1.9396 0.3227 2 -> 3 1.1833 0.3523 -0.5420 1.3484 0.0721 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5614 -0.5616 -0.5605 H 0.2131 0.2115 0.2149 C -0.3260 -0.3261 -0.3264 H 0.2471 0.2471 0.2471 H 0.1961 0.1959 0.1958 C 0.5969 0.5968 0.6699 N -0.7405 -0.7038 -0.7361 N -0.7004 -0.7020 -0.7028 C 0.7609 0.6802 0.7831 O -0.8943 -0.8997 -0.8495 C 0.0074 0.1476 0.2493 C -0.2073 -0.3056 -0.6034 H 0.2160 0.2185 0.2203 C -0.0701 0.0015 0.1412 C -0.1246 -0.1717 -0.2563 H 0.2369 0.2363 0.2363 C -0.1935 -0.2280 -0.3157 H 0.2231 0.2230 0.2232 C -0.3251 -0.3099 -0.2590 H 0.2266 0.2265 0.2266 C -0.3754 -0.3501 -0.3090 H 0.2202 0.2201 0.2201 C 0.6061 0.5794 0.5088 O -0.8787 -0.8731 -0.8679 H 0.2231 0.2231 0.2231 H 0.2224 0.2230 0.2257 H 0.2014 0.2013 0.2014 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.2564 0.1251 -0.0283 0.2867 0.7917 1 -> 3 0.2273 0.0283 -0.1279 0.2624 0.3567 2 -> 3 -0.1279 -0.0426 0.0394 0.1405 0.2213 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.1276 -0.3918 0.2881 0.5028 -0.3533 1 -> 3 0.2124 -0.4803 0.2056 0.5640 0.0652 2 -> 3 -0.0887 0.2280 -0.1331 0.2785 -0.0608 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 1.9951 -0.6833 0.0575 5.1584 1.0154 -0.7528 5.7147 1 -> 3 4.8476 -2.7909 -1.5197 12.6353 1.4801 -0.0376 13.9800 2 -> 3 -2.2089 1.3957 0.6835 -6.4087 -0.5339 0.2277 6.9787 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0511333939 1.43 2 0.0155535500 1.38 3 0.0081729085 1.32 4 0.0034845910 1.27 5 0.0019063833 1.22 6 0.0006727138 1.18 7 0.0002949222 1.12 8 0.0001059180 1.06 9 0.0000381691 0.99 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 75.30 sec ---------------------------- Energy calculation finished, energy: -7.613767816E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 11 Energy 1.8300E-03 Target: 1.0000E-06 converged? no Max step 9.9240E-02 Target: 1.8000E-03 converged? no RMS step 1.9483E-03 Target: 1.2000E-03 converged? no Max grad 6.2962E-03 Target: 4.5000E-04 converged? no RMS grad 1.2276E-04 Target: 3.0000E-04 converged? yes Predicted step length 3.2062E-01 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 11 is 2.200e-02 DFTD Energy: -0.2237012 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 1.71e-02 <<< >>> Purifying P... IDMP = 3.72e-04 <<< >>> Purifying P... IDMP = 2.87e-07 <<< >>> Purifying P... IDMP = 1.67e-15 <<< 1 0.3241064730 -757.1689443439 -757.1689443439 0.84 ------------------------------------------------------------------------ FINAL ENERGY: -757.1689443439 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8234239383 DISPERSION CONTRIBUTION TO ENERGY: -0.2237012039 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.140973, -0.017629, 0.485578} ANGS QM DIPOLE MOMENT: {21.650789, 6.552178, 2.399417} (|D| = 22.747416) DEBYE MM DIPOLE MOMENT: {6.111778, 28.354296, -23.671257} (|D| = 37.438595) DEBYE TOT DIPOLE MOMENT: {27.762567, 34.906475, -21.271840} (|D| = 49.413696) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3804122478 -761.3804122478 0.0069983309 2.33 2 -761.3810119507 -0.0005997028 0.0031607820 1.97 3 -761.3810792384 -0.0000672878 0.0014212616 1.87 4 -761.3810940555 -0.0000148171 0.0005841297 1.81 5 -761.3810971051 -0.0000030496 0.0002721232 1.75 6 -761.3810980718 -0.0000009667 0.0002033838 1.69 7 -761.3810985894 -0.0000005176 0.0001225923 1.66 8 -761.3810988254 -0.0000002359 0.0000641864 1.62 9 -761.3810988979 -0.0000000725 0.0000236819 1.57 10 -761.3810989135 -0.0000000156 0.0000109174 1.51 11 -761.3810989151 -0.0000000016 0.0000072969 1.39 12 -761.3810989157 -0.0000000006 0.0000050827 1.33 13 -761.3810989159 -0.0000000002 0.0000036991 1.28 14 -761.3810989160 -0.0000000001 0.0000020271 1.28 15 -761.3810989161 -0.0000000000 0.0000008041 1.22 Canonicalizing Orbitals... State Averaged Energy: -761.3810989162 Singlet state 1 energy: -761.44721164778025 Singlet state 1 weight: 0.33333333333333 0.97463449765538 X56 X57 -0.14858689738536 X56 X58 -0.11750241401023 X57 X58 -0.08166543609967 X56 A57 B58 -0.08166543609967 X56 B57 A58 Singlet state 2 energy: -761.37816588139299 Singlet state 2 weight: 0.33333333333333 0.63631675627055 X56 A57 B58 0.63631675627055 X56 B57 A58 0.22460419701909 X56 X58 0.18602378923591 A56 B57 X58 0.18602378923591 B56 A57 X58 0.14858456729767 A56 X57 B58 0.14858456729767 B56 X57 A58 0.13300554539633 X56 X57 -0.09327380850185 X57 X58 Singlet state 3 energy: -761.31791921953379 Singlet state 3 weight: 0.33333333333333 -0.65916095844735 X56 X58 -0.40826012481146 A56 X57 B58 -0.40826012481146 B56 X57 A58 0.24421427268542 A56 B57 X58 0.24421427268542 B56 A57 X58 0.23406213791024 X57 X58 0.16418053679867 X56 A57 B58 0.16418053679867 X56 B57 A58 -0.06463256253607 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.44721165 2 singlet -761.37816588 0.06904577 1.87883059 659.90101282 3 singlet -761.31791922 0.12929243 3.51822540 352.40556456 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 16.0233 3.7131 2.8414 16.6915 2 16.5590 3.8453 3.3619 17.3289 3 19.8821 6.1235 3.3400 21.0702 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -3.1027 -1.4519 0.4624 3.4566 0.5500 1 -> 3 -1.6749 -0.2968 0.8880 1.9189 0.3174 2 -> 3 1.1897 0.3601 -0.5527 1.3603 0.0743 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5618 -0.5619 -0.5608 H 0.2128 0.2114 0.2147 C -0.3263 -0.3264 -0.3266 H 0.2481 0.2481 0.2481 H 0.1961 0.1958 0.1957 C 0.5946 0.5984 0.6694 N -0.7401 -0.7037 -0.7360 N -0.6985 -0.7002 -0.7008 C 0.7586 0.6807 0.7839 O -0.9041 -0.9067 -0.8575 C 0.0059 0.1572 0.2500 C -0.2002 -0.3086 -0.5974 H 0.2159 0.2183 0.2202 C -0.0795 -0.0091 0.1346 C -0.1223 -0.1694 -0.2501 H 0.2369 0.2364 0.2364 C -0.1853 -0.2208 -0.3060 H 0.2213 0.2213 0.2215 C -0.3285 -0.3145 -0.2629 H 0.2257 0.2256 0.2257 C -0.3720 -0.3495 -0.3147 H 0.2195 0.2193 0.2194 C 0.6102 0.5818 0.5120 O -0.8738 -0.8706 -0.8686 H 0.2230 0.2230 0.2230 H 0.2224 0.2231 0.2257 H 0.2014 0.2013 0.2013 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.2551 0.1260 -0.0287 0.2860 0.7896 1 -> 3 0.2265 0.0299 -0.1286 0.2622 0.3545 2 -> 3 -0.1292 -0.0433 0.0409 0.1423 0.2240 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.1294 -0.3903 0.2830 0.4992 -0.3519 1 -> 3 0.2154 -0.4787 0.2010 0.5621 0.0667 2 -> 3 -0.0918 0.2313 -0.1319 0.2816 -0.0590 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 1.9307 -0.6131 0.0835 4.9477 0.9861 -0.7755 5.4922 1 -> 3 4.7998 -2.7198 -1.5000 12.3068 1.5136 -0.0570 13.6542 2 -> 3 -2.2908 1.3947 0.6967 -6.4719 -0.5871 0.2337 7.0684 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0512271794 1.45 2 0.0152301950 1.41 3 0.0080095316 1.34 4 0.0033210469 1.35 5 0.0018183877 1.25 6 0.0006606897 1.21 7 0.0002891469 1.14 8 0.0001044462 1.08 9 0.0000360718 1.02 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 75.61 sec ---------------------------- Energy calculation finished, energy: -7.613781659E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 12 Energy 1.3843E-03 Target: 1.0000E-06 converged? no Max step 1.1370E-01 Target: 1.8000E-03 converged? no RMS step 2.3843E-03 Target: 1.2000E-03 converged? no Max grad 7.2199E-03 Target: 4.5000E-04 converged? no RMS grad 1.5567E-04 Target: 3.0000E-04 converged? yes Predicted step length 1.4141E-01 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 12 is 8.708e-03 DFTD Energy: -0.2237321 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 1.80e-02 <<< >>> Purifying P... IDMP = 4.75e-04 <<< >>> Purifying P... IDMP = 4.42e-07 <<< >>> Purifying P... IDMP = 5.27e-13 <<< >>> Purifying P... IDMP = 1.11e-15 <<< 1 0.3305741929 -757.1720076053 -757.1720076053 0.84 ------------------------------------------------------------------------ FINAL ENERGY: -757.1720076053 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8264871997 DISPERSION CONTRIBUTION TO ENERGY: -0.2237320838 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.140974, -0.017631, 0.485583} ANGS QM DIPOLE MOMENT: {21.725969, 6.636025, 2.306174} (|D| = 22.833593) DEBYE MM DIPOLE MOMENT: {6.150547, 28.301403, -23.710165} (|D| = 37.429541) DEBYE TOT DIPOLE MOMENT: {27.876516, 34.937428, -21.403991} (|D| = 49.556582) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3821764465 -761.3821764465 0.0052199345 2.41 2 -761.3824123719 -0.0002359254 0.0016348140 1.94 3 -761.3824376576 -0.0000252857 0.0007880655 1.85 4 -761.3824442785 -0.0000066209 0.0003499157 1.78 5 -761.3824455841 -0.0000013056 0.0001889798 1.72 6 -761.3824460595 -0.0000004753 0.0000979932 1.66 7 -761.3824462569 -0.0000001974 0.0000674398 1.62 8 -761.3824463459 -0.0000000890 0.0000486759 1.56 9 -761.3824463855 -0.0000000396 0.0000316784 1.52 10 -761.3824464032 -0.0000000177 0.0000175150 1.50 11 -761.3824464073 -0.0000000041 0.0000110363 1.41 12 -761.3824464089 -0.0000000016 0.0000067082 1.37 13 -761.3824464097 -0.0000000008 0.0000038709 1.44 14 -761.3824464101 -0.0000000004 0.0000016054 1.28 15 -761.3824464102 -0.0000000001 0.0000005541 1.21 Canonicalizing Orbitals... State Averaged Energy: -761.3824464099 Singlet state 1 energy: -761.44823481523485 Singlet state 1 weight: 0.33333333333333 0.97414561148535 X56 X57 -0.15140935468390 X56 X58 -0.11667059961947 X57 X58 -0.08251637825990 X56 A57 B58 -0.08251637825990 X56 B57 A58 -0.02047363551860 A56 X57 B58 -0.02047363551860 B56 X57 A58 Singlet state 2 energy: -761.37929990388284 Singlet state 2 weight: 0.33333333333333 0.63570021600690 X56 A57 B58 0.63570021600690 X56 B57 A58 0.22839305531871 X56 X58 0.18649254442588 A56 B57 X58 0.18649254442588 B56 A57 X58 0.14564159604778 A56 X57 B58 0.14564159604778 B56 X57 A58 0.13601409658849 X56 X57 -0.09552675697099 X57 X58 Singlet state 3 energy: -761.31980451064362 Singlet state 3 weight: 0.33333333333333 -0.65915519054244 X56 X58 -0.40829336251132 A56 X57 B58 -0.40829336251132 B56 X57 A58 0.24398961275089 A56 B57 X58 0.24398961275089 B56 A57 X58 0.23289782936490 X57 X58 0.16495538687523 X56 A57 B58 0.16495538687523 X56 B57 A58 -0.06620932364466 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.44823482 2 singlet -761.37929990 0.06893491 1.87581407 660.96220734 3 singlet -761.31980451 0.12843030 3.49476582 354.77118360 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 16.3611 3.9010 2.6647 17.0295 2 16.5785 3.8772 3.2195 17.3275 3 19.9975 6.2047 3.2179 21.1838 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -3.1115 -1.4596 0.4603 3.4676 0.5526 1 -> 3 -1.6848 -0.3085 0.9003 1.9350 0.3206 2 -> 3 1.1843 0.3662 -0.5486 1.3556 0.0729 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5621 -0.5623 -0.5612 H 0.2129 0.2113 0.2147 C -0.3263 -0.3264 -0.3267 H 0.2470 0.2470 0.2470 H 0.1961 0.1958 0.1957 C 0.5971 0.5965 0.6703 N -0.7406 -0.7039 -0.7362 N -0.7015 -0.7029 -0.7037 C 0.7608 0.6807 0.7837 O -0.8929 -0.8983 -0.8481 C 0.0071 0.1471 0.2493 C -0.2025 -0.3010 -0.6001 H 0.2157 0.2178 0.2199 C -0.0785 -0.0059 0.1383 C -0.1239 -0.1701 -0.2540 H 0.2373 0.2367 0.2367 C -0.1888 -0.2236 -0.3110 H 0.2206 0.2206 0.2208 C -0.3260 -0.3107 -0.2598 H 0.2272 0.2271 0.2271 C -0.3696 -0.3451 -0.3074 H 0.2210 0.2208 0.2209 C 0.6095 0.5825 0.5109 O -0.8866 -0.8813 -0.8775 H 0.2232 0.2232 0.2232 H 0.2226 0.2231 0.2259 H 0.2013 0.2013 0.2013 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.2550 0.1264 -0.0283 0.2860 0.7910 1 -> 3 0.2259 0.0312 -0.1291 0.2620 0.3564 2 -> 3 -0.1278 -0.0438 0.0399 0.1409 0.2226 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.1325 -0.3953 0.2821 0.5034 -0.3505 1 -> 3 0.2185 -0.4808 0.1998 0.5646 0.0667 2 -> 3 -0.0920 0.2304 -0.1305 0.2803 -0.0595 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 2.0037 -0.6807 0.0526 5.0656 1.0198 -0.7380 5.6326 1 -> 3 4.8847 -2.7929 -1.5371 12.4562 1.5574 -0.0600 13.8423 2 -> 3 -2.2687 1.4130 0.7006 -6.3906 -0.5863 0.2321 6.9908 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0509698687 1.43 2 0.0154216921 1.38 3 0.0081370881 1.32 4 0.0034404178 1.27 5 0.0018846056 1.22 6 0.0006711327 1.18 7 0.0002938898 1.11 8 0.0001046569 1.06 9 0.0000364525 0.99 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 75.56 sec ---------------------------- Energy calculation finished, energy: -7.613792999E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 13 Energy 1.1340E-03 Target: 1.0000E-06 converged? no Max step 3.7537E-02 Target: 1.8000E-03 converged? no RMS step 1.0516E-03 Target: 1.2000E-03 converged? yes Max grad 3.4437E-03 Target: 4.5000E-04 converged? no RMS grad 8.9170E-05 Target: 3.0000E-04 converged? yes Predicted step length 1.6001E-01 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 13 is 1.072e-02 DFTD Energy: -0.2236251 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 2.02e-02 <<< >>> Purifying P... IDMP = 6.32e-04 <<< >>> Purifying P... IDMP = 7.39e-07 <<< >>> Purifying P... IDMP = 2.44e-15 <<< 1 0.3262316537 -757.1735904599 -757.1735904599 0.85 ------------------------------------------------------------------------ FINAL ENERGY: -757.1735904599 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8280700543 DISPERSION CONTRIBUTION TO ENERGY: -0.2236250513 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.140974, -0.017635, 0.485593} ANGS QM DIPOLE MOMENT: {21.733933, 6.693461, 2.294809} (|D| = 22.856780) DEBYE MM DIPOLE MOMENT: {6.246072, 28.259611, -23.822514} (|D| = 37.485080) DEBYE TOT DIPOLE MOMENT: {27.980005, 34.953072, -21.527705} (|D| = 49.679372) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3830847549 -761.3830847549 0.0030726916 2.42 2 -761.3832224870 -0.0001377321 0.0014494900 1.90 3 -761.3832378451 -0.0000153581 0.0006474347 1.82 4 -761.3832413421 -0.0000034969 0.0003543685 1.77 5 -761.3832420714 -0.0000007293 0.0001287965 1.70 6 -761.3832423144 -0.0000002431 0.0000856636 1.65 7 -761.3832424192 -0.0000001048 0.0000554923 1.60 8 -761.3832424689 -0.0000000497 0.0000346115 1.57 9 -761.3832424891 -0.0000000202 0.0000190346 1.53 10 -761.3832424977 -0.0000000085 0.0000116277 1.50 11 -761.3832424999 -0.0000000022 0.0000080742 1.43 12 -761.3832425007 -0.0000000008 0.0000053718 1.37 13 -761.3832425010 -0.0000000003 0.0000032520 1.32 14 -761.3832425011 -0.0000000001 0.0000015311 1.29 15 -761.3832425011 -0.0000000000 0.0000006753 1.19 Canonicalizing Orbitals... State Averaged Energy: -761.3832425014 Singlet state 1 energy: -761.44889858285433 Singlet state 1 weight: 0.33333333333333 0.97397631656539 X56 X57 -0.15182389358316 X56 X58 -0.11641751440072 X57 X58 -0.08322788139244 X56 A57 B58 -0.08322788139244 X56 B57 A58 -0.02085009813686 A56 X57 B58 -0.02085009813686 B56 X57 A58 Singlet state 2 energy: -761.38016595869294 Singlet state 2 weight: 0.33333333333333 0.63533386397127 X56 A57 B58 0.63533386397127 X56 B57 A58 0.23027710794484 X56 X58 0.18552734911910 A56 B57 X58 0.18552734911910 B56 A57 X58 0.14597661140042 A56 X57 B58 0.14597661140042 B56 X57 A58 0.13740295364928 X56 X57 -0.09662043144945 X57 X58 Singlet state 3 energy: -761.32066296266134 Singlet state 3 weight: 0.33333333333333 -0.65729075744375 X56 X58 -0.40848610313206 A56 X57 B58 -0.40848610313206 B56 X57 A58 0.24586137768699 A56 B57 X58 0.24586137768699 B56 A57 X58 0.23209749624719 X57 X58 0.16598352057009 X56 A57 B58 0.16598352057009 X56 B57 A58 -0.06619008409720 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.44889858 2 singlet -761.38016596 0.06873262 1.87030955 662.90748718 3 singlet -761.32066296 0.12823562 3.48946819 355.30978913 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 16.4680 3.9675 2.6224 17.1410 2 16.6475 3.9240 3.1858 17.3979 3 20.0672 6.2517 3.1874 21.2588 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -3.1105 -1.4650 0.4673 3.4698 0.5517 1 -> 3 -1.6940 -0.3210 0.9118 1.9504 0.3252 2 -> 3 1.1734 0.3665 -0.5501 1.3468 0.0720 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5622 -0.5624 -0.5613 H 0.2129 0.2113 0.2147 C -0.3267 -0.3268 -0.3270 H 0.2474 0.2474 0.2474 H 0.1963 0.1961 0.1959 C 0.5976 0.5967 0.6705 N -0.7406 -0.7036 -0.7360 N -0.7008 -0.7022 -0.7030 C 0.7617 0.6814 0.7849 O -0.8953 -0.9008 -0.8505 C 0.0074 0.1460 0.2484 C -0.2015 -0.2988 -0.5968 H 0.2163 0.2183 0.2204 C -0.0777 -0.0053 0.1382 C -0.1247 -0.1717 -0.2582 H 0.2374 0.2369 0.2369 C -0.1890 -0.2239 -0.3120 H 0.2210 0.2210 0.2212 C -0.3241 -0.3084 -0.2556 H 0.2284 0.2283 0.2284 C -0.3665 -0.3418 -0.3037 H 0.2215 0.2214 0.2214 C 0.6075 0.5808 0.5077 O -0.8940 -0.8878 -0.8827 H 0.2233 0.2233 0.2233 H 0.2228 0.2233 0.2261 H 0.2016 0.2015 0.2016 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.2537 0.1264 -0.0285 0.2848 0.7870 1 -> 3 0.2262 0.0327 -0.1302 0.2630 0.3596 2 -> 3 -0.1269 -0.0439 0.0401 0.1402 0.2201 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.1337 -0.3947 0.2785 0.5013 -0.3481 1 -> 3 0.2205 -0.4818 0.1964 0.5651 0.0668 2 -> 3 -0.0925 0.2295 -0.1280 0.2785 -0.0584 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 2.0197 -0.7101 0.0432 5.0934 1.0237 -0.7248 5.6658 1 -> 3 4.9474 -2.8778 -1.5727 12.5580 1.5982 -0.0453 13.9818 2 -> 3 -2.2814 1.4417 0.7141 -6.3842 -0.5990 0.2216 6.9971 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0508967914 1.46 2 0.0154473174 1.41 3 0.0081628525 1.35 4 0.0035205376 1.30 5 0.0019374191 1.25 6 0.0006880996 1.21 7 0.0003010534 1.14 8 0.0001074514 1.08 9 0.0000379700 1.02 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 75.81 sec ---------------------------- Energy calculation finished, energy: -7.613801660E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 14 Energy 8.6605E-04 Target: 1.0000E-06 converged? no Max step 4.6939E-02 Target: 1.8000E-03 converged? no RMS step 1.1899E-03 Target: 1.2000E-03 converged? yes Max grad 2.8304E-03 Target: 4.5000E-04 converged? no RMS grad 8.0349E-05 Target: 3.0000E-04 converged? yes Predicted step length 2.4676E-01 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 14 is 1.946e-02 DFTD Energy: -0.2236856 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 2.51e-02 <<< >>> Purifying P... IDMP = 9.59e-04 <<< >>> Purifying P... IDMP = 1.69e-06 <<< >>> Purifying P... IDMP = 3.33e-15 <<< 1 0.3282824859 -757.1723998739 -757.1723998739 0.84 ------------------------------------------------------------------------ FINAL ENERGY: -757.1723998739 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8268794683 DISPERSION CONTRIBUTION TO ENERGY: -0.2236855503 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.140980, -0.017649, 0.485608} ANGS QM DIPOLE MOMENT: {21.671180, 6.793678, 2.199018} (|D| = 22.817313) DEBYE MM DIPOLE MOMENT: {6.357192, 28.266461, -23.960344} (|D| = 37.596606) DEBYE TOT DIPOLE MOMENT: {28.028371, 35.060139, -21.761326} (|D| = 49.883446) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3836764649 -761.3836764649 0.0055895883 2.33 2 -761.3839851316 -0.0003086667 0.0026107134 1.95 3 -761.3840208192 -0.0000356876 0.0012030411 1.84 4 -761.3840283500 -0.0000075308 0.0004762118 1.77 5 -761.3840294124 -0.0000010624 0.0001508346 1.70 6 -761.3840295420 -0.0000001296 0.0000419062 1.60 7 -761.3840295617 -0.0000000197 0.0000158102 1.53 8 -761.3840295655 -0.0000000038 0.0000088938 1.49 9 -761.3840295666 -0.0000000011 0.0000057756 1.39 10 -761.3840295671 -0.0000000005 0.0000044734 1.39 11 -761.3840295674 -0.0000000002 0.0000033945 1.34 12 -761.3840295674 -0.0000000000 0.0000025064 1.28 13 -761.3840295675 -0.0000000001 0.0000014081 1.26 14 -761.3840295674 0.0000000001 0.0000005390 1.17 Canonicalizing Orbitals... State Averaged Energy: -761.3840295674 Singlet state 1 energy: -761.44956746463936 Singlet state 1 weight: 0.33333333333333 0.97369326079693 X56 X57 -0.15261845796402 X56 X58 -0.11606487523264 X57 X58 -0.08442676945183 X56 A57 B58 -0.08442676945183 X56 B57 A58 -0.02085901332865 A56 X57 B58 -0.02085901332865 B56 X57 A58 Singlet state 2 energy: -761.38100833688168 Singlet state 2 weight: 0.33333333333333 0.63506050499801 X56 A57 B58 0.63506050499801 X56 B57 A58 0.23219140943498 X56 X58 0.18479808930478 A56 B57 X58 0.18479808930478 B56 A57 X58 0.14520772592998 A56 X57 B58 0.14520772592998 B56 X57 A58 0.13959148893897 X56 X57 -0.09760348673506 X57 X58 Singlet state 3 energy: -761.32151290064439 Singlet state 3 weight: 0.33333333333333 -0.65659845886311 X56 X58 -0.40804011885852 A56 X57 B58 -0.40804011885852 B56 X57 A58 0.24754514583010 A56 B57 X58 0.24754514583010 B56 A57 X58 0.23158586194764 X57 X58 0.16634634427595 X56 A57 B58 0.16634634427595 X56 B57 A58 -0.06598154448302 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.44956746 2 singlet -761.38100834 0.06855913 1.86558848 664.58504739 3 singlet -761.32151290 0.12805456 3.48454140 355.81216123 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 16.5307 4.0691 2.5038 17.2073 2 16.6161 3.9790 3.0751 17.3604 3 20.1101 6.3452 3.0839 21.3117 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -3.1007 -1.4745 0.4669 3.4650 0.5488 1 -> 3 -1.6904 -0.3358 0.9237 1.9553 0.3264 2 -> 3 1.1660 0.3732 -0.5516 1.3428 0.0715 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5623 -0.5625 -0.5614 H 0.2130 0.2113 0.2147 C -0.3265 -0.3266 -0.3268 H 0.2466 0.2466 0.2466 H 0.1963 0.1960 0.1959 C 0.5988 0.5962 0.6713 N -0.7411 -0.7041 -0.7365 N -0.7035 -0.7047 -0.7056 C 0.7624 0.6825 0.7853 O -0.8880 -0.8944 -0.8439 C 0.0062 0.1409 0.2473 C -0.2004 -0.2949 -0.5957 H 0.2159 0.2175 0.2199 C -0.0825 -0.0089 0.1361 C -0.1249 -0.1718 -0.2600 H 0.2373 0.2368 0.2367 C -0.1870 -0.2215 -0.3100 H 0.2212 0.2212 0.2214 C -0.3226 -0.3063 -0.2531 H 0.2288 0.2287 0.2288 C -0.3635 -0.3385 -0.3013 H 0.2208 0.2207 0.2207 C 0.6033 0.5771 0.5029 O -0.8963 -0.8894 -0.8845 H 0.2234 0.2234 0.2234 H 0.2230 0.2234 0.2263 H 0.2016 0.2015 0.2016 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.2524 0.1270 -0.0283 0.2840 0.7841 1 -> 3 0.2255 0.0347 -0.1316 0.2634 0.3611 2 -> 3 -0.1262 -0.0446 0.0403 0.1398 0.2191 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.1383 -0.3989 0.2738 0.5032 -0.3431 1 -> 3 0.2243 -0.4840 0.1917 0.5668 0.0669 2 -> 3 -0.0945 0.2309 -0.1254 0.2792 -0.0574 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 2.0354 -0.7444 0.0283 5.0728 1.0310 -0.6903 5.6542 1 -> 3 4.9821 -2.9232 -1.5989 12.4993 1.6515 -0.0524 13.9602 2 -> 3 -2.2933 1.4646 0.7264 -6.3278 -0.6230 0.2193 6.9577 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0505965517 1.43 2 0.0153835306 1.38 3 0.0081548316 1.32 4 0.0035359355 1.27 5 0.0019472482 1.22 6 0.0006886106 1.18 7 0.0003020314 1.11 8 0.0001071627 1.06 9 0.0000377272 1.06 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 73.24 sec ---------------------------- Energy calculation finished, energy: -7.613810083E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 15 Energy 8.4238E-04 Target: 1.0000E-06 converged? no Max step 9.3963E-02 Target: 1.8000E-03 converged? no RMS step 1.8351E-03 Target: 1.2000E-03 converged? no Max grad 5.8017E-03 Target: 4.5000E-04 converged? no RMS grad 1.0257E-04 Target: 3.0000E-04 converged? yes Predicted step length 3.5817E-01 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 15 is 3.013e-02 DFTD Energy: -0.2234981 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 3.43e-02 <<< >>> Purifying P... IDMP = 1.76e-03 <<< >>> Purifying P... IDMP = 5.51e-06 <<< >>> Purifying P... IDMP = 7.20e-11 <<< >>> Purifying P... IDMP = 1.11e-15 <<< 1 0.3093506035 -757.1710591848 -757.1710591848 0.86 ------------------------------------------------------------------------ FINAL ENERGY: -757.1710591848 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8255387792 DISPERSION CONTRIBUTION TO ENERGY: -0.2234981019 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.140993, -0.017678, 0.485623} ANGS QM DIPOLE MOMENT: {21.551484, 6.932719, 2.249982} (|D| = 22.750636) DEBYE MM DIPOLE MOMENT: {6.424504, 28.358092, -24.067848} (|D| = 37.745423) DEBYE TOT DIPOLE MOMENT: {27.975988, 35.290812, -21.817866} (|D| = 50.041149) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3835033147 -761.3835033147 0.0086773396 2.39 2 -761.3842934848 -0.0007901701 0.0040049943 2.05 3 -761.3843864254 -0.0000929406 0.0018412875 1.94 4 -761.3844071935 -0.0000207681 0.0007516082 1.87 5 -761.3844102153 -0.0000030218 0.0002361322 1.81 6 -761.3844107509 -0.0000005357 0.0001344787 1.73 7 -761.3844109446 -0.0000001936 0.0001052453 1.66 8 -761.3844110461 -0.0000001016 0.0000845362 1.61 9 -761.3844111223 -0.0000000762 0.0000610693 1.58 10 -761.3844111839 -0.0000000616 0.0000316377 1.59 11 -761.3844112024 -0.0000000185 0.0000133895 1.52 12 -761.3844112065 -0.0000000041 0.0000043415 1.47 13 -761.3844112071 -0.0000000006 0.0000024132 1.39 14 -761.3844112073 -0.0000000003 0.0000015499 1.33 15 -761.3844112075 -0.0000000002 0.0000007887 1.26 Canonicalizing Orbitals... State Averaged Energy: -761.3844112069 Singlet state 1 energy: -761.44987973357468 Singlet state 1 weight: 0.33333333333333 0.97381108565098 X56 X57 -0.15052958978721 X56 X58 -0.11728694518379 X57 X58 -0.08465505678428 X56 A57 B58 -0.08465505678428 X56 B57 A58 -0.02100468833533 A56 X57 B58 -0.02100468833533 B56 X57 A58 Singlet state 2 energy: -761.38177517859003 Singlet state 2 weight: 0.33333333333333 0.63522966025260 X56 A57 B58 0.63522966025260 X56 B57 A58 0.23027455343764 X56 X58 0.18398678700068 A56 B57 X58 0.18398678700068 B56 A57 X58 0.14765029125216 A56 X57 B58 0.14765029125216 B56 X57 A58 0.13862825742575 X56 X57 -0.09705102347515 X57 X58 Singlet state 3 energy: -761.32157870851938 Singlet state 3 weight: 0.33333333333333 -0.65413653706572 X56 X58 -0.40812070427186 A56 X57 B58 -0.40812070427186 B56 X57 A58 0.25084026566031 A56 B57 X58 0.25084026566031 B56 A57 X58 0.23257805996179 X57 X58 0.16560711661878 X56 A57 B58 0.16560711661878 X56 B57 A58 -0.06476655376591 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.44987973 2 singlet -761.38177518 0.06810455 1.85321893 669.02090734 3 singlet -761.32157871 0.12830103 3.49124795 355.12866051 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 16.3002 4.0748 2.5976 17.0014 2 16.6362 4.1094 3.1503 17.4234 3 19.9968 6.3985 3.1298 21.2275 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -3.0886 -1.4964 0.4808 3.4655 0.5453 1 -> 3 -1.6824 -0.3563 0.9384 1.9591 0.3283 2 -> 3 1.1560 0.3762 -0.5689 1.3422 0.0723 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5616 -0.5619 -0.5608 H 0.2130 0.2114 0.2148 C -0.3269 -0.3270 -0.3273 H 0.2484 0.2484 0.2484 H 0.1967 0.1964 0.1963 C 0.5965 0.5974 0.6701 N -0.7417 -0.7044 -0.7369 N -0.6983 -0.6997 -0.7005 C 0.7617 0.6834 0.7876 O -0.9050 -0.9087 -0.8590 C 0.0055 0.1491 0.2463 C -0.1938 -0.2958 -0.5876 H 0.2174 0.2189 0.2212 C -0.0841 -0.0130 0.1309 C -0.1250 -0.1726 -0.2602 H 0.2372 0.2367 0.2367 C -0.1867 -0.2231 -0.3109 H 0.2210 0.2210 0.2212 C -0.3184 -0.3037 -0.2520 H 0.2295 0.2294 0.2295 C -0.3580 -0.3338 -0.2942 H 0.2209 0.2207 0.2208 C 0.5980 0.5707 0.4973 O -0.8948 -0.8891 -0.8834 H 0.2233 0.2233 0.2233 H 0.2230 0.2237 0.2264 H 0.2022 0.2021 0.2022 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.2494 0.1277 -0.0292 0.2817 0.7768 1 -> 3 0.2243 0.0376 -0.1335 0.2637 0.3613 2 -> 3 -0.1257 -0.0452 0.0418 0.1400 0.2171 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.1438 -0.3987 0.2660 0.5004 -0.3350 1 -> 3 0.2348 -0.4921 0.1870 0.5764 0.0715 2 -> 3 -0.0998 0.2348 -0.1223 0.2829 -0.0531 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 2.0428 -0.6991 0.0506 5.0058 1.0357 -0.7081 5.5943 1 -> 3 5.0645 -2.9798 -1.6421 12.4299 1.7545 -0.0617 13.9574 2 -> 3 -2.3564 1.5184 0.7618 -6.3640 -0.6704 0.2154 7.0310 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0508419079 1.42 2 0.0152995541 1.39 3 0.0080700835 1.32 4 0.0034622533 1.27 5 0.0019043532 1.22 6 0.0006828463 1.18 7 0.0002983441 1.12 8 0.0001073330 1.06 9 0.0000383909 0.99 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 76.43 sec ---------------------------- Energy calculation finished, energy: -7.613817752E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 16 Energy 7.6684E-04 Target: 1.0000E-06 converged? no Max step 1.4953E-01 Target: 1.8000E-03 converged? no RMS step 2.6636E-03 Target: 1.2000E-03 converged? no Max grad 5.9121E-03 Target: 4.5000E-04 converged? no RMS grad 1.1991E-04 Target: 3.0000E-04 converged? yes Predicted step length 1.3223E-01 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 16 is 1.113e-02 DFTD Energy: -0.2235978 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 3.71e-02 <<< >>> Purifying P... IDMP = 2.03e-03 <<< >>> Purifying P... IDMP = 7.38e-06 <<< >>> Purifying P... IDMP = 1.30e-10 <<< >>> Purifying P... IDMP = 1.11e-15 <<< 1 0.3166127148 -757.1689679472 -757.1689679472 0.84 ------------------------------------------------------------------------ FINAL ENERGY: -757.1689679472 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8234475416 DISPERSION CONTRIBUTION TO ENERGY: -0.2235978172 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.140999, -0.017691, 0.485624} ANGS QM DIPOLE MOMENT: {21.477735, 6.963046, 2.192490} (|D| = 22.684446) DEBYE MM DIPOLE MOMENT: {6.402243, 28.433442, -24.031979} (|D| = 37.775460) DEBYE TOT DIPOLE MOMENT: {27.879977, 35.396488, -21.839490} (|D| = 50.071627) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3849031019 -761.3849031019 0.0032316985 2.33 2 -761.3850408097 -0.0001377079 0.0014538386 1.90 3 -761.3850565399 -0.0000157302 0.0007272049 1.80 4 -761.3850603102 -0.0000037703 0.0002851217 1.73 5 -761.3850611254 -0.0000008152 0.0001453167 1.68 6 -761.3850614296 -0.0000003042 0.0001225966 1.62 7 -761.3850615955 -0.0000001659 0.0000909717 1.59 8 -761.3850616995 -0.0000001040 0.0000669708 1.56 9 -761.3850617628 -0.0000000633 0.0000406543 1.54 10 -761.3850617907 -0.0000000279 0.0000189047 1.51 11 -761.3850617965 -0.0000000058 0.0000098012 1.42 12 -761.3850617983 -0.0000000019 0.0000048818 1.39 13 -761.3850617990 -0.0000000007 0.0000025954 1.37 14 -761.3850617992 -0.0000000001 0.0000012599 1.30 15 -761.3850617991 0.0000000000 0.0000005246 1.18 Canonicalizing Orbitals... State Averaged Energy: -761.3850617992 Singlet state 1 energy: -761.45052230127328 Singlet state 1 weight: 0.33333333333333 0.97377201768034 X56 X57 -0.15038687420554 X56 X58 -0.11751282603178 X57 X58 -0.08483444387328 X56 A57 B58 -0.08483444387328 X56 B57 A58 -0.02107122613479 A56 X57 B58 -0.02107122613479 B56 X57 A58 Singlet state 2 energy: -761.38246363165194 Singlet state 2 weight: 0.33333333333333 0.63529255071901 X56 A57 B58 0.63529255071901 X56 B57 A58 0.22955904511684 X56 X58 0.18437610002284 A56 B57 X58 0.18437610002284 B56 A57 X58 0.14748541228296 A56 X57 B58 0.14748541228296 B56 X57 A58 0.13876375309408 X56 X57 -0.09675241310858 X57 X58 Singlet state 3 energy: -761.32219946474322 Singlet state 3 weight: 0.33333333333333 -0.65450988309371 X56 X58 -0.40798234952730 A56 X57 B58 -0.40798234952730 B56 X57 A58 0.25074706694840 A56 B57 X58 0.25074706694840 B56 A57 X58 0.23308367290234 X57 X58 0.16500840853758 X56 A57 B58 0.16500840853758 X56 B57 A58 -0.06469842629247 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.45052230 2 singlet -761.38246363 0.06805867 1.85197032 669.47196329 3 singlet -761.32219946 0.12832284 3.49184147 355.06829807 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 16.2156 4.0828 2.5511 16.9152 2 16.5581 4.1196 3.0941 17.3411 3 19.9275 6.4290 3.0992 21.1670 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -3.0800 -1.4983 0.4834 3.4590 0.5429 1 -> 3 -1.6715 -0.3588 0.9435 1.9527 0.3262 2 -> 3 1.1556 0.3814 -0.5702 1.3439 0.0726 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5615 -0.5617 -0.5606 H 0.2129 0.2113 0.2147 C -0.3264 -0.3265 -0.3267 H 0.2477 0.2477 0.2477 H 0.1965 0.1963 0.1962 C 0.5970 0.5976 0.6703 N -0.7417 -0.7048 -0.7371 N -0.7003 -0.7017 -0.7024 C 0.7612 0.6839 0.7870 O -0.9000 -0.9039 -0.8544 C 0.0035 0.1468 0.2456 C -0.1927 -0.2947 -0.5880 H 0.2168 0.2181 0.2206 C -0.0871 -0.0158 0.1282 C -0.1252 -0.1732 -0.2606 H 0.2367 0.2362 0.2362 C -0.1855 -0.2211 -0.3072 H 0.2206 0.2207 0.2208 C -0.3196 -0.3046 -0.2507 H 0.2289 0.2289 0.2289 C -0.3561 -0.3326 -0.2961 H 0.2201 0.2199 0.2200 C 0.5960 0.5688 0.4963 O -0.8898 -0.8845 -0.8799 H 0.2231 0.2232 0.2231 H 0.2229 0.2235 0.2262 H 0.2020 0.2020 0.2020 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.2488 0.1279 -0.0293 0.2813 0.7752 1 -> 3 0.2231 0.0379 -0.1346 0.2633 0.3601 2 -> 3 -0.1255 -0.0455 0.0422 0.1400 0.2168 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.1459 -0.4008 0.2632 0.5012 -0.3334 1 -> 3 0.2337 -0.4886 0.1820 0.5713 0.0712 2 -> 3 -0.1003 0.2350 -0.1205 0.2824 -0.0528 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 2.0272 -0.7189 0.0445 4.9682 1.0249 -0.6851 5.5526 1 -> 3 5.0384 -2.9850 -1.6431 12.3122 1.7651 -0.0618 13.8458 2 -> 3 -2.3665 1.5225 0.7643 -6.3390 -0.6861 0.2167 7.0145 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0507183527 1.43 2 0.0152629822 1.38 3 0.0080919986 1.31 4 0.0034714114 1.27 5 0.0019044297 1.27 6 0.0006827681 1.19 7 0.0002988194 1.12 8 0.0001073184 1.06 9 0.0000381664 0.99 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 74.63 sec ---------------------------- Energy calculation finished, energy: -7.613824636E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 17 Energy 6.8845E-04 Target: 1.0000E-06 converged? no Max step 5.4550E-02 Target: 1.8000E-03 converged? no RMS step 9.8336E-04 Target: 1.2000E-03 converged? yes Max grad 2.8774E-03 Target: 4.5000E-04 converged? no RMS grad 7.1408E-05 Target: 3.0000E-04 converged? yes Predicted step length 2.0155E-01 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 17 is 1.573e-02 DFTD Energy: -0.2237543 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 4.12e-02 <<< >>> Purifying P... IDMP = 2.46e-03 <<< >>> Purifying P... IDMP = 1.10e-05 <<< >>> Purifying P... IDMP = 2.91e-10 <<< >>> Purifying P... IDMP = 1.11e-15 <<< 1 0.3203540193 -757.1667277142 -757.1667277142 0.84 ------------------------------------------------------------------------ FINAL ENERGY: -757.1667277142 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8212073086 DISPERSION CONTRIBUTION TO ENERGY: -0.2237542568 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.141007, -0.017709, 0.485623} ANGS QM DIPOLE MOMENT: {21.423969, 7.021504, 2.136138} (|D| = 22.646215) DEBYE MM DIPOLE MOMENT: {6.333000, 28.537265, -23.927716} (|D| = 37.775891) DEBYE TOT DIPOLE MOMENT: {27.756969, 35.558769, -21.791578} (|D| = 50.097388) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3855165510 -761.3855165510 0.0045212711 2.32 2 -761.3857133751 -0.0001968241 0.0019998249 1.92 3 -761.3857362717 -0.0000228966 0.0009245141 1.81 4 -761.3857410475 -0.0000047757 0.0003805614 1.74 5 -761.3857417599 -0.0000007124 0.0001173573 1.67 6 -761.3857418740 -0.0000001141 0.0000436742 1.58 7 -761.3857419046 -0.0000000307 0.0000288663 1.53 8 -761.3857419158 -0.0000000112 0.0000206454 1.47 9 -761.3857419220 -0.0000000061 0.0000124081 1.44 10 -761.3857419251 -0.0000000031 0.0000048456 1.43 11 -761.3857419256 -0.0000000005 0.0000023761 1.33 12 -761.3857419257 -0.0000000001 0.0000014242 1.25 13 -761.3857419258 -0.0000000000 0.0000010095 1.17 14 -761.3857419258 -0.0000000000 0.0000006565 1.11 Canonicalizing Orbitals... State Averaged Energy: -761.3857419254 Singlet state 1 energy: -761.45114804340778 Singlet state 1 weight: 0.33333333333333 0.97370875911627 X56 X57 -0.15043739891485 X56 X58 -0.11785174636028 X57 X58 -0.08488807016276 X56 A57 B58 -0.08488807016276 X56 B57 A58 -0.02121763916623 A56 X57 B58 -0.02121763916623 B56 X57 A58 Singlet state 2 energy: -761.38316597818311 Singlet state 2 weight: 0.33333333333333 0.63535985310361 X56 A57 B58 0.63535985310361 X56 B57 A58 0.22878088693093 X56 X58 0.18508771593955 A56 B57 X58 0.18508771593955 B56 A57 X58 0.14696629799704 A56 X57 B58 0.14696629799704 B56 X57 A58 0.13879412688344 X56 X57 -0.09653030388808 X57 X58 Singlet state 3 energy: -761.32291175452394 Singlet state 3 weight: 0.33333333333333 -0.65524941668884 X56 X58 -0.40775082794432 A56 X57 B58 -0.40775082794432 B56 X57 A58 0.25034438610633 A56 B57 X58 0.25034438610633 B56 A57 X58 0.23377219801673 X57 X58 0.16420370708742 X56 A57 B58 0.16420370708742 X56 B57 A58 -0.06486098852473 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.45114804 2 singlet -761.38316598 0.06798207 1.84988581 670.22634601 3 singlet -761.32291175 0.12823629 3.48948639 355.30793636 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 16.1619 4.1236 2.4961 16.8654 2 16.4940 4.1532 3.0318 17.2770 3 19.8682 6.4708 3.0490 21.1167 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -3.0721 -1.5041 0.4872 3.4551 0.5410 1 -> 3 -1.6585 -0.3635 0.9515 1.9463 0.3238 2 -> 3 1.1559 0.3878 -0.5753 1.3481 0.0730 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5614 -0.5616 -0.5605 H 0.2129 0.2113 0.2147 C -0.3259 -0.3260 -0.3262 H 0.2470 0.2470 0.2470 H 0.1964 0.1962 0.1960 C 0.5975 0.5975 0.6707 N -0.7423 -0.7055 -0.7377 N -0.7017 -0.7030 -0.7038 C 0.7608 0.6842 0.7863 O -0.8955 -0.8997 -0.8503 C 0.0016 0.1441 0.2446 C -0.1910 -0.2925 -0.5883 H 0.2165 0.2177 0.2203 C -0.0906 -0.0189 0.1256 C -0.1252 -0.1731 -0.2599 H 0.2365 0.2359 0.2359 C -0.1858 -0.2209 -0.3058 H 0.2199 0.2200 0.2201 C -0.3191 -0.3041 -0.2503 H 0.2285 0.2285 0.2285 C -0.3532 -0.3299 -0.2943 H 0.2200 0.2199 0.2199 C 0.5939 0.5670 0.4952 O -0.8875 -0.8825 -0.8787 H 0.2230 0.2230 0.2230 H 0.2228 0.2234 0.2261 H 0.2019 0.2018 0.2019 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.2482 0.1283 -0.0296 0.2810 0.7740 1 -> 3 0.2214 0.0385 -0.1358 0.2626 0.3584 2 -> 3 -0.1252 -0.0459 0.0426 0.1400 0.2169 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.1497 -0.4047 0.2603 0.5039 -0.3307 1 -> 3 0.2357 -0.4879 0.1779 0.5703 0.0720 2 -> 3 -0.1020 0.2364 -0.1189 0.2836 -0.0522 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 2.0284 -0.7359 0.0391 4.9428 1.0231 -0.6662 5.5298 1 -> 3 5.0293 -2.9939 -1.6524 12.1918 1.7913 -0.0736 13.7420 2 -> 3 -2.3736 1.5380 0.7719 -6.3046 -0.7013 0.2210 6.9917 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0506550791 1.42 2 0.0152705108 1.38 3 0.0081281016 1.32 4 0.0034609503 1.26 5 0.0018901583 1.21 6 0.0006766371 1.18 7 0.0002961073 1.23 8 0.0001060554 1.13 9 0.0000373455 1.03 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 74.00 sec ---------------------------- Energy calculation finished, energy: -7.613831660E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 18 Energy 7.0235E-04 Target: 1.0000E-06 converged? no Max step 7.3193E-02 Target: 1.8000E-03 converged? no RMS step 1.4988E-03 Target: 1.2000E-03 converged? no Max grad 3.0580E-03 Target: 4.5000E-04 converged? no RMS grad 7.2702E-05 Target: 3.0000E-04 converged? yes Predicted step length 2.1030E-01 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 18 is 1.596e-02 DFTD Energy: -0.2238012 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 4.59e-02 <<< >>> Purifying P... IDMP = 2.97e-03 <<< >>> Purifying P... IDMP = 1.61e-05 <<< >>> Purifying P... IDMP = 6.31e-10 <<< >>> Purifying P... IDMP = 8.88e-16 <<< 1 0.3194565879 -757.1652615489 -757.1652615489 0.93 ------------------------------------------------------------------------ FINAL ENERGY: -757.1652615489 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8197411433 DISPERSION CONTRIBUTION TO ENERGY: -0.2238011572 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.141013, -0.017720, 0.485622} ANGS QM DIPOLE MOMENT: {21.408130, 7.073783, 2.094318} (|D| = 22.643599) DEBYE MM DIPOLE MOMENT: {6.264478, 28.575673, -23.834084} (|D| = 37.734286) DEBYE TOT DIPOLE MOMENT: {27.672607, 35.649456, -21.739765} (|D| = 50.092657) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3861056252 -761.3861056252 0.0045039774 2.60 2 -761.3862818922 -0.0001762670 0.0020241103 2.24 3 -761.3863033524 -0.0000214602 0.0009456233 2.18 4 -761.3863076445 -0.0000042921 0.0003456971 2.20 5 -761.3863082045 -0.0000005600 0.0001053086 1.87 6 -761.3863082695 -0.0000000650 0.0000300749 1.94 7 -761.3863082808 -0.0000000113 0.0000120504 1.69 8 -761.3863082834 -0.0000000026 0.0000107688 1.52 9 -761.3863082849 -0.0000000015 0.0000088377 1.58 10 -761.3863082860 -0.0000000011 0.0000064102 1.88 11 -761.3863082865 -0.0000000005 0.0000046795 2.14 12 -761.3863082868 -0.0000000003 0.0000023276 1.80 13 -761.3863082868 -0.0000000001 0.0000008344 1.46 Canonicalizing Orbitals... State Averaged Energy: -761.3863082868 Singlet state 1 energy: -761.45164305005028 Singlet state 1 weight: 0.33333333333333 0.97364658299080 X56 X57 -0.15047130987951 X56 X58 -0.11807570262795 X57 X58 -0.08498831126081 X56 A57 B58 -0.08498831126081 X56 B57 A58 -0.02152044627259 A56 X57 B58 -0.02152044627259 B56 X57 A58 Singlet state 2 energy: -761.38375759402345 Singlet state 2 weight: 0.33333333333333 0.63531034738971 X56 A57 B58 0.63531034738971 X56 B57 A58 0.22852751582915 X56 X58 0.18542592119471 A56 B57 X58 0.18542592119471 B56 A57 X58 0.14683842456839 A56 X57 B58 0.14683842456839 B56 X57 A58 0.13897808959750 X56 X57 -0.09660848699082 X57 X58 Singlet state 3 energy: -761.32352421637597 Singlet state 3 weight: 0.33333333333333 -0.65509510905706 X56 X58 -0.40789834449258 A56 X57 B58 -0.40789834449258 B56 X57 A58 0.25030687119405 A56 B57 X58 0.25030687119405 B56 A57 X58 0.23408800459886 X57 X58 0.16395040745744 X56 A57 B58 0.16395040745744 X56 B57 A58 -0.06499656581723 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.45164305 2 singlet -761.38375759 0.06788546 1.84725694 671.18015900 3 singlet -761.32352422 0.12811883 3.48629027 355.63367120 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 16.1785 4.1738 2.4458 16.8863 2 16.5032 4.1973 2.9789 17.2872 3 19.8621 6.5122 3.0053 21.1173 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -3.0665 -1.5103 0.4955 3.4540 0.5399 1 -> 3 -1.6518 -0.3714 0.9619 1.9472 0.3239 2 -> 3 1.1511 0.3921 -0.5800 1.3472 0.0729 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5614 -0.5617 -0.5606 H 0.2130 0.2114 0.2147 C -0.3259 -0.3259 -0.3262 H 0.2467 0.2467 0.2467 H 0.1965 0.1962 0.1961 C 0.5980 0.5979 0.6710 N -0.7423 -0.7056 -0.7377 N -0.7018 -0.7030 -0.7038 C 0.7608 0.6845 0.7863 O -0.8946 -0.8988 -0.8495 C 0.0002 0.1421 0.2432 C -0.1889 -0.2901 -0.5872 H 0.2168 0.2178 0.2205 C -0.0925 -0.0208 0.1239 C -0.1254 -0.1734 -0.2604 H 0.2365 0.2359 0.2359 C -0.1867 -0.2215 -0.3060 H 0.2197 0.2198 0.2199 C -0.3182 -0.3031 -0.2488 H 0.2288 0.2288 0.2288 C -0.3501 -0.3267 -0.2910 H 0.2203 0.2202 0.2202 C 0.5925 0.5656 0.4937 O -0.8896 -0.8846 -0.8808 H 0.2230 0.2230 0.2230 H 0.2228 0.2234 0.2261 H 0.2019 0.2019 0.2019 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.2473 0.1286 -0.0301 0.2804 0.7720 1 -> 3 0.2201 0.0395 -0.1371 0.2623 0.3580 2 -> 3 -0.1246 -0.0462 0.0430 0.1397 0.2159 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.1530 -0.4073 0.2570 0.5053 -0.3284 1 -> 3 0.2381 -0.4876 0.1738 0.5698 0.0727 2 -> 3 -0.1034 0.2369 -0.1169 0.2837 -0.0513 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 2.0391 -0.7541 0.0351 4.9439 1.0249 -0.6521 5.5358 1 -> 3 5.0477 -3.0360 -1.6745 12.1463 1.8265 -0.0738 13.7249 2 -> 3 -2.3828 1.5610 0.7822 -6.2788 -0.7163 0.2185 6.9793 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0506546647 1.59 2 0.0153030054 1.59 3 0.0081842637 1.66 4 0.0034873938 1.34 5 0.0018999254 1.28 6 0.0006789425 1.51 7 0.0002967653 2.09 8 0.0001063136 1.35 9 0.0000373854 1.19 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 83.02 sec ---------------------------- Energy calculation finished, energy: -7.613837576E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 19 Energy 5.9162E-04 Target: 1.0000E-06 converged? no Max step 7.0834E-02 Target: 1.8000E-03 converged? no RMS step 1.5639E-03 Target: 1.2000E-03 converged? no Max grad 3.7206E-03 Target: 4.5000E-04 converged? no RMS grad 7.6325E-05 Target: 3.0000E-04 converged? yes Predicted step length 5.5698E-01 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 19 is 3.774e-02 **** resetting density **** DFTD Energy: -0.2240592 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 1.23e-14 <<< 1 0.3089680069 -757.1755537831 -757.1755537831 0.86 ------------------------------------------------------------------------ FINAL ENERGY: -757.1755537831 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8300333775 DISPERSION CONTRIBUTION TO ENERGY: -0.2240591822 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.141027, -0.017737, 0.485625} ANGS QM DIPOLE MOMENT: {21.888186, 7.454375, 2.085633} (|D| = 23.216595) DEBYE MM DIPOLE MOMENT: {6.096314, 28.529148, -23.675023} (|D| = 37.571053) DEBYE TOT DIPOLE MOMENT: {27.984500, 35.983523, -21.589390} (|D| = 50.438555) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3856697919 -761.3856697919 0.0103276734 2.57 2 -761.3867315901 -0.0010617982 0.0046404404 2.19 3 -761.3868620868 -0.0001304967 0.0022380116 1.94 4 -761.3868896549 -0.0000275681 0.0007361825 1.89 5 -761.3868932325 -0.0000035775 0.0002412546 1.85 6 -761.3868939292 -0.0000006967 0.0001080042 1.79 7 -761.3868941664 -0.0000002372 0.0000694746 1.72 8 -761.3868942647 -0.0000000984 0.0000533539 1.77 9 -761.3868943179 -0.0000000531 0.0000352001 1.64 10 -761.3868943426 -0.0000000247 0.0000214081 1.71 11 -761.3868943494 -0.0000000068 0.0000137660 1.53 12 -761.3868943522 -0.0000000029 0.0000083608 1.85 13 -761.3868943533 -0.0000000010 0.0000050098 1.57 14 -761.3868943538 -0.0000000005 0.0000027142 1.47 15 -761.3868943540 -0.0000000002 0.0000012710 1.34 16 -761.3868943541 -0.0000000001 0.0000004029 1.79 Canonicalizing Orbitals... State Averaged Energy: -761.3868943538 Singlet state 1 energy: -761.45195562667982 Singlet state 1 weight: 0.33333333333333 0.97342334521874 X56 X57 -0.15210727241538 X56 X58 -0.11752474361776 X57 X58 -0.08510666133493 X56 A57 B58 -0.08510666133493 X56 B57 A58 -0.02214270269621 A56 X57 B58 -0.02214270269621 B56 X57 A58 Singlet state 2 energy: -761.38426372449976 Singlet state 2 weight: 0.33333333333333 0.63503050773464 X56 A57 B58 0.63503050773464 X56 B57 A58 0.23225473066481 X56 X58 0.18484605579471 A56 B57 X58 0.18484605579471 B56 A57 X58 0.14443338907023 A56 X57 B58 0.14443338907023 B56 X57 A58 0.14048699745620 X56 X57 -0.09866871682452 X57 X58 Singlet state 3 energy: -761.32446371032768 Singlet state 3 weight: 0.33333333333333 -0.65386468936438 X56 X58 -0.40841665501820 A56 X57 B58 -0.40841665501820 B56 X57 A58 0.25124349439289 A56 B57 X58 0.25124349439289 B56 A57 X58 0.23241760332570 X57 X58 0.16468098019593 X56 A57 B58 0.16468098019593 X56 B57 A58 -0.06594285441318 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.45195563 2 singlet -761.38426372 0.06769190 1.84199007 673.09928814 3 singlet -761.32446371 0.12749192 3.46923098 357.38243234 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 16.4624 4.4064 2.2845 17.1944 2 16.5901 4.3151 2.8430 17.3763 3 19.9638 6.6296 2.8581 21.2291 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -3.0609 -1.5275 0.5156 3.4595 0.5401 1 -> 3 -1.6501 -0.3976 0.9911 1.9655 0.3284 2 -> 3 1.1335 0.4007 -0.5898 1.3391 0.0715 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5619 -0.5623 -0.5611 H 0.2133 0.2116 0.2150 C -0.3262 -0.3262 -0.3265 H 0.2461 0.2461 0.2461 H 0.1966 0.1964 0.1963 C 0.5996 0.5971 0.6719 N -0.7444 -0.7065 -0.7396 N -0.7009 -0.7020 -0.7029 C 0.7630 0.6846 0.7872 O -0.8933 -0.8990 -0.8491 C 0.0021 0.1369 0.2419 C -0.1853 -0.2809 -0.5841 H 0.2178 0.2185 0.2215 C -0.0940 -0.0212 0.1244 C -0.1255 -0.1736 -0.2651 H 0.2370 0.2365 0.2364 C -0.1915 -0.2255 -0.3108 H 0.2194 0.2195 0.2195 C -0.3139 -0.2982 -0.2444 H 0.2298 0.2298 0.2299 C -0.3429 -0.3179 -0.2777 H 0.2219 0.2218 0.2218 C 0.5883 0.5624 0.4886 O -0.9035 -0.8968 -0.8911 H 0.2235 0.2235 0.2235 H 0.2232 0.2238 0.2265 H 0.2019 0.2018 0.2019 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.2456 0.1295 -0.0312 0.2794 0.7689 1 -> 3 0.2181 0.0426 -0.1401 0.2627 0.3609 2 -> 3 -0.1227 -0.0471 0.0434 0.1384 0.2137 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.1605 -0.4140 0.2499 0.5095 -0.3244 1 -> 3 0.2460 -0.4918 0.1666 0.5746 0.0736 2 -> 3 -0.1065 0.2378 -0.1126 0.2838 -0.0505 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 2.0854 -0.8310 0.0102 4.9793 1.0387 -0.6262 5.5950 1 -> 3 5.1525 -3.1883 -1.7546 12.1772 1.9288 -0.0623 13.8492 2 -> 3 -2.3678 1.6249 0.8075 -6.1572 -0.7295 0.2052 6.8836 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0508536275 1.52 2 0.0155993730 1.44 3 0.0083354650 1.40 4 0.0035902333 1.84 5 0.0019590075 1.29 6 0.0006938946 1.26 7 0.0003036692 1.14 8 0.0001087260 1.16 9 0.0000386378 1.16 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 83.04 sec ---------------------------- Energy calculation finished, energy: -7.613842637E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 20 Energy 5.0613E-04 Target: 1.0000E-06 converged? no Max step 1.6988E-01 Target: 1.8000E-03 converged? no RMS step 3.7183E-03 Target: 1.2000E-03 converged? no Max grad 1.0674E-02 Target: 4.5000E-04 converged? no RMS grad 1.6588E-04 Target: 3.0000E-04 converged? yes Predicted step length 1.5431E-01 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 20 is 9.574e-03 DFTD Energy: -0.2239560 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 4.42e-03 <<< >>> Purifying P... IDMP = 2.55e-05 <<< >>> Purifying P... IDMP = 1.02e-09 <<< >>> Purifying P... IDMP = 7.77e-16 <<< 1 0.3102381555 -757.1739498893 -757.1739498893 0.96 ------------------------------------------------------------------------ FINAL ENERGY: -757.1739498893 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8284294837 DISPERSION CONTRIBUTION TO ENERGY: -0.2239560056 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.141027, -0.017735, 0.485625} ANGS QM DIPOLE MOMENT: {21.855754, 7.438936, 2.063048} (|D| = 23.179040) DEBYE MM DIPOLE MOMENT: {6.083967, 28.473275, -23.628665} (|D| = 37.497412) DEBYE TOT DIPOLE MOMENT: {27.939721, 35.912211, -21.565617} (|D| = 50.352663) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3875501478 -761.3875501478 0.0024890670 2.51 2 -761.3876484281 -0.0000982803 0.0010766231 2.09 3 -761.3876593995 -0.0000109715 0.0005447956 1.93 4 -761.3876617191 -0.0000023195 0.0002202736 1.78 5 -761.3876620790 -0.0000003599 0.0000811430 1.74 6 -761.3876621548 -0.0000000758 0.0000360464 1.64 7 -761.3876621777 -0.0000000230 0.0000185019 1.69 8 -761.3876621849 -0.0000000071 0.0000130234 1.58 9 -761.3876621885 -0.0000000037 0.0000077597 1.49 10 -761.3876621902 -0.0000000017 0.0000049093 1.44 11 -761.3876621908 -0.0000000006 0.0000030887 1.71 12 -761.3876621909 -0.0000000002 0.0000020333 1.30 13 -761.3876621910 -0.0000000000 0.0000012874 1.36 14 -761.3876621909 0.0000000000 0.0000008144 1.28 Canonicalizing Orbitals... State Averaged Energy: -761.3876621908 Singlet state 1 energy: -761.45281167612950 Singlet state 1 weight: 0.33333333333333 0.97339127591911 X56 X57 -0.15148892021514 X56 X58 -0.11775856815483 X57 X58 -0.08566597383006 X56 A57 B58 -0.08566597383006 X56 B57 A58 -0.02215855131114 A56 X57 B58 -0.02215855131114 B56 X57 A58 Singlet state 2 energy: -761.38511899710875 Singlet state 2 weight: 0.33333333333333 0.63508564365662 X56 A57 B58 0.63508564365662 X56 B57 A58 0.23129437552829 X56 X58 0.18476728437572 A56 B57 X58 0.18476728437572 B56 A57 X58 0.14499800792277 A56 X57 B58 0.14499800792277 B56 X57 A58 0.14093244046935 X56 X57 -0.09821744326006 X57 X58 Singlet state 3 energy: -761.32505589923289 Singlet state 3 weight: 0.33333333333333 -0.65342089857267 X56 X58 -0.40854102326710 A56 X57 B58 -0.40854102326710 B56 X57 A58 0.25171358389278 A56 B57 X58 0.25171358389278 B56 A57 X58 0.23293663942729 X57 X58 0.16429017939959 X56 A57 B58 0.16429017939959 X56 B57 A58 -0.06533095139330 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.45281168 2 singlet -761.38511900 0.06769268 1.84201121 673.09156365 3 singlet -761.32505590 0.12775578 3.47641099 356.64431211 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 16.4484 4.3907 2.2669 17.1746 2 16.6281 4.3271 2.8168 17.4113 3 19.9868 6.6384 2.8299 21.2497 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -3.0528 -1.5291 0.5210 3.4538 0.5383 1 -> 3 -1.6437 -0.4003 0.9941 1.9622 0.3279 2 -> 3 1.1283 0.4011 -0.5917 1.3357 0.0714 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5614 -0.5617 -0.5606 H 0.2130 0.2113 0.2147 C -0.3261 -0.3262 -0.3264 H 0.2459 0.2459 0.2459 H 0.1968 0.1966 0.1965 C 0.5995 0.5980 0.6716 N -0.7424 -0.7051 -0.7376 N -0.7007 -0.7020 -0.7028 C 0.7624 0.6847 0.7870 O -0.8938 -0.8990 -0.8492 C -0.0002 0.1360 0.2408 C -0.1837 -0.2808 -0.5838 H 0.2179 0.2186 0.2216 C -0.0958 -0.0232 0.1239 C -0.1252 -0.1733 -0.2639 H 0.2371 0.2366 0.2366 C -0.1906 -0.2247 -0.3102 H 0.2199 0.2200 0.2201 C -0.3145 -0.2990 -0.2448 H 0.2302 0.2302 0.2302 C -0.3427 -0.3180 -0.2780 H 0.2216 0.2215 0.2216 C 0.5885 0.5623 0.4883 O -0.9040 -0.8978 -0.8928 H 0.2233 0.2233 0.2233 H 0.2229 0.2235 0.2262 H 0.2020 0.2020 0.2020 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.2452 0.1296 -0.0317 0.2791 0.7674 1 -> 3 0.2178 0.0431 -0.1409 0.2630 0.3609 2 -> 3 -0.1226 -0.0473 0.0438 0.1385 0.2128 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.1622 -0.4148 0.2482 0.5099 -0.3231 1 -> 3 0.2474 -0.4920 0.1652 0.5749 0.0735 2 -> 3 -0.1074 0.2382 -0.1117 0.2842 -0.0497 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 2.0863 -0.8135 0.0207 4.9692 1.0397 -0.6201 5.5833 1 -> 3 5.1422 -3.1916 -1.7573 12.1103 1.9383 -0.0648 13.7890 2 -> 3 -2.3778 1.6314 0.8111 -6.1530 -0.7410 0.2019 6.8864 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0507325319 1.45 2 0.0154646751 1.42 3 0.0083108353 1.35 4 0.0035642578 1.35 5 0.0019384768 1.23 6 0.0006875653 1.32 7 0.0003003969 1.26 8 0.0001073821 1.08 9 0.0000378545 1.02 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 76.79 sec ---------------------------- Energy calculation finished, energy: -7.613851190E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 21 Energy 8.5527E-04 Target: 1.0000E-06 converged? no Max step 4.5576E-02 Target: 1.8000E-03 converged? no RMS step 1.1476E-03 Target: 1.2000E-03 converged? yes Max grad 1.9150E-03 Target: 4.5000E-04 converged? no RMS grad 5.4206E-05 Target: 3.0000E-04 converged? yes Predicted step length 6.6665E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 21 is 2.726e-03 DFTD Energy: -0.2239334 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 5.43e-03 <<< >>> Purifying P... IDMP = 3.87e-05 <<< >>> Purifying P... IDMP = 2.30e-09 <<< >>> Purifying P... IDMP = 1.44e-15 <<< 1 0.3084000564 -757.1736907072 -757.1736907072 0.98 ------------------------------------------------------------------------ FINAL ENERGY: -757.1736907072 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8281703016 DISPERSION CONTRIBUTION TO ENERGY: -0.2239333712 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.141024, -0.017728, 0.485627} ANGS QM DIPOLE MOMENT: {21.864916, 7.419236, 2.068555} (|D| = 23.181858) DEBYE MM DIPOLE MOMENT: {6.110343, 28.405153, -23.654685} (|D| = 37.466427) DEBYE TOT DIPOLE MOMENT: {27.975259, 35.824389, -21.586130} (|D| = 50.318614) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3879163351 -761.3879163351 0.0012877280 2.70 2 -761.3879310150 -0.0000146800 0.0004177890 1.99 3 -761.3879325325 -0.0000015174 0.0001872678 2.03 4 -761.3879328748 -0.0000003423 0.0000822926 1.89 5 -761.3879329350 -0.0000000602 0.0000345774 2.14 6 -761.3879329521 -0.0000000171 0.0000178550 2.07 7 -761.3879329593 -0.0000000071 0.0000145034 1.67 8 -761.3879329636 -0.0000000043 0.0000112249 1.71 9 -761.3879329660 -0.0000000024 0.0000080820 1.51 10 -761.3879329674 -0.0000000014 0.0000047050 1.57 11 -761.3879329678 -0.0000000004 0.0000027592 1.40 12 -761.3879329679 -0.0000000001 0.0000016256 1.28 13 -761.3879329679 0.0000000000 0.0000008658 1.30 Canonicalizing Orbitals... State Averaged Energy: -761.3879329682 Singlet state 1 energy: -761.45312741042289 Singlet state 1 weight: 0.33333333333333 0.97340782721649 X56 X57 -0.15145849209113 X56 X58 -0.11757422416766 X57 X58 -0.08573880132042 X56 A57 B58 -0.08573880132042 X56 B57 A58 -0.02211776897556 A56 X57 B58 -0.02211776897556 B56 X57 A58 Singlet state 2 energy: -761.38539364493090 Singlet state 2 weight: 0.33333333333333 0.63508867659595 X56 A57 B58 0.63508867659595 X56 B57 A58 0.23192301710186 X56 X58 0.18424167528498 A56 B57 X58 0.18424167528498 B56 A57 X58 0.14498815747002 A56 X57 B58 0.14498815747002 B56 X57 A58 0.14112423373738 X56 X57 -0.09842402690845 X57 X58 Singlet state 3 energy: -761.32527784932324 Singlet state 3 weight: 0.33333333333333 -0.65277295608783 X56 X58 -0.40876126671711 A56 X57 B58 -0.40876126671711 B56 X57 A58 0.25226665355187 A56 B57 X58 0.25226665355187 B56 A57 X58 0.23241642667008 X57 X58 0.16457806324406 X56 A57 B58 0.16457806324406 X56 B57 A58 -0.06518987104648 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.45312741 2 singlet -761.38539364 0.06773377 1.84312923 672.68327457 3 singlet -761.32527785 0.12784956 3.47896299 356.38269524 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 16.4864 4.3831 2.2691 17.2094 2 16.6639 4.3181 2.8229 17.4442 3 20.0209 6.6317 2.8330 21.2800 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -3.0530 -1.5284 0.5226 3.4540 0.5387 1 -> 3 -1.6473 -0.4011 0.9939 1.9653 0.3292 2 -> 3 1.1253 0.3997 -0.5903 1.3321 0.0711 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5612 -0.5616 -0.5605 H 0.2129 0.2112 0.2145 C -0.3262 -0.3263 -0.3265 H 0.2461 0.2461 0.2461 H 0.1969 0.1967 0.1966 C 0.5994 0.5981 0.6715 N -0.7420 -0.7046 -0.7373 N -0.7002 -0.7015 -0.7023 C 0.7626 0.6846 0.7872 O -0.8953 -0.9005 -0.8507 C 0.0004 0.1367 0.2409 C -0.1838 -0.2810 -0.5836 H 0.2180 0.2188 0.2218 C -0.0948 -0.0223 0.1251 C -0.1252 -0.1734 -0.2643 H 0.2372 0.2368 0.2367 C -0.1905 -0.2246 -0.3106 H 0.2204 0.2205 0.2206 C -0.3149 -0.2992 -0.2444 H 0.2303 0.2303 0.2303 C -0.3435 -0.3188 -0.2787 H 0.2216 0.2215 0.2216 C 0.5887 0.5624 0.4880 O -0.9052 -0.8988 -0.8937 H 0.2234 0.2234 0.2234 H 0.2229 0.2235 0.2262 H 0.2021 0.2020 0.2021 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.2452 0.1296 -0.0318 0.2792 0.7672 1 -> 3 0.2184 0.0432 -0.1410 0.2635 0.3621 2 -> 3 -0.1225 -0.0472 0.0438 0.1384 0.2124 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.1615 -0.4138 0.2484 0.5089 -0.3237 1 -> 3 0.2469 -0.4923 0.1657 0.5752 0.0728 2 -> 3 -0.1070 0.2377 -0.1117 0.2836 -0.0499 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 2.0844 -0.8111 0.0237 4.9721 1.0389 -0.6245 5.5852 1 -> 3 5.1479 -3.2018 -1.7603 12.1383 1.9354 -0.0561 13.8180 2 -> 3 -2.3757 1.6289 0.8094 -6.1516 -0.7389 0.1981 6.8833 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0507717625 1.63 2 0.0154647686 1.50 3 0.0083025037 1.53 4 0.0035746856 1.49 5 0.0019470050 1.51 6 0.0006907627 1.25 7 0.0003017529 1.15 8 0.0001079518 1.11 9 0.0000381725 1.02 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 76.96 sec ---------------------------- Energy calculation finished, energy: -7.613853936E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 22 Energy 2.7465E-04 Target: 1.0000E-06 converged? no Max step 1.7624E-02 Target: 1.8000E-03 converged? no RMS step 4.9576E-04 Target: 1.2000E-03 converged? yes Max grad 1.2513E-03 Target: 4.5000E-04 converged? no RMS grad 4.1531E-05 Target: 3.0000E-04 converged? yes Predicted step length 1.6114E-01 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 22 is 1.112e-02 DFTD Energy: -0.2239053 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 7.70e-03 <<< >>> Purifying P... IDMP = 7.60e-05 <<< >>> Purifying P... IDMP = 9.10e-09 <<< >>> Purifying P... IDMP = 9.99e-16 <<< 1 0.3056174847 -757.1731756394 -757.1731756394 1.11 ------------------------------------------------------------------------ FINAL ENERGY: -757.1731756394 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8276552338 DISPERSION CONTRIBUTION TO ENERGY: -0.2239052592 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.141025, -0.017728, 0.485632} ANGS QM DIPOLE MOMENT: {21.847831, 7.442193, 2.044009} (|D| = 23.170929) DEBYE MM DIPOLE MOMENT: {6.141236, 28.329003, -23.663811} (|D| = 37.419555) DEBYE TOT DIPOLE MOMENT: {27.989068, 35.771196, -21.619801} (|D| = 50.302904) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3881928325 -761.3881928325 0.0029474946 2.68 2 -761.3882685142 -0.0000756817 0.0012779524 2.31 3 -761.3882775783 -0.0000090641 0.0006191462 1.87 4 -761.3882794641 -0.0000018858 0.0002464554 1.72 5 -761.3882797679 -0.0000003038 0.0000560072 1.70 6 -761.3882798169 -0.0000000490 0.0000312022 1.79 7 -761.3882798310 -0.0000000141 0.0000233031 1.67 8 -761.3882798376 -0.0000000066 0.0000186286 1.80 9 -761.3882798415 -0.0000000039 0.0000141473 1.53 10 -761.3882798443 -0.0000000028 0.0000085298 1.50 11 -761.3882798455 -0.0000000012 0.0000051074 1.64 12 -761.3882798459 -0.0000000005 0.0000023204 1.32 13 -761.3882798461 -0.0000000002 0.0000008810 1.30 Canonicalizing Orbitals... State Averaged Energy: -761.3882798462 Singlet state 1 energy: -761.45351853646866 Singlet state 1 weight: 0.33333333333333 0.97339128038896 X56 X57 -0.15153515305830 X56 X58 -0.11732729726558 X57 X58 -0.08594078703040 X56 A57 B58 -0.08594078703040 X56 B57 A58 -0.02215693555961 A56 X57 B58 -0.02215693555961 B56 X57 A58 Singlet state 2 energy: -761.38573528049187 Singlet state 2 weight: 0.33333333333333 0.63516350312355 X56 A57 B58 0.63516350312355 X56 B57 A58 0.23272622626050 X56 X58 0.18372966860108 A56 B57 X58 0.18372966860108 B56 A57 X58 0.14430512493317 A56 X57 B58 0.14430512493317 B56 X57 A58 0.14166401502320 X56 X57 -0.09870835144611 X57 X58 Singlet state 3 energy: -761.32558572152845 Singlet state 3 weight: 0.33333333333333 -0.65214270185941 X56 X58 -0.40912921079866 A56 X57 B58 -0.40912921079866 B56 X57 A58 0.25277720413790 A56 B57 X58 0.25277720413790 B56 A57 X58 0.23181939095294 X57 X58 0.16457519483119 X56 A57 B58 0.16457519483119 X56 B57 A58 -0.06506631049358 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.45351854 2 singlet -761.38573528 0.06778326 1.84447594 672.19212936 3 singlet -761.32558572 0.12793281 3.48122844 356.15077485 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 16.5581 4.4260 2.2276 17.2836 2 16.7039 4.3421 2.7877 17.4827 3 20.0551 6.6571 2.7897 21.3145 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -3.0485 -1.5336 0.5277 3.4531 0.5388 1 -> 3 -1.6453 -0.4072 0.9983 1.9670 0.3300 2 -> 3 1.1174 0.4009 -0.5909 1.3261 0.0705 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5607 -0.5610 -0.5599 H 0.2125 0.2108 0.2142 C -0.3261 -0.3261 -0.3263 H 0.2460 0.2459 0.2459 H 0.1970 0.1968 0.1967 C 0.5994 0.5980 0.6712 N -0.7413 -0.7039 -0.7365 N -0.7000 -0.7013 -0.7021 C 0.7631 0.6844 0.7874 O -0.8960 -0.9014 -0.8514 C 0.0010 0.1362 0.2411 C -0.1827 -0.2791 -0.5833 H 0.2184 0.2193 0.2222 C -0.0953 -0.0226 0.1263 C -0.1247 -0.1728 -0.2646 H 0.2374 0.2369 0.2369 C -0.1905 -0.2246 -0.3115 H 0.2209 0.2210 0.2210 C -0.3148 -0.2991 -0.2446 H 0.2304 0.2304 0.2304 C -0.3438 -0.3187 -0.2773 H 0.2219 0.2218 0.2218 C 0.5879 0.5618 0.4869 O -0.9082 -0.9015 -0.8961 H 0.2233 0.2234 0.2234 H 0.2229 0.2235 0.2262 H 0.2022 0.2021 0.2021 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.2450 0.1301 -0.0322 0.2793 0.7670 1 -> 3 0.2183 0.0441 -0.1416 0.2639 0.3630 2 -> 3 -0.1221 -0.0475 0.0439 0.1382 0.2116 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.1635 -0.4152 0.2466 0.5098 -0.3229 1 -> 3 0.2489 -0.4946 0.1644 0.5776 0.0722 2 -> 3 -0.1077 0.2380 -0.1107 0.2837 -0.0498 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 2.0952 -0.8106 0.0265 4.9714 1.0454 -0.6231 5.5896 1 -> 3 5.1694 -3.2232 -1.7766 12.1190 1.9591 -0.0528 13.8195 2 -> 3 -2.3698 1.6338 0.8123 -6.1064 -0.7426 0.1935 6.8427 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0508054452 1.44 2 0.0154860863 1.42 3 0.0083140497 1.52 4 0.0035840584 1.31 5 0.0019518799 1.26 6 0.0006915718 1.23 7 0.0003021257 1.14 8 0.0001079326 1.12 9 0.0000381592 1.03 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 75.47 sec ---------------------------- Energy calculation finished, energy: -7.613857353E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 23 Energy 3.4164E-04 Target: 1.0000E-06 converged? no Max step 5.5432E-02 Target: 1.8000E-03 converged? no RMS step 1.1983E-03 Target: 1.2000E-03 converged? yes Max grad 1.5260E-03 Target: 4.5000E-04 converged? no RMS grad 4.5617E-05 Target: 3.0000E-04 converged? yes Predicted step length 2.2787E-01 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 23 is 1.503e-02 DFTD Energy: -0.2241593 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 1.10e-02 <<< >>> Purifying P... IDMP = 1.59e-04 <<< >>> Purifying P... IDMP = 4.30e-08 <<< >>> Purifying P... IDMP = 1.42e-14 <<< 1 0.2998395533 -757.1732842124 -757.1732842124 0.92 ------------------------------------------------------------------------ FINAL ENERGY: -757.1732842124 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8277638068 DISPERSION CONTRIBUTION TO ENERGY: -0.2241593197 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.141026, -0.017733, 0.485635} ANGS QM DIPOLE MOMENT: {21.836920, 7.480330, 2.023216} (|D| = 23.171099) DEBYE MM DIPOLE MOMENT: {6.172675, 28.329702, -23.653237} (|D| = 37.418573) DEBYE TOT DIPOLE MOMENT: {28.009595, 35.810032, -21.630021} (|D| = 50.346336) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3884201612 -761.3884201612 0.0037076709 2.47 2 -761.3885854692 -0.0001653080 0.0015414420 2.06 3 -761.3886045902 -0.0000191209 0.0008340580 1.92 4 -761.3886089338 -0.0000043437 0.0002905502 1.81 5 -761.3886097335 -0.0000007997 0.0001286168 1.82 6 -761.3886100065 -0.0000002729 0.0001080584 1.65 7 -761.3886101510 -0.0000001445 0.0000839478 1.69 8 -761.3886102269 -0.0000000759 0.0000662580 1.65 9 -761.3886102879 -0.0000000610 0.0000437808 1.73 10 -761.3886103220 -0.0000000341 0.0000216848 1.61 11 -761.3886103311 -0.0000000091 0.0000090780 1.54 12 -761.3886103331 -0.0000000020 0.0000032570 1.44 13 -761.3886103334 -0.0000000004 0.0000014572 1.37 14 -761.3886103335 -0.0000000000 0.0000005424 1.28 Canonicalizing Orbitals... State Averaged Energy: -761.3886103339 Singlet state 1 energy: -761.45386121482761 Singlet state 1 weight: 0.33333333333333 0.97347121392349 X56 X57 -0.15220027575170 X56 X58 -0.11680085279243 X57 X58 -0.08531774407683 X56 A57 B58 -0.08531774407683 X56 B57 A58 -0.02202226589710 A56 X57 B58 -0.02202226589710 B56 X57 A58 Singlet state 2 energy: -761.38597467297666 Singlet state 2 weight: 0.33333333333333 0.63540108485946 X56 A57 B58 0.63540108485946 X56 B57 A58 0.23517290968739 X56 X58 0.18282074909384 A56 B57 X58 0.18282074909384 B56 A57 X58 0.14219450071062 A56 X57 B58 0.14219450071062 B56 X57 A58 0.14149559890809 X56 X57 -0.09959024096011 X57 X58 Singlet state 3 energy: -761.32599511379385 Singlet state 3 weight: 0.33333333333333 -0.65149347756143 X56 X58 -0.40959537235950 A56 X57 B58 -0.40959537235950 B56 X57 A58 0.25361194377784 A56 B57 X58 0.25361194377784 B56 A57 X58 0.23003686040830 X57 X58 0.16457846366666 X56 A57 B58 0.16457846366666 X56 B57 A58 -0.06551622678748 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.45386121 2 singlet -761.38597467 0.06788654 1.84728649 671.16942368 3 singlet -761.32599511 0.12786610 3.47941306 356.33659587 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 16.6463 4.4874 2.1831 17.3782 2 16.7041 4.3520 2.7603 17.4810 3 20.0787 6.7011 2.7710 21.3480 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -3.0459 -1.5390 0.5349 3.4543 0.5400 1 -> 3 -1.6415 -0.4133 1.0041 1.9681 0.3302 2 -> 3 1.1126 0.4067 -0.5907 1.3237 0.0701 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5607 -0.5611 -0.5599 H 0.2124 0.2107 0.2141 C -0.3263 -0.3263 -0.3265 H 0.2457 0.2457 0.2457 H 0.1970 0.1968 0.1967 C 0.5990 0.5964 0.6711 N -0.7434 -0.7047 -0.7386 N -0.6989 -0.7002 -0.7011 C 0.7646 0.6842 0.7881 O -0.8965 -0.9027 -0.8522 C 0.0037 0.1362 0.2417 C -0.1826 -0.2769 -0.5835 H 0.2190 0.2199 0.2228 C -0.0957 -0.0225 0.1265 C -0.1244 -0.1730 -0.2658 H 0.2374 0.2370 0.2369 C -0.1905 -0.2235 -0.3103 H 0.2214 0.2215 0.2215 C -0.3159 -0.2995 -0.2429 H 0.2305 0.2305 0.2305 C -0.3436 -0.3184 -0.2781 H 0.2224 0.2223 0.2224 C 0.5864 0.5609 0.4858 O -0.9101 -0.9030 -0.8975 H 0.2237 0.2237 0.2237 H 0.2232 0.2238 0.2265 H 0.2022 0.2021 0.2022 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.2450 0.1306 -0.0328 0.2796 0.7675 1 -> 3 0.2178 0.0448 -0.1426 0.2642 0.3639 2 -> 3 -0.1218 -0.0478 0.0440 0.1381 0.2118 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.1644 -0.4150 0.2440 0.5088 -0.3231 1 -> 3 0.2471 -0.4925 0.1601 0.5738 0.0697 2 -> 3 -0.1072 0.2368 -0.1088 0.2818 -0.0510 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 2.0711 -0.8450 0.0193 4.9181 1.0291 -0.6250 5.5355 1 -> 3 5.1686 -3.2577 -1.7928 12.0655 1.9714 -0.0316 13.7842 2 -> 3 -2.3532 1.6296 0.8084 -6.0283 -0.7422 0.1896 6.7656 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0511688193 1.45 2 0.0157170587 1.46 3 0.0083788440 1.39 4 0.0036370430 1.30 5 0.0019895577 1.25 6 0.0007050092 1.33 7 0.0003086468 1.24 8 0.0001103054 1.34 9 0.0000391307 1.02 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 78.47 sec ---------------------------- Energy calculation finished, energy: -7.613859747E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 24 Energy 2.3939E-04 Target: 1.0000E-06 converged? no Max step 7.7454E-02 Target: 1.8000E-03 converged? no RMS step 1.6946E-03 Target: 1.2000E-03 converged? no Max grad 3.8552E-03 Target: 4.5000E-04 converged? no RMS grad 8.9745E-05 Target: 3.0000E-04 converged? yes Predicted step length 1.1403E-01 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 24 is 7.210e-03 DFTD Energy: -0.2240452 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 1.24e-02 <<< >>> Purifying P... IDMP = 2.06e-04 <<< >>> Purifying P... IDMP = 7.21e-08 <<< >>> Purifying P... IDMP = 3.66e-15 <<< 1 0.3025081363 -757.1713347447 -757.1713347447 0.94 ------------------------------------------------------------------------ FINAL ENERGY: -757.1713347447 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8258143391 DISPERSION CONTRIBUTION TO ENERGY: -0.2240451732 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.141026, -0.017736, 0.485636} ANGS QM DIPOLE MOMENT: {21.802923, 7.484196, 2.004822} (|D| = 23.138711) DEBYE MM DIPOLE MOMENT: {6.199008, 28.335356, -23.635161} (|D| = 37.415784) DEBYE TOT DIPOLE MOMENT: {28.001931, 35.819552, -21.630339} (|D| = 50.348982) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3888318303 -761.3888318303 0.0016816845 2.36 2 -761.3888862336 -0.0000544034 0.0008892185 2.05 3 -761.3888920759 -0.0000058422 0.0003271759 2.01 4 -761.3888934209 -0.0000013450 0.0002029761 1.80 5 -761.3888936728 -0.0000002519 0.0000696552 1.68 6 -761.3888937707 -0.0000000979 0.0000574830 1.69 7 -761.3888938183 -0.0000000476 0.0000446650 1.56 8 -761.3888938417 -0.0000000235 0.0000349173 1.54 9 -761.3888938579 -0.0000000162 0.0000242055 1.49 10 -761.3888938676 -0.0000000096 0.0000135068 1.51 11 -761.3888938711 -0.0000000035 0.0000062188 1.47 12 -761.3888938719 -0.0000000008 0.0000026004 1.46 13 -761.3888938721 -0.0000000002 0.0000008917 1.30 Canonicalizing Orbitals... State Averaged Energy: -761.3888938720 Singlet state 1 energy: -761.45427710488082 Singlet state 1 weight: 0.33333333333333 0.97348912502093 X56 X57 -0.15164732223035 X56 X58 -0.11691583862626 X57 X58 -0.08557173926439 X56 A57 B58 -0.08557173926439 X56 B57 A58 -0.02224141751312 A56 X57 B58 -0.02224141751312 B56 X57 A58 Singlet state 2 energy: -761.38627873238670 Singlet state 2 weight: 0.33333333333333 0.63552278840246 X56 A57 B58 0.63552278840246 X56 B57 A58 0.23388946068832 X56 X58 0.18314131171985 A56 B57 X58 0.18314131171985 B56 A57 X58 0.14243018790785 A56 X57 B58 0.14243018790785 B56 X57 A58 0.14164301985632 X56 X57 -0.09899671194222 X57 X58 Singlet state 3 energy: -761.32612577864393 Singlet state 3 weight: 0.33333333333333 -0.65161733467475 X56 X58 -0.40997251182336 A56 X57 B58 -0.40997251182336 B56 X57 A58 0.25292031209431 A56 B57 X58 0.25292031209431 B56 A57 X58 0.23057190826665 X57 X58 0.16413354716360 X56 A57 B58 0.16413354716360 X56 B57 A58 -0.06526493866818 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.45427710 2 singlet -761.38627873 0.06799837 1.85032955 670.06561332 3 singlet -761.32612578 0.12815133 3.48717444 355.54350086 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 16.6380 4.4916 2.1525 17.3676 2 16.7237 4.3711 2.7202 17.4983 3 20.0541 6.6979 2.7271 21.3182 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -3.0409 -1.5418 0.5389 3.4518 0.5401 1 -> 3 -1.6361 -0.4137 1.0052 1.9643 0.3297 2 -> 3 1.1062 0.4050 -0.5913 1.3180 0.0697 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5598 -0.5601 -0.5590 H 0.2119 0.2102 0.2136 C -0.3256 -0.3256 -0.3259 H 0.2454 0.2454 0.2454 H 0.1970 0.1968 0.1966 C 0.5992 0.5973 0.6708 N -0.7410 -0.7033 -0.7362 N -0.7000 -0.7013 -0.7022 C 0.7640 0.6842 0.7874 O -0.8954 -0.9013 -0.8510 C 0.0017 0.1350 0.2410 C -0.1816 -0.2765 -0.5842 H 0.2192 0.2201 0.2230 C -0.0964 -0.0232 0.1270 C -0.1237 -0.1723 -0.2650 H 0.2374 0.2369 0.2369 C -0.1905 -0.2238 -0.3110 H 0.2215 0.2216 0.2217 C -0.3156 -0.2994 -0.2441 H 0.2306 0.2306 0.2307 C -0.3442 -0.3188 -0.2768 H 0.2229 0.2228 0.2229 C 0.5862 0.5605 0.4857 O -0.9114 -0.9045 -0.8988 H 0.2232 0.2232 0.2232 H 0.2229 0.2235 0.2261 H 0.2022 0.2021 0.2022 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.2451 0.1311 -0.0332 0.2799 0.7681 1 -> 3 0.2175 0.0450 -0.1430 0.2642 0.3631 2 -> 3 -0.1216 -0.0480 0.0442 0.1380 0.2109 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.1664 -0.4166 0.2433 0.5104 -0.3223 1 -> 3 0.2487 -0.4943 0.1600 0.5760 0.0698 2 -> 3 -0.1080 0.2374 -0.1085 0.2824 -0.0506 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 2.0917 -0.8315 0.0249 4.9455 1.0416 -0.6203 5.5673 1 -> 3 5.1791 -3.2575 -1.8005 12.0400 1.9842 -0.0354 13.7686 2 -> 3 -2.3511 1.6345 0.8127 -6.0088 -0.7442 0.1869 6.7494 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0509927093 1.46 2 0.0156140191 1.42 3 0.0083687946 1.73 4 0.0036196079 1.27 5 0.0019725960 1.22 6 0.0006970171 1.25 7 0.0003045247 1.12 8 0.0001085577 1.13 9 0.0000383636 1.45 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 75.49 sec ---------------------------- Energy calculation finished, energy: -7.613862787E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 25 Energy 3.0406E-04 Target: 1.0000E-06 converged? no Max step 3.7777E-02 Target: 1.8000E-03 converged? no RMS step 8.4800E-04 Target: 1.2000E-03 converged? yes Max grad 1.5806E-03 Target: 4.5000E-04 converged? no RMS grad 3.9379E-05 Target: 3.0000E-04 converged? yes Predicted step length 8.2652E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 25 is 5.722e-03 DFTD Energy: -0.2240541 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 1.31e-02 <<< >>> Purifying P... IDMP = 2.28e-04 <<< >>> Purifying P... IDMP = 8.94e-08 <<< >>> Purifying P... IDMP = 3.09e-14 <<< 1 0.3039201136 -757.1712948433 -757.1712948433 0.98 ------------------------------------------------------------------------ FINAL ENERGY: -757.1712948433 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8257744377 DISPERSION CONTRIBUTION TO ENERGY: -0.2240540798 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.141027, -0.017743, 0.485636} ANGS QM DIPOLE MOMENT: {21.781799, 7.501017, 1.987873} (|D| = 23.122795) DEBYE MM DIPOLE MOMENT: {6.207712, 28.385710, -23.609914} (|D| = 37.439448) DEBYE TOT DIPOLE MOMENT: {27.989511, 35.886727, -21.622041} (|D| = 50.386333) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3890781302 -761.3890781302 0.0016075752 2.63 2 -761.3891005665 -0.0000224363 0.0005774983 2.01 3 -761.3891030824 -0.0000025160 0.0002799798 1.73 4 -761.3891035937 -0.0000005113 0.0000891631 1.85 5 -761.3891036885 -0.0000000948 0.0000419657 2.08 6 -761.3891037204 -0.0000000319 0.0000347708 1.59 7 -761.3891037388 -0.0000000184 0.0000279264 1.63 8 -761.3891037495 -0.0000000107 0.0000212604 1.45 9 -761.3891037566 -0.0000000071 0.0000144760 1.45 10 -761.3891037609 -0.0000000043 0.0000066572 1.58 11 -761.3891037617 -0.0000000008 0.0000031712 1.34 12 -761.3891037619 -0.0000000002 0.0000015061 1.36 13 -761.3891037620 -0.0000000001 0.0000005931 1.21 Canonicalizing Orbitals... State Averaged Energy: -761.3891037618 Singlet state 1 energy: -761.45455462063910 Singlet state 1 weight: 0.33333333333333 0.97355856300051 X56 X57 -0.15146629480311 X56 X58 -0.11695686693064 X57 X58 -0.08531514746334 X56 A57 B58 -0.08531514746334 X56 B57 A58 -0.02222442162552 A56 X57 B58 -0.02222442162552 B56 X57 A58 Singlet state 2 energy: -761.38644473227669 Singlet state 2 weight: 0.33333333333333 0.63567720378832 X56 A57 B58 0.63567720378832 X56 B57 A58 0.23320694127869 X56 X58 0.18354073044594 A56 B57 X58 0.18354073044594 B56 A57 X58 0.14212582698598 A56 X57 B58 0.14212582698598 B56 X57 A58 0.14121657628444 X56 X57 -0.09862801544947 X57 X58 Singlet state 3 energy: -761.32631193257191 Singlet state 3 weight: 0.33333333333333 -0.65217587358624 X56 X58 -0.41017462773676 A56 X57 B58 -0.41017462773676 B56 X57 A58 0.25200268537230 A56 B57 X58 0.25200268537230 B56 A57 X58 0.23083767809356 X57 X58 0.16373685266196 X56 A57 B58 0.16373685266196 X56 B57 A58 -0.06529873733408 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.45455462 2 singlet -761.38644473 0.06810989 1.85336405 668.96851934 3 singlet -761.32631193 0.12824269 3.48966052 355.29020685 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 16.6248 4.5060 2.1314 17.3560 2 16.7126 4.3870 2.6963 17.4879 3 20.0276 6.7086 2.7019 21.2934 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -3.0388 -1.5452 0.5400 3.4516 0.5410 1 -> 3 -1.6303 -0.4137 1.0048 1.9592 0.3282 2 -> 3 1.1051 0.4063 -0.5919 1.3178 0.0696 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5596 -0.5599 -0.5588 H 0.2118 0.2101 0.2135 C -0.3253 -0.3253 -0.3256 H 0.2451 0.2451 0.2451 H 0.1969 0.1967 0.1966 C 0.5994 0.5975 0.6709 N -0.7407 -0.7031 -0.7360 N -0.7008 -0.7021 -0.7029 C 0.7640 0.6843 0.7872 O -0.8941 -0.9000 -0.8498 C 0.0012 0.1344 0.2409 C -0.1811 -0.2761 -0.5849 H 0.2192 0.2202 0.2230 C -0.0981 -0.0246 0.1264 C -0.1232 -0.1716 -0.2639 H 0.2374 0.2370 0.2369 C -0.1902 -0.2237 -0.3107 H 0.2215 0.2216 0.2217 C -0.3154 -0.2995 -0.2450 H 0.2308 0.2308 0.2309 C -0.3445 -0.3190 -0.2764 H 0.2232 0.2231 0.2232 C 0.5861 0.5604 0.4859 O -0.9116 -0.9048 -0.8992 H 0.2230 0.2230 0.2230 H 0.2228 0.2234 0.2261 H 0.2021 0.2020 0.2021 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.2454 0.1316 -0.0334 0.2804 0.7698 1 -> 3 0.2170 0.0451 -0.1431 0.2638 0.3618 2 -> 3 -0.1216 -0.0482 0.0442 0.1380 0.2112 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.1680 -0.4182 0.2429 0.5119 -0.3217 1 -> 3 0.2496 -0.4951 0.1596 0.5770 0.0699 2 -> 3 -0.1087 0.2380 -0.1083 0.2831 -0.0506 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 2.0999 -0.8275 0.0263 4.9467 1.0471 -0.6208 5.5720 1 -> 3 5.1784 -3.2455 -1.8006 11.9960 1.9926 -0.0404 13.7284 2 -> 3 -2.3478 1.6325 0.8128 -5.9862 -0.7455 0.1886 6.7279 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0509869375 1.48 2 0.0156070825 1.39 3 0.0083729195 1.43 4 0.0036013223 1.31 5 0.0019592526 1.25 6 0.0006918138 1.49 7 0.0003023146 1.12 8 0.0001075773 1.17 9 0.0000378552 1.03 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 75.59 sec ---------------------------- Energy calculation finished, energy: -7.613864447E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 26 Energy 1.6600E-04 Target: 1.0000E-06 converged? no Max step 3.1730E-02 Target: 1.8000E-03 converged? no RMS step 6.1465E-04 Target: 1.2000E-03 converged? yes Max grad 7.8254E-04 Target: 4.5000E-04 converged? no RMS grad 2.9439E-05 Target: 3.0000E-04 converged? yes Predicted step length 9.8246E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 26 is 5.202e-03 DFTD Energy: -0.2240433 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 1.38e-02 <<< >>> Purifying P... IDMP = 2.49e-04 <<< >>> Purifying P... IDMP = 1.08e-07 <<< >>> Purifying P... IDMP = 3.72e-14 <<< 1 0.3050938754 -757.1714258423 -757.1714258423 0.89 ------------------------------------------------------------------------ FINAL ENERGY: -757.1714258423 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8259054367 DISPERSION CONTRIBUTION TO ENERGY: -0.2240432770 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.141027, -0.017749, 0.485637} ANGS QM DIPOLE MOMENT: {21.775240, 7.506760, 1.969614} (|D| = 23.116918) DEBYE MM DIPOLE MOMENT: {6.203771, 28.436641, -23.600887} (|D| = 37.471738) DEBYE TOT DIPOLE MOMENT: {27.979010, 35.943401, -21.631273} (|D| = 50.424846) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3892884034 -761.3892884034 0.0013756346 2.64 2 -761.3893109746 -0.0000225712 0.0004229615 1.91 3 -761.3893134194 -0.0000024448 0.0001644044 1.76 4 -761.3893138616 -0.0000004422 0.0000669095 1.65 5 -761.3893139132 -0.0000000517 0.0000231660 1.58 6 -761.3893139214 -0.0000000082 0.0000119364 1.71 7 -761.3893139234 -0.0000000020 0.0000061377 1.50 8 -761.3893139239 -0.0000000004 0.0000030440 1.72 9 -761.3893139239 -0.0000000001 0.0000018342 1.60 10 -761.3893139240 -0.0000000001 0.0000009349 1.37 Canonicalizing Orbitals... State Averaged Energy: -761.3893139241 Singlet state 1 energy: -761.45484782746246 Singlet state 1 weight: 0.33333333333333 0.97363917514602 X56 X57 -0.15134230231752 X56 X58 -0.11691220819329 X57 X58 -0.08498731140211 X56 A57 B58 -0.08498731140211 X56 B57 A58 -0.02226370086096 A56 X57 B58 -0.02226370086096 B56 X57 A58 Singlet state 2 energy: -761.38659090342389 Singlet state 2 weight: 0.33333333333333 0.63579309104852 X56 A57 B58 0.63579309104852 X56 B57 A58 0.23279890599051 X56 X58 0.18381862559902 A56 B57 X58 0.18381862559902 B56 A57 X58 0.14189135081459 A56 X57 B58 0.14189135081459 B56 X57 A58 0.14076252744829 X56 X57 -0.09838691925112 X57 X58 Singlet state 3 energy: -761.32650304142123 Singlet state 3 weight: 0.33333333333333 -0.65242475861112 X56 X58 -0.41056049081620 A56 X57 B58 -0.41056049081620 B56 X57 A58 0.25113850199451 A56 B57 X58 0.25113850199451 B56 A57 X58 0.23085980327639 X57 X58 0.16356446885272 X56 A57 B58 0.16356446885272 X56 B57 A58 -0.06540708702959 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.45484783 2 singlet -761.38659090 0.06825692 1.85736510 667.52746057 3 singlet -761.32650304 0.12834479 3.49243874 355.00757433 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 16.6280 4.5165 2.1101 17.3592 2 16.7132 4.3970 2.6740 17.4875 3 20.0096 6.7164 2.6843 21.2768 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -3.0385 -1.5477 0.5424 3.4529 0.5425 1 -> 3 -1.6273 -0.4134 1.0043 1.9565 0.3275 2 -> 3 1.1031 0.4068 -0.5910 1.3159 0.0694 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5595 -0.5598 -0.5587 H 0.2118 0.2100 0.2134 C -0.3251 -0.3251 -0.3254 H 0.2448 0.2448 0.2448 H 0.1969 0.1967 0.1966 C 0.5996 0.5977 0.6709 N -0.7403 -0.7028 -0.7355 N -0.7012 -0.7025 -0.7033 C 0.7641 0.6844 0.7870 O -0.8932 -0.8992 -0.8490 C 0.0007 0.1338 0.2405 C -0.1813 -0.2761 -0.5856 H 0.2191 0.2201 0.2230 C -0.0988 -0.0252 0.1259 C -0.1231 -0.1715 -0.2636 H 0.2375 0.2370 0.2370 C -0.1899 -0.2234 -0.3105 H 0.2217 0.2218 0.2219 C -0.3153 -0.2993 -0.2448 H 0.2313 0.2313 0.2314 C -0.3448 -0.3193 -0.2766 H 0.2235 0.2234 0.2234 C 0.5858 0.5601 0.4858 O -0.9120 -0.9052 -0.8995 H 0.2228 0.2228 0.2228 H 0.2227 0.2233 0.2260 H 0.2021 0.2020 0.2021 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.2458 0.1320 -0.0336 0.2811 0.7716 1 -> 3 0.2167 0.0451 -0.1432 0.2636 0.3610 2 -> 3 -0.1215 -0.0483 0.0441 0.1380 0.2112 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.1688 -0.4187 0.2428 0.5126 -0.3216 1 -> 3 0.2494 -0.4948 0.1592 0.5765 0.0694 2 -> 3 -0.1086 0.2376 -0.1081 0.2828 -0.0508 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 2.1069 -0.8301 0.0264 4.9578 1.0508 -0.6211 5.5856 1 -> 3 5.1817 -3.2461 -1.8031 11.9841 1.9966 -0.0348 13.7202 2 -> 3 -2.3446 1.6290 0.8115 -5.9696 -0.7451 0.1874 6.7109 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0510020273 1.44 2 0.0156162170 1.42 3 0.0083846037 1.32 4 0.0036043149 1.30 5 0.0019598632 1.22 6 0.0006910382 1.20 7 0.0003020844 1.19 8 0.0001074028 1.10 9 0.0000378265 1.00 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 69.77 sec ---------------------------- Energy calculation finished, energy: -7.613865909E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 27 Energy 1.4617E-04 Target: 1.0000E-06 converged? no Max step 2.4909E-02 Target: 1.8000E-03 converged? no RMS step 7.3062E-04 Target: 1.2000E-03 converged? yes Max grad 1.0825E-03 Target: 4.5000E-04 converged? no RMS grad 3.4802E-05 Target: 3.0000E-04 converged? yes Predicted step length 1.7874E-01 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 27 is 1.055e-02 DFTD Energy: -0.2241976 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 1.52e-02 <<< >>> Purifying P... IDMP = 2.99e-04 <<< >>> Purifying P... IDMP = 1.66e-07 <<< >>> Purifying P... IDMP = 2.89e-15 <<< 1 0.3007094198 -757.1733604521 -757.1733604521 0.88 ------------------------------------------------------------------------ FINAL ENERGY: -757.1733604521 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8278400465 DISPERSION CONTRIBUTION TO ENERGY: -0.2241975952 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.141028, -0.017754, 0.485642} ANGS QM DIPOLE MOMENT: {21.781322, 7.532454, 1.936019} (|D| = 23.128165) DEBYE MM DIPOLE MOMENT: {6.192278, 28.451423, -23.585581} (|D| = 37.471421) DEBYE TOT DIPOLE MOMENT: {27.973600, 35.983877, -21.649562} (|D| = 50.458550) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3894549253 -761.3894549253 0.0020426655 2.43 2 -761.3895449473 -0.0000900220 0.0007191419 2.01 3 -761.3895543355 -0.0000093882 0.0003373740 1.96 4 -761.3895561185 -0.0000017829 0.0001738263 2.03 5 -761.3895563714 -0.0000002529 0.0000664384 1.81 6 -761.3895564373 -0.0000000660 0.0000475587 1.58 7 -761.3895564646 -0.0000000273 0.0000255191 1.57 8 -761.3895564750 -0.0000000104 0.0000181281 1.48 9 -761.3895564804 -0.0000000053 0.0000138083 1.45 10 -761.3895564833 -0.0000000030 0.0000093164 1.46 11 -761.3895564845 -0.0000000012 0.0000060150 1.48 12 -761.3895564851 -0.0000000006 0.0000034746 1.42 13 -761.3895564854 -0.0000000003 0.0000012969 1.39 14 -761.3895564855 -0.0000000001 0.0000003845 1.35 Canonicalizing Orbitals... State Averaged Energy: -761.3895564852 Singlet state 1 energy: -761.45516627663937 Singlet state 1 weight: 0.33333333333333 0.97380366690175 X56 X57 -0.15153001476817 X56 X58 -0.11666685250497 X57 X58 -0.08413800246056 X56 A57 B58 -0.08413800246056 X56 B57 A58 -0.02193711482799 A56 X57 B58 -0.02193711482799 B56 X57 A58 Singlet state 2 energy: -761.38669502987898 Singlet state 2 weight: 0.33333333333333 0.63609528599714 X56 A57 B58 0.63609528599714 X56 B57 A58 0.23347109317997 X56 X58 0.18377471973660 A56 B57 X58 0.18377471973660 B56 A57 X58 0.14046929402935 A56 X57 B58 0.14046929402935 B56 X57 A58 0.13981482934871 X56 X57 -0.09848398879633 X57 X58 Singlet state 3 energy: -761.32680814909952 Singlet state 3 weight: 0.33333333333333 -0.65280823499866 X56 X58 -0.41098926972254 A56 X57 B58 -0.41098926972254 B56 X57 A58 0.25043482786159 A56 B57 X58 0.25043482786159 B56 A57 X58 0.23017553183287 X57 X58 0.16323939060967 X56 A57 B58 0.16323939060967 X56 B57 A58 -0.06562674686359 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.45516628 2 singlet -761.38669503 0.06847125 1.86319711 665.43802436 3 singlet -761.32680815 0.12835813 3.49280178 354.97067496 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 16.6716 4.5551 2.0768 17.4070 2 16.7171 4.4149 2.6509 17.4923 3 20.0213 6.7500 2.6566 21.2949 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -3.0402 -1.5555 0.5440 3.4581 0.5459 1 -> 3 -1.6219 -0.4148 1.0033 1.9517 0.3260 2 -> 3 1.1030 0.4108 -0.5912 1.3171 0.0693 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5601 -0.5604 -0.5593 H 0.2121 0.2104 0.2138 C -0.3251 -0.3251 -0.3254 H 0.2445 0.2445 0.2445 H 0.1968 0.1966 0.1965 C 0.6002 0.5976 0.6719 N -0.7424 -0.7040 -0.7375 N -0.7015 -0.7027 -0.7037 C 0.7655 0.6848 0.7878 O -0.8934 -0.8999 -0.8494 C 0.0027 0.1346 0.2413 C -0.1812 -0.2752 -0.5863 H 0.2192 0.2203 0.2231 C -0.1007 -0.0265 0.1253 C -0.1226 -0.1706 -0.2624 H 0.2380 0.2375 0.2375 C -0.1890 -0.2225 -0.3099 H 0.2222 0.2222 0.2223 C -0.3154 -0.2992 -0.2450 H 0.2323 0.2323 0.2323 C -0.3459 -0.3201 -0.2768 H 0.2237 0.2236 0.2237 C 0.5849 0.5593 0.4850 O -0.9129 -0.9061 -0.9005 H 0.2230 0.2230 0.2230 H 0.2230 0.2236 0.2263 H 0.2021 0.2020 0.2020 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.2466 0.1330 -0.0339 0.2822 0.7756 1 -> 3 0.2161 0.0455 -0.1431 0.2632 0.3598 2 -> 3 -0.1215 -0.0488 0.0440 0.1382 0.2125 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.1707 -0.4200 0.2428 0.5142 -0.3209 1 -> 3 0.2503 -0.4959 0.1591 0.5779 0.0684 2 -> 3 -0.1093 0.2380 -0.1082 0.2833 -0.0516 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 2.1063 -0.8415 0.0258 4.9366 1.0519 -0.6336 5.5698 1 -> 3 5.1835 -3.2389 -1.8057 11.9376 2.0065 -0.0284 13.6804 2 -> 3 -2.3343 1.6207 0.8075 -5.9254 -0.7429 0.1885 6.6652 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0512542798 1.45 2 0.0157369150 1.42 3 0.0083936372 1.32 4 0.0035859209 1.27 5 0.0019537481 1.26 6 0.0006902396 1.18 7 0.0003028437 1.20 8 0.0001075223 1.32 9 0.0000378555 1.16 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 76.45 sec ---------------------------- Energy calculation finished, energy: -7.613866950E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 28 Energy 1.0413E-04 Target: 1.0000E-06 converged? no Max step 5.2159E-02 Target: 1.8000E-03 converged? no RMS step 1.3292E-03 Target: 1.2000E-03 converged? no Max grad 3.1611E-03 Target: 4.5000E-04 converged? no RMS grad 6.6496E-05 Target: 3.0000E-04 converged? yes Predicted step length 5.3702E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 28 is 2.711e-03 DFTD Energy: -0.2240993 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 1.57e-02 <<< >>> Purifying P... IDMP = 3.18e-04 <<< >>> Purifying P... IDMP = 1.91e-07 <<< >>> Purifying P... IDMP = 3.11e-15 <<< 1 0.3013520168 -757.1729563497 -757.1729563497 0.96 ------------------------------------------------------------------------ FINAL ENERGY: -757.1729563497 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8274359441 DISPERSION CONTRIBUTION TO ENERGY: -0.2240992762 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.141028, -0.017755, 0.485646} ANGS QM DIPOLE MOMENT: {21.786733, 7.530329, 1.918269} (|D| = 23.131090) DEBYE MM DIPOLE MOMENT: {6.174684, 28.452581, -23.606023} (|D| = 37.482268) DEBYE TOT DIPOLE MOMENT: {27.961417, 35.982910, -21.687754} (|D| = 50.467507) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3897090096 -761.3897090096 0.0009481375 2.37 2 -761.3897220295 -0.0000130200 0.0003608788 1.80 3 -761.3897232942 -0.0000012647 0.0001374107 1.84 4 -761.3897235789 -0.0000002847 0.0000810311 1.64 5 -761.3897236283 -0.0000000495 0.0000399616 2.17 6 -761.3897236503 -0.0000000219 0.0000248913 1.65 7 -761.3897236620 -0.0000000118 0.0000160895 1.86 8 -761.3897236676 -0.0000000056 0.0000096658 1.52 9 -761.3897236700 -0.0000000024 0.0000071115 1.41 10 -761.3897236710 -0.0000000010 0.0000047205 1.37 11 -761.3897236714 -0.0000000004 0.0000030810 1.42 12 -761.3897236714 -0.0000000000 0.0000019227 1.33 13 -761.3897236714 0.0000000000 0.0000009463 1.22 Canonicalizing Orbitals... State Averaged Energy: -761.3897236716 Singlet state 1 energy: -761.45536245122878 Singlet state 1 weight: 0.33333333333333 0.97376607583062 X56 X57 -0.15155432619251 X56 X58 -0.11663275210673 X57 X58 -0.08429486147855 X56 A57 B58 -0.08429486147855 X56 B57 A58 -0.02218479880376 A56 X57 B58 -0.02218479880376 B56 X57 A58 Singlet state 2 energy: -761.38684397948850 Singlet state 2 weight: 0.33333333333333 0.63602636773119 X56 A57 B58 0.63602636773119 X56 B57 A58 0.23333033782717 X56 X58 0.18389223645763 A56 B57 X58 0.18389223645763 B56 A57 X58 0.14059395548723 A56 X57 B58 0.14059395548723 B56 X57 A58 0.14010971990101 X56 X57 -0.09849420816570 X57 X58 Singlet state 3 energy: -761.32696458409623 Singlet state 3 weight: 0.33333333333333 -0.65249405702837 X56 X58 -0.41130602714730 A56 X57 B58 -0.41130602714730 B56 X57 A58 0.25023959410282 A56 B57 X58 0.25023959410282 B56 A57 X58 0.23022453822379 X57 X58 0.16331789697054 X56 A57 B58 0.16331789697054 X56 B57 A58 -0.06570914511432 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.45536245 2 singlet -761.38684398 0.06851847 1.86448217 664.97938458 3 singlet -761.32696458 0.12839787 3.49388315 354.86081029 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 16.6984 4.5652 2.0551 17.4328 2 16.7352 4.4216 2.6299 17.5081 3 20.0238 6.7548 2.6436 21.2972 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -3.0401 -1.5565 0.5475 3.4590 0.5465 1 -> 3 -1.6233 -0.4156 1.0050 1.9540 0.3268 2 -> 3 1.0993 0.4098 -0.5898 1.3131 0.0688 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5597 -0.5600 -0.5589 H 0.2120 0.2102 0.2136 C -0.3250 -0.3250 -0.3252 H 0.2445 0.2445 0.2445 H 0.1969 0.1967 0.1966 C 0.6003 0.5978 0.6716 N -0.7413 -0.7032 -0.7364 N -0.7014 -0.7026 -0.7036 C 0.7654 0.6847 0.7876 O -0.8934 -0.8999 -0.8495 C 0.0020 0.1335 0.2407 C -0.1814 -0.2750 -0.5866 H 0.2191 0.2203 0.2231 C -0.0999 -0.0258 0.1257 C -0.1230 -0.1711 -0.2633 H 0.2380 0.2375 0.2374 C -0.1893 -0.2229 -0.3104 H 0.2222 0.2223 0.2224 C -0.3150 -0.2987 -0.2436 H 0.2327 0.2327 0.2327 C -0.3455 -0.3197 -0.2764 H 0.2238 0.2238 0.2238 C 0.5843 0.5587 0.4843 O -0.9142 -0.9071 -0.9012 H 0.2228 0.2228 0.2228 H 0.2228 0.2234 0.2261 H 0.2022 0.2021 0.2022 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.2467 0.1331 -0.0342 0.2823 0.7756 1 -> 3 0.2162 0.0455 -0.1433 0.2634 0.3601 2 -> 3 -0.1212 -0.0487 0.0440 0.1379 0.2116 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.1710 -0.4197 0.2428 0.5142 -0.3207 1 -> 3 0.2501 -0.4955 0.1590 0.5774 0.0680 2 -> 3 -0.1090 0.2372 -0.1079 0.2824 -0.0515 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 2.1189 -0.8448 0.0261 4.9669 1.0580 -0.6276 5.6025 1 -> 3 5.1980 -3.2586 -1.8147 11.9682 2.0118 -0.0192 13.7192 2 -> 3 -2.3353 1.6226 0.8086 -5.9234 -0.7437 0.1840 6.6643 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0511896832 1.60 2 0.0157247996 1.49 3 0.0084125338 1.34 4 0.0036127206 1.37 5 0.0019669825 1.29 6 0.0006929383 1.21 7 0.0003037337 1.21 8 0.0001077899 1.17 9 0.0000381016 1.03 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 75.06 sec ---------------------------- Energy calculation finished, energy: -7.613868440E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 29 Energy 1.4895E-04 Target: 1.0000E-06 converged? no Max step 1.2382E-02 Target: 1.8000E-03 converged? no RMS step 3.9937E-04 Target: 1.2000E-03 converged? yes Max grad 1.1406E-03 Target: 4.5000E-04 converged? no RMS grad 2.8163E-05 Target: 3.0000E-04 converged? yes Predicted step length 5.9266E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 29 is 2.802e-03 **** resetting density **** DFTD Energy: -0.2240453 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 1.04e-14 <<< 1 0.2983713575 -757.1827892988 -757.1827892988 0.85 ------------------------------------------------------------------------ FINAL ENERGY: -757.1827892988 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8372688932 DISPERSION CONTRIBUTION TO ENERGY: -0.2240452592 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.141028, -0.017753, 0.485650} ANGS QM DIPOLE MOMENT: {21.564731, 7.387022, 2.042851} (|D| = 22.886218) DEBYE MM DIPOLE MOMENT: {6.155228, 28.428798, -23.625611} (|D| = 37.473362) DEBYE TOT DIPOLE MOMENT: {27.719959, 35.815820, -21.582760} (|D| = 50.169559) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3898297723 -761.3898297723 0.0006829095 2.39 2 -761.3898393406 -0.0000095683 0.0002031555 1.90 3 -761.3898403114 -0.0000009708 0.0000948060 1.64 4 -761.3898404982 -0.0000001868 0.0000493136 1.72 5 -761.3898405311 -0.0000000329 0.0000266855 1.56 6 -761.3898405422 -0.0000000111 0.0000173261 1.52 7 -761.3898405482 -0.0000000060 0.0000125469 1.56 8 -761.3898405513 -0.0000000031 0.0000068412 1.50 9 -761.3898405525 -0.0000000012 0.0000049880 1.50 10 -761.3898405530 -0.0000000006 0.0000033043 1.36 11 -761.3898405532 -0.0000000001 0.0000021900 1.30 12 -761.3898405532 0.0000000000 0.0000014817 1.17 13 -761.3898405531 0.0000000000 0.0000007994 1.13 Canonicalizing Orbitals... State Averaged Energy: -761.3898405534 Singlet state 1 energy: -761.45549636235398 Singlet state 1 weight: 0.33333333333333 0.97374352805483 X56 X57 -0.15165301777025 X56 X58 -0.11655346820324 X57 X58 -0.08436034778320 X56 A57 B58 -0.08436034778320 X56 B57 A58 -0.02231365687148 A56 X57 B58 -0.02231365687148 B56 X57 A58 Singlet state 2 energy: -761.38693566614575 Singlet state 2 weight: 0.33333333333333 0.63598997520129 X56 A57 B58 0.63598997520129 X56 B57 A58 0.23348384033857 X56 X58 0.18387441309561 A56 B57 X58 0.18387441309561 B56 A57 X58 0.14051914010488 A56 X57 B58 0.14051914010488 B56 X57 A58 0.14031235072966 X56 X57 -0.09859201978996 X57 X58 Singlet state 3 energy: -761.32708963172979 Singlet state 3 weight: 0.33333333333333 -0.65222026783727 X56 X58 -0.41154020877039 A56 X57 B58 -0.41154020877039 B56 X57 A58 0.25020009622280 A56 B57 X58 0.25020009622280 B56 A57 X58 0.23010139721653 X57 X58 0.16340530860376 X56 A57 B58 0.16340530860376 X56 B57 A58 -0.06579222060513 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.45549636 2 singlet -761.38693567 0.06856070 1.86563116 664.56984380 3 singlet -761.32708963 0.12840673 3.49412434 354.83631542 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 16.7309 4.5728 2.0374 17.4638 2 16.7540 4.4230 2.6153 17.5242 3 20.0373 6.7595 2.6334 21.3100 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -3.0409 -1.5579 0.5499 3.4607 0.5474 1 -> 3 -1.6250 -0.4160 1.0063 1.9561 0.3275 2 -> 3 1.0970 0.4092 -0.5888 1.3105 0.0685 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5594 -0.5598 -0.5587 H 0.2119 0.2102 0.2136 C -0.3249 -0.3249 -0.3252 H 0.2445 0.2445 0.2445 H 0.1970 0.1968 0.1967 C 0.6005 0.5979 0.6715 N -0.7409 -0.7030 -0.7360 N -0.7012 -0.7024 -0.7034 C 0.7655 0.6847 0.7877 O -0.8939 -0.9005 -0.8501 C 0.0021 0.1332 0.2406 C -0.1816 -0.2747 -0.5867 H 0.2192 0.2204 0.2231 C -0.0992 -0.0252 0.1263 C -0.1233 -0.1715 -0.2639 H 0.2381 0.2376 0.2375 C -0.1895 -0.2231 -0.3109 H 0.2223 0.2223 0.2224 C -0.3148 -0.2983 -0.2425 H 0.2329 0.2329 0.2330 C -0.3454 -0.3194 -0.2762 H 0.2239 0.2239 0.2239 C 0.5838 0.5583 0.4836 O -0.9152 -0.9080 -0.9017 H 0.2227 0.2227 0.2227 H 0.2227 0.2233 0.2260 H 0.2023 0.2022 0.2022 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.2467 0.1333 -0.0343 0.2825 0.7760 1 -> 3 0.2163 0.0456 -0.1435 0.2635 0.3606 2 -> 3 -0.1210 -0.0487 0.0440 0.1377 0.2111 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.1713 -0.4195 0.2432 0.5143 -0.3205 1 -> 3 0.2501 -0.4954 0.1593 0.5774 0.0675 2 -> 3 -0.1088 0.2366 -0.1079 0.2819 -0.0515 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 2.1264 -0.8499 0.0264 4.9865 1.0619 -0.6253 5.6239 1 -> 3 5.2088 -3.2743 -1.8221 11.9943 2.0141 -0.0108 13.7511 2 -> 3 -2.3348 1.6234 0.8090 -5.9210 -0.7430 0.1805 6.6622 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0511823715 1.42 2 0.0157372124 1.38 3 0.0084269513 1.32 4 0.0036337933 1.33 5 0.0019787859 1.21 6 0.0006960335 1.26 7 0.0003049854 1.11 8 0.0001081945 1.11 9 0.0000383801 1.16 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 73.19 sec ---------------------------- Energy calculation finished, energy: -7.613869357E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 30 Energy 9.1687E-05 Target: 1.0000E-06 converged? no Max step 1.3116E-02 Target: 1.8000E-03 converged? no RMS step 4.4074E-04 Target: 1.2000E-03 converged? yes Max grad 6.2834E-04 Target: 4.5000E-04 converged? no RMS grad 2.3217E-05 Target: 3.0000E-04 converged? yes Predicted step length 8.6598E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 30 is 5.531e-03 DFTD Energy: -0.2240141 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 1.47e-03 <<< >>> Purifying P... IDMP = 2.47e-06 <<< >>> Purifying P... IDMP = 1.06e-11 <<< >>> Purifying P... IDMP = 1.11e-15 <<< 1 0.2968516365 -757.1829647011 -757.1829647011 0.93 ------------------------------------------------------------------------ FINAL ENERGY: -757.1829647011 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8374442955 DISPERSION CONTRIBUTION TO ENERGY: -0.2240141175 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.141030, -0.017755, 0.485655} ANGS QM DIPOLE MOMENT: {21.570075, 7.396371, 2.017505} (|D| = 22.892024) DEBYE MM DIPOLE MOMENT: {6.137369, 28.412310, -23.630898} (|D| = 37.461260) DEBYE TOT DIPOLE MOMENT: {27.707444, 35.808682, -21.613393} (|D| = 50.170738) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3899476122 -761.3899476122 0.0008765614 2.56 2 -761.3899641050 -0.0000164927 0.0002905128 1.91 3 -761.3899658203 -0.0000017154 0.0001209365 1.87 4 -761.3899661045 -0.0000002841 0.0000391000 1.78 5 -761.3899661297 -0.0000000252 0.0000219427 1.75 6 -761.3899661348 -0.0000000051 0.0000089123 1.45 7 -761.3899661364 -0.0000000016 0.0000058802 1.49 8 -761.3899661370 -0.0000000005 0.0000037173 1.54 9 -761.3899661372 -0.0000000002 0.0000025983 1.27 10 -761.3899661373 -0.0000000001 0.0000012312 1.27 11 -761.3899661372 0.0000000000 0.0000005514 1.59 Canonicalizing Orbitals... State Averaged Energy: -761.3899661375 Singlet state 1 energy: -761.45563791733571 Singlet state 1 weight: 0.33333333333333 0.97373394955180 X56 X57 -0.15177398805302 X56 X58 -0.11647550872016 X57 X58 -0.08434269129364 X56 A57 B58 -0.08434269129364 X56 B57 A58 -0.02239852453737 A56 X57 B58 -0.02239852453737 B56 X57 A58 Singlet state 2 energy: -761.38702280160089 Singlet state 2 weight: 0.33333333333333 0.63601614637864 X56 A57 B58 0.63601614637864 X56 B57 A58 0.23357430955598 X56 X58 0.18393392324274 A56 B57 X58 0.18393392324274 B56 A57 X58 0.14041329076238 X56 X57 0.14018270263124 A56 X57 B58 0.14018270263124 B56 X57 A58 -0.09863222754829 X57 X58 Singlet state 3 energy: -761.32723769371205 Singlet state 3 weight: 0.33333333333333 -0.65217761140288 X56 X58 -0.41175505399899 A56 X57 B58 -0.41175505399899 B56 X57 A58 0.24998586866350 A56 B57 X58 0.24998586866350 B56 A57 X58 0.23000120903437 X57 X58 0.16332334484240 X56 A57 B58 0.16332334484240 X56 B57 A58 -0.06591251046819 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.45563792 2 singlet -761.38702280 0.06861512 1.86711199 664.04276495 3 singlet -761.32723769 0.12840022 3.49394728 354.85429763 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 16.7600 4.5897 2.0103 17.4930 2 16.7645 4.4307 2.5922 17.5328 3 20.0446 6.7738 2.6128 21.3189 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -3.0407 -1.5615 0.5529 3.4626 0.5484 1 -> 3 -1.6241 -0.4168 1.0081 1.9564 0.3276 2 -> 3 1.0949 0.4099 -0.5886 1.3089 0.0683 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5592 -0.5595 -0.5584 H 0.2120 0.2102 0.2136 C -0.3248 -0.3248 -0.3251 H 0.2444 0.2444 0.2444 H 0.1971 0.1969 0.1968 C 0.6007 0.5980 0.6715 N -0.7409 -0.7030 -0.7360 N -0.7011 -0.7024 -0.7033 C 0.7658 0.6846 0.7878 O -0.8944 -0.9011 -0.8506 C 0.0025 0.1329 0.2407 C -0.1814 -0.2739 -0.5868 H 0.2194 0.2205 0.2233 C -0.0993 -0.0251 0.1266 C -0.1234 -0.1715 -0.2642 H 0.2381 0.2376 0.2376 C -0.1898 -0.2234 -0.3114 H 0.2222 0.2222 0.2223 C -0.3146 -0.2980 -0.2418 H 0.2330 0.2330 0.2331 C -0.3450 -0.3190 -0.2757 H 0.2241 0.2240 0.2241 C 0.5833 0.5578 0.4831 O -0.9160 -0.9087 -0.9023 H 0.2226 0.2227 0.2226 H 0.2226 0.2232 0.2259 H 0.2023 0.2022 0.2023 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.2468 0.1336 -0.0346 0.2828 0.7769 1 -> 3 0.2161 0.0457 -0.1437 0.2635 0.3606 2 -> 3 -0.1208 -0.0488 0.0440 0.1375 0.2109 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.1726 -0.4200 0.2434 0.5152 -0.3198 1 -> 3 0.2506 -0.4956 0.1595 0.5779 0.0670 2 -> 3 -0.1091 0.2364 -0.1079 0.2818 -0.0516 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 2.1339 -0.8567 0.0270 4.9979 1.0665 -0.6236 5.6386 1 -> 3 5.2187 -3.2865 -1.8313 11.9952 2.0210 -0.0051 13.7607 2 -> 3 -2.3335 1.6245 0.8100 -5.9080 -0.7433 0.1780 6.6504 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0512062556 1.43 2 0.0157678633 1.76 3 0.0084463198 1.32 4 0.0036492883 1.38 5 0.0019870222 1.25 6 0.0006981798 1.28 7 0.0003059275 1.12 8 0.0001084252 1.06 9 0.0000385215 0.99 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 71.85 sec ---------------------------- Energy calculation finished, energy: -7.613870228E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 31 Energy 8.7135E-05 Target: 1.0000E-06 converged? no Max step 2.5082E-02 Target: 1.8000E-03 converged? no RMS step 6.4399E-04 Target: 1.2000E-03 converged? yes Max grad 8.2774E-04 Target: 4.5000E-04 converged? no RMS grad 2.8680E-05 Target: 3.0000E-04 converged? yes Predicted step length 1.7023E-01 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 31 is 9.675e-03 DFTD Energy: -0.2240265 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 4.13e-03 <<< >>> Purifying P... IDMP = 1.96e-05 <<< >>> Purifying P... IDMP = 6.17e-10 <<< >>> Purifying P... IDMP = 1.33e-15 <<< 1 0.2961243227 -757.1830468663 -757.1830468663 0.91 ------------------------------------------------------------------------ FINAL ENERGY: -757.1830468663 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8375264608 DISPERSION CONTRIBUTION TO ENERGY: -0.2240264638 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.141031, -0.017758, 0.485661} ANGS QM DIPOLE MOMENT: {21.577035, 7.399790, 1.982351} (|D| = 22.896616) DEBYE MM DIPOLE MOMENT: {6.127599, 28.414679, -23.618650} (|D| = 37.453732) DEBYE TOT DIPOLE MOMENT: {27.704634, 35.814469, -21.636298} (|D| = 50.183188) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3901505088 -761.3901505088 0.0016869911 2.69 2 -761.3902051909 -0.0000546821 0.0006179845 2.02 3 -761.3902109374 -0.0000057465 0.0002401875 1.75 4 -761.3902119036 -0.0000009662 0.0000635119 1.77 5 -761.3902119544 -0.0000000508 0.0000337803 1.57 6 -761.3902119656 -0.0000000112 0.0000187333 1.67 7 -761.3902119682 -0.0000000027 0.0000085029 1.46 8 -761.3902119689 -0.0000000007 0.0000039327 1.41 9 -761.3902119691 -0.0000000002 0.0000021440 1.40 10 -761.3902119692 -0.0000000001 0.0000013162 1.40 11 -761.3902119691 0.0000000001 0.0000006460 1.23 Canonicalizing Orbitals... State Averaged Energy: -761.3902119694 Singlet state 1 energy: -761.45594978659460 Singlet state 1 weight: 0.33333333333333 0.97379064173479 X56 X57 -0.15190514150450 X56 X58 -0.11626351996337 X57 X58 -0.08404616543789 X56 A57 B58 -0.08404616543789 X56 B57 A58 -0.02240380125053 A56 X57 B58 -0.02240380125053 B56 X57 A58 Singlet state 2 energy: -761.38717257516510 Singlet state 2 weight: 0.33333333333333 0.63612517026083 X56 A57 B58 0.63612517026083 X56 B57 A58 0.23342146471503 X56 X58 0.18414986646534 A56 B57 X58 0.18414986646534 B56 A57 X58 0.14013650497480 X56 X57 0.13973627657019 A56 X57 B58 0.13973627657019 B56 X57 A58 -0.09844244352504 X57 X58 Singlet state 3 energy: -761.32751354657489 Singlet state 3 weight: 0.33333333333333 -0.65272263577808 X56 X58 -0.41199736696856 A56 X57 B58 -0.41199736696856 B56 X57 A58 0.24892442263735 A56 B57 X58 0.24892442263735 B56 A57 X58 0.22988438389640 X57 X58 0.16327458463278 X56 A57 B58 0.16327458463278 X56 B57 A58 -0.06617215170104 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.45594979 2 singlet -761.38717258 0.06877721 1.87152284 662.47773387 3 singlet -761.32751355 0.12843624 3.49492733 354.75478855 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 16.7847 4.5977 1.9732 17.5146 2 16.7659 4.4269 2.5592 17.5283 3 20.0418 6.7823 2.5793 21.3149 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -3.0394 -1.5665 0.5577 3.4645 0.5504 1 -> 3 -1.6213 -0.4152 1.0098 1.9547 0.3271 2 -> 3 1.0936 0.4109 -0.5889 1.3083 0.0681 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5587 -0.5590 -0.5579 H 0.2120 0.2102 0.2136 C -0.3246 -0.3246 -0.3249 H 0.2442 0.2442 0.2442 H 0.1971 0.1969 0.1968 C 0.6011 0.5982 0.6718 N -0.7414 -0.7035 -0.7364 N -0.7012 -0.7025 -0.7034 C 0.7661 0.6845 0.7878 O -0.8946 -0.9015 -0.8509 C 0.0030 0.1328 0.2410 C -0.1812 -0.2730 -0.5871 H 0.2197 0.2210 0.2236 C -0.1000 -0.0254 0.1268 C -0.1231 -0.1711 -0.2640 H 0.2382 0.2377 0.2376 C -0.1903 -0.2239 -0.3119 H 0.2220 0.2220 0.2221 C -0.3148 -0.2979 -0.2415 H 0.2327 0.2327 0.2328 C -0.3447 -0.3185 -0.2753 H 0.2242 0.2242 0.2242 C 0.5829 0.5576 0.4828 O -0.9161 -0.9087 -0.9022 H 0.2225 0.2225 0.2225 H 0.2225 0.2230 0.2257 H 0.2023 0.2022 0.2023 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.2472 0.1344 -0.0350 0.2835 0.7793 1 -> 3 0.2159 0.0455 -0.1440 0.2635 0.3603 2 -> 3 -0.1207 -0.0490 0.0440 0.1375 0.2113 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.1748 -0.4210 0.2452 0.5177 -0.3189 1 -> 3 0.2510 -0.4953 0.1609 0.5782 0.0660 2 -> 3 -0.1096 0.2361 -0.1086 0.2821 -0.0521 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 2.1410 -0.8697 0.0286 5.0119 1.0717 -0.6228 5.6565 1 -> 3 5.2222 -3.2974 -1.8431 11.9805 2.0210 0.0029 13.7534 2 -> 3 -2.3276 1.6251 0.8108 -5.8877 -0.7389 0.1756 6.6300 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0512549231 1.47 2 0.0158134869 1.48 3 0.0084713066 1.34 4 0.0036656379 1.29 5 0.0019960936 1.23 6 0.0007004384 1.30 7 0.0003068547 1.12 8 0.0001085998 1.06 9 0.0000385826 1.13 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 71.26 sec ---------------------------- Energy calculation finished, energy: -7.613871726E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 32 Energy 1.4977E-04 Target: 1.0000E-06 converged? no Max step 4.3431E-02 Target: 1.8000E-03 converged? no RMS step 1.2660E-03 Target: 1.2000E-03 converged? no Max grad 1.6208E-03 Target: 4.5000E-04 converged? no RMS grad 3.4583E-05 Target: 3.0000E-04 converged? yes Predicted step length 3.0325E-01 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 32 is 2.099e-02 DFTD Energy: -0.2239780 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 8.84e-03 <<< >>> Purifying P... IDMP = 9.08e-05 <<< >>> Purifying P... IDMP = 1.44e-08 <<< >>> Purifying P... IDMP = 2.44e-15 <<< 1 0.2931789751 -757.1832853798 -757.1832853798 0.90 ------------------------------------------------------------------------ FINAL ENERGY: -757.1832853798 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8377649742 DISPERSION CONTRIBUTION TO ENERGY: -0.2239780371 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.141036, -0.017767, 0.485673} ANGS QM DIPOLE MOMENT: {21.557233, 7.430096, 1.907314} (|D| = 22.881400) DEBYE MM DIPOLE MOMENT: {6.133772, 28.407952, -23.582121} (|D| = 37.426612) DEBYE TOT DIPOLE MOMENT: {27.691005, 35.838047, -21.674806} (|D| = 50.209109) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3900709054 -761.3900709054 0.0030491336 2.38 2 -761.3902585380 -0.0001876326 0.0011031041 1.93 3 -761.3902785866 -0.0000200486 0.0004361196 1.92 4 -761.3902819437 -0.0000033571 0.0001519372 1.77 5 -761.3902821910 -0.0000002474 0.0000624219 1.73 6 -761.3902822396 -0.0000000486 0.0000325736 1.67 7 -761.3902822558 -0.0000000162 0.0000262337 2.16 8 -761.3902822625 -0.0000000067 0.0000210874 1.62 9 -761.3902822671 -0.0000000046 0.0000162699 1.55 10 -761.3902822709 -0.0000000038 0.0000104310 1.46 11 -761.3902822729 -0.0000000020 0.0000049445 1.38 12 -761.3902822735 -0.0000000006 0.0000017363 1.34 13 -761.3902822736 -0.0000000001 0.0000006932 1.27 Canonicalizing Orbitals... State Averaged Energy: -761.3902822733 Singlet state 1 energy: -761.45607751187663 Singlet state 1 weight: 0.33333333333333 0.97382346393370 X56 X57 -0.15187813659925 X56 X58 -0.11626400179123 X57 X58 -0.08384555138559 X56 A57 B58 -0.08384555138559 X56 B57 A58 -0.02254596256649 A56 X57 B58 -0.02254596256649 B56 X57 A58 Singlet state 2 energy: -761.38716452906817 Singlet state 2 weight: 0.33333333333333 0.63632012944779 X56 A57 B58 0.63632012944779 X56 B57 A58 0.23252446655280 X56 X58 0.18469807123662 A56 B57 X58 0.18469807123662 B56 A57 X58 0.13988582370253 X56 X57 0.13916036190220 A56 X57 B58 0.13916036190220 B56 X57 A58 -0.09797829766812 X57 X58 Singlet state 3 energy: -761.32760477895863 Singlet state 3 weight: 0.33333333333333 -0.65350451911436 X56 X58 -0.41226357990013 A56 X57 B58 -0.41226357990013 B56 X57 A58 0.24765573553818 A56 B57 X58 0.24765573553818 B56 A57 X58 0.23017988073661 X57 X58 0.16270276571428 X56 A57 B58 0.16270276571428 X56 B57 A58 -0.06644878287057 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.45607751 2 singlet -761.38716453 0.06891298 1.87521736 661.17252966 3 singlet -761.32760478 0.12847273 3.49592036 354.65401985 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 16.7770 4.6183 1.9167 17.5063 2 16.7501 4.4430 2.5053 17.5095 3 20.0046 6.8123 2.5231 21.2828 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -3.0344 -1.5798 0.5667 3.4676 0.5524 1 -> 3 -1.6126 -0.4156 1.0150 1.9502 0.3258 2 -> 3 1.0905 0.4142 -0.5925 1.3084 0.0680 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5577 -0.5581 -0.5570 H 0.2120 0.2103 0.2137 C -0.3241 -0.3241 -0.3244 H 0.2438 0.2438 0.2438 H 0.1971 0.1968 0.1967 C 0.6013 0.5986 0.6720 N -0.7416 -0.7038 -0.7365 N -0.7015 -0.7029 -0.7038 C 0.7663 0.6844 0.7877 O -0.8951 -0.9022 -0.8515 C 0.0036 0.1329 0.2415 C -0.1801 -0.2715 -0.5873 H 0.2202 0.2215 0.2242 C -0.1021 -0.0272 0.1257 C -0.1223 -0.1701 -0.2629 H 0.2383 0.2378 0.2377 C -0.1913 -0.2251 -0.3130 H 0.2217 0.2217 0.2218 C -0.3147 -0.2979 -0.2417 H 0.2324 0.2324 0.2324 C -0.3436 -0.3173 -0.2737 H 0.2240 0.2239 0.2240 C 0.5826 0.5572 0.4827 O -0.9156 -0.9082 -0.9018 H 0.2221 0.2222 0.2222 H 0.2221 0.2227 0.2254 H 0.2022 0.2021 0.2022 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.2472 0.1357 -0.0358 0.2843 0.7818 1 -> 3 0.2148 0.0456 -0.1449 0.2631 0.3591 2 -> 3 -0.1204 -0.0494 0.0442 0.1375 0.2115 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.1803 -0.4237 0.2466 0.5223 -0.3154 1 -> 3 0.2536 -0.4959 0.1621 0.5800 0.0651 2 -> 3 -0.1116 0.2367 -0.1093 0.2836 -0.0520 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 2.1586 -0.8857 0.0340 5.0228 1.0859 -0.6185 5.6776 1 -> 3 5.2384 -3.3138 -1.8683 11.9187 2.0415 0.0105 13.7163 2 -> 3 -2.3295 1.6339 0.8182 -5.8542 -0.7424 0.1715 6.6044 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0513091715 1.51 2 0.0158620256 1.40 3 0.0085092792 1.32 4 0.0036770805 1.39 5 0.0019988652 1.32 6 0.0007004651 1.55 7 0.0003069411 1.41 8 0.0001084763 1.15 9 0.0000385313 1.16 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 76.16 sec ---------------------------- Energy calculation finished, energy: -7.613871645E+02 Converting Cartesians to HDLC Testing convergence in cycle 33 Energy 8.0461E-06 Target: 1.0000E-06 converged? no Max step 9.4718E-02 Target: 1.8000E-03 converged? no RMS step 2.2551E-03 Target: 1.2000E-03 converged? no Max grad 5.2517E-03 Target: 4.5000E-04 converged? no RMS grad 7.5300E-05 Target: 3.0000E-04 converged? yes Predicted step length 7.3683E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 33 is 3.643e-03 DFTD Energy: -0.2240371 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 7.85e-03 <<< >>> Purifying P... IDMP = 7.20e-05 <<< >>> Purifying P... IDMP = 9.38e-09 <<< >>> Purifying P... IDMP = 1.44e-15 <<< 1 0.2943241652 -757.1835023796 -757.1835023796 0.96 ------------------------------------------------------------------------ FINAL ENERGY: -757.1835023796 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8379819740 DISPERSION CONTRIBUTION TO ENERGY: -0.2240370790 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.141036, -0.017767, 0.485670} ANGS QM DIPOLE MOMENT: {21.553812, 7.430282, 1.924218} (|D| = 22.879653) DEBYE MM DIPOLE MOMENT: {6.136724, 28.432333, -23.580311} (|D| = 37.444466) DEBYE TOT DIPOLE MOMENT: {27.690536, 35.862614, -21.656093} (|D| = 50.218316) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3904389374 -761.3904389374 0.0006882978 2.62 2 -761.3904496024 -0.0000106650 0.0002283276 1.80 3 -761.3904506766 -0.0000010742 0.0001014508 1.71 4 -761.3904508611 -0.0000001845 0.0000390109 1.73 5 -761.3904508845 -0.0000000234 0.0000171666 1.59 6 -761.3904508901 -0.0000000056 0.0000106047 1.48 7 -761.3904508924 -0.0000000023 0.0000082773 1.49 8 -761.3904508935 -0.0000000011 0.0000063022 1.39 9 -761.3904508940 -0.0000000005 0.0000045520 1.39 10 -761.3904508944 -0.0000000003 0.0000029165 1.35 11 -761.3904508944 -0.0000000000 0.0000017159 1.36 12 -761.3904508944 -0.0000000000 0.0000009513 1.21 Canonicalizing Orbitals... State Averaged Energy: -761.3904508945 Singlet state 1 energy: -761.45622773443972 Singlet state 1 weight: 0.33333333333333 0.97383229670954 X56 X57 -0.15192159994001 X56 X58 -0.11621235345753 X57 X58 -0.08382036240049 X56 A57 B58 -0.08382036240049 X56 B57 A58 -0.02243387257814 A56 X57 B58 -0.02243387257814 B56 X57 A58 Singlet state 2 energy: -761.38734525976406 Singlet state 2 weight: 0.33333333333333 0.63629548381931 X56 A57 B58 0.63629548381931 X56 B57 A58 0.23284699658833 X56 X58 0.18452895387186 A56 B57 X58 0.18452895387186 B56 A57 X58 0.13986337275474 X56 X57 0.13919879600178 A56 X57 B58 0.13919879600178 B56 X57 A58 -0.09809255034393 X57 X58 Singlet state 3 energy: -761.32777968925234 Singlet state 3 weight: 0.33333333333333 -0.65348503449182 X56 X58 -0.41212123373384 A56 X57 B58 -0.41212123373384 B56 X57 A58 0.24787694991160 A56 B57 X58 0.24787694991160 B56 A57 X58 0.23004975535045 X57 X58 0.16286956907299 X56 A57 B58 0.16286956907299 X56 B57 A58 -0.06639005584287 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.45622773 2 singlet -761.38734526 0.06888247 1.87438719 661.46536379 3 singlet -761.32777969 0.12844805 3.49524857 354.72218439 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 16.7732 4.6200 1.9261 17.5041 2 16.7439 4.4423 2.5142 17.5047 3 20.0086 6.8112 2.5296 21.2870 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -3.0338 -1.5772 0.5651 3.4657 0.5516 1 -> 3 -1.6132 -0.4162 1.0143 1.9505 0.3258 2 -> 3 1.0914 0.4144 -0.5923 1.3091 0.0681 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5580 -0.5584 -0.5572 H 0.2120 0.2103 0.2137 C -0.3242 -0.3243 -0.3245 H 0.2439 0.2439 0.2439 H 0.1970 0.1968 0.1967 C 0.6014 0.5985 0.6721 N -0.7419 -0.7040 -0.7369 N -0.7015 -0.7028 -0.7038 C 0.7663 0.6843 0.7877 O -0.8945 -0.9016 -0.8509 C 0.0035 0.1328 0.2414 C -0.1802 -0.2716 -0.5871 H 0.2202 0.2214 0.2241 C -0.1024 -0.0274 0.1255 C -0.1224 -0.1702 -0.2631 H 0.2383 0.2378 0.2377 C -0.1909 -0.2246 -0.3124 H 0.2218 0.2218 0.2219 C -0.3149 -0.2981 -0.2420 H 0.2324 0.2324 0.2325 C -0.3437 -0.3174 -0.2740 H 0.2240 0.2240 0.2240 C 0.5826 0.5573 0.4827 O -0.9155 -0.9081 -0.9018 H 0.2223 0.2223 0.2223 H 0.2222 0.2228 0.2255 H 0.2022 0.2021 0.2022 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.2472 0.1354 -0.0357 0.2841 0.7811 1 -> 3 0.2149 0.0457 -0.1448 0.2631 0.3593 2 -> 3 -0.1205 -0.0494 0.0442 0.1375 0.2117 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.1794 -0.4234 0.2461 0.5216 -0.3164 1 -> 3 0.2532 -0.4956 0.1614 0.5795 0.0654 2 -> 3 -0.1113 0.2367 -0.1091 0.2835 -0.0521 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 2.1511 -0.8832 0.0322 5.0089 1.0807 -0.6192 5.6612 1 -> 3 5.2308 -3.3088 -1.8629 11.9126 2.0384 0.0070 13.7057 2 -> 3 -2.3277 1.6326 0.8168 -5.8538 -0.7420 0.1732 6.6029 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0513141674 1.53 2 0.0158578683 1.69 3 0.0084998551 1.33 4 0.0036702435 1.29 5 0.0019963913 1.22 6 0.0007002305 1.19 7 0.0003068846 1.15 8 0.0001084743 1.32 9 0.0000384581 1.56 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 73.34 sec ---------------------------- Energy calculation finished, energy: -7.613873453E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 34 Energy 1.8073E-04 Target: 1.0000E-06 converged? no Max step 1.6426E-02 Target: 1.8000E-03 converged? no RMS step 5.4796E-04 Target: 1.2000E-03 converged? yes Max grad 6.5389E-04 Target: 4.5000E-04 converged? no RMS grad 1.9942E-05 Target: 3.0000E-04 converged? yes Predicted step length 3.1404E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 34 is 1.963e-03 DFTD Energy: -0.2240752 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 7.64e-03 <<< >>> Purifying P... IDMP = 6.86e-05 <<< >>> Purifying P... IDMP = 8.78e-09 <<< >>> Purifying P... IDMP = 9.99e-16 <<< 1 0.2957240427 -757.1834241931 -757.1834241931 0.99 ------------------------------------------------------------------------ FINAL ENERGY: -757.1834241931 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8379037875 DISPERSION CONTRIBUTION TO ENERGY: -0.2240751553 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.141035, -0.017766, 0.485669} ANGS QM DIPOLE MOMENT: {21.552945, 7.419082, 1.933769} (|D| = 22.876007) DEBYE MM DIPOLE MOMENT: {6.148248, 28.435906, -23.578501} (|D| = 37.447929) DEBYE TOT DIPOLE MOMENT: {27.701193, 35.854988, -21.644732} (|D| = 50.213849) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3904766961 -761.3904766961 0.0007138621 2.30 2 -761.3904809686 -0.0000042725 0.0003156851 1.77 3 -761.3904814495 -0.0000004809 0.0001388755 1.66 4 -761.3904815390 -0.0000000895 0.0000470543 1.65 5 -761.3904815504 -0.0000000114 0.0000153583 1.58 6 -761.3904815522 -0.0000000018 0.0000057774 1.56 7 -761.3904815527 -0.0000000005 0.0000044787 1.34 8 -761.3904815528 -0.0000000002 0.0000020734 1.27 9 -761.3904815530 -0.0000000002 0.0000015761 1.20 10 -761.3904815531 -0.0000000001 0.0000007421 1.15 Canonicalizing Orbitals... State Averaged Energy: -761.3904815530 Singlet state 1 energy: -761.45626895807573 Singlet state 1 weight: 0.33333333333333 0.97385735044064 X56 X57 -0.15186600991077 X56 X58 -0.11620174691035 X57 X58 -0.08375427223170 X56 A57 B58 -0.08375427223170 X56 B57 A58 -0.02234398683786 A56 X57 B58 -0.02234398683786 B56 X57 A58 Singlet state 2 energy: -761.38738099359171 Singlet state 2 weight: 0.33333333333333 0.63630106919141 X56 A57 B58 0.63630106919141 X56 B57 A58 0.23277836310385 X56 X58 0.18449837227820 A56 B57 X58 0.18449837227820 B56 A57 X58 0.13970572146159 X56 X57 0.13937731007208 A56 X57 B58 0.13937731007208 B56 X57 A58 -0.09801569201332 X57 X58 Singlet state 3 energy: -761.32779470718560 Singlet state 3 weight: 0.33333333333333 -0.65366246459928 X56 X58 -0.41198979418257 A56 X57 B58 -0.41198979418257 B56 X57 A58 0.24780166755357 A56 B57 X58 0.24780166755357 B56 A57 X58 0.23005997972650 X57 X58 0.16296067872712 X56 A57 B58 0.16296067872712 X56 B57 A58 -0.06635441638636 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.45626896 2 singlet -761.38738099 0.06888796 1.87453658 661.41265040 3 singlet -761.32779471 0.12847425 3.49596166 354.64982947 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 16.7555 4.6045 1.9401 17.4847 2 16.7360 4.4316 2.5264 17.4962 3 20.0033 6.7999 2.5378 21.2794 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -3.0337 -1.5757 0.5642 3.4647 0.5513 1 -> 3 -1.6136 -0.4148 1.0132 1.9499 0.3257 2 -> 3 1.0930 0.4140 -0.5926 1.3104 0.0682 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5581 -0.5584 -0.5573 H 0.2120 0.2103 0.2137 C -0.3242 -0.3243 -0.3245 H 0.2438 0.2438 0.2438 H 0.1970 0.1968 0.1967 C 0.6013 0.5986 0.6721 N -0.7420 -0.7041 -0.7370 N -0.7016 -0.7029 -0.7038 C 0.7662 0.6842 0.7876 O -0.8941 -0.9012 -0.8505 C 0.0034 0.1330 0.2415 C -0.1805 -0.2723 -0.5872 H 0.2201 0.2214 0.2240 C -0.1024 -0.0274 0.1253 C -0.1222 -0.1701 -0.2628 H 0.2382 0.2377 0.2376 C -0.1909 -0.2245 -0.3123 H 0.2218 0.2218 0.2219 C -0.3150 -0.2983 -0.2425 H 0.2323 0.2323 0.2324 C -0.3440 -0.3177 -0.2744 H 0.2239 0.2238 0.2239 C 0.5830 0.5575 0.4831 O -0.9146 -0.9073 -0.9011 H 0.2223 0.2223 0.2223 H 0.2222 0.2228 0.2255 H 0.2022 0.2021 0.2022 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.2472 0.1354 -0.0356 0.2841 0.7812 1 -> 3 0.2150 0.0455 -0.1447 0.2632 0.3593 2 -> 3 -0.1206 -0.0493 0.0443 0.1377 0.2120 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.1790 -0.4232 0.2468 0.5216 -0.3168 1 -> 3 0.2530 -0.4954 0.1620 0.5794 0.0655 2 -> 3 -0.1113 0.2368 -0.1095 0.2837 -0.0522 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 2.1468 -0.8810 0.0330 5.0033 1.0788 -0.6213 5.6541 1 -> 3 5.2236 -3.3021 -1.8589 11.9098 2.0314 0.0056 13.6973 2 -> 3 -2.3275 1.6320 0.8162 -5.8608 -0.7401 0.1741 6.6086 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0513122191 1.45 2 0.0158425489 1.40 3 0.0084858685 1.34 4 0.0036594453 1.27 5 0.0019910610 1.29 6 0.0006987741 1.23 7 0.0003062571 1.20 8 0.0001083012 1.12 9 0.0000383594 1.10 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 69.90 sec ---------------------------- Energy calculation finished, energy: -7.613873810E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 35 Energy 3.5734E-05 Target: 1.0000E-06 converged? no Max step 9.4636E-03 Target: 1.8000E-03 converged? no RMS step 2.3354E-04 Target: 1.2000E-03 converged? yes Max grad 4.7443E-04 Target: 4.5000E-04 converged? no RMS grad 1.7058E-05 Target: 3.0000E-04 converged? yes Predicted step length 9.2375E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 35 is 7.198e-03 DFTD Energy: -0.2241089 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 8.69e-03 <<< >>> Purifying P... IDMP = 9.36e-05 <<< >>> Purifying P... IDMP = 1.67e-08 <<< >>> Purifying P... IDMP = 2.00e-15 <<< 1 0.2955740065 -757.1836440701 -757.1836440701 0.89 ------------------------------------------------------------------------ FINAL ENERGY: -757.1836440701 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8381236646 DISPERSION CONTRIBUTION TO ENERGY: -0.2241089273 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.141038, -0.017770, 0.485672} ANGS QM DIPOLE MOMENT: {21.536956, 7.429658, 1.918687} (|D| = 22.863107) DEBYE MM DIPOLE MOMENT: {6.159971, 28.435418, -23.572386} (|D| = 37.445635) DEBYE TOT DIPOLE MOMENT: {27.696927, 35.865076, -21.653700} (|D| = 50.222566) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3905171753 -761.3905171753 0.0012395397 3.06 2 -761.3905416718 -0.0000244965 0.0005534327 1.90 3 -761.3905443818 -0.0000027100 0.0002540527 1.70 4 -761.3905448677 -0.0000004859 0.0000726446 1.83 5 -761.3905449060 -0.0000000383 0.0000275481 1.72 6 -761.3905449123 -0.0000000063 0.0000086784 1.53 7 -761.3905449135 -0.0000000012 0.0000035032 1.40 8 -761.3905449137 -0.0000000002 0.0000019550 1.53 9 -761.3905449139 -0.0000000002 0.0000016318 1.34 10 -761.3905449140 -0.0000000001 0.0000012616 1.29 11 -761.3905449141 -0.0000000001 0.0000008530 1.37 Canonicalizing Orbitals... State Averaged Energy: -761.3905449138 Singlet state 1 energy: -761.45631719132734 Singlet state 1 weight: 0.33333333333333 0.97385872198127 X56 X57 -0.15183715324480 X56 X58 -0.11624871261445 X57 X58 -0.08373739940051 X56 A57 B58 -0.08373739940051 X56 B57 A58 -0.02234785532035 A56 X57 B58 -0.02234785532035 B56 X57 A58 Singlet state 2 energy: -761.38745539169099 Singlet state 2 weight: 0.33333333333333 0.63630515912928 X56 A57 B58 0.63630515912928 X56 B57 A58 0.23260294214119 X56 X58 0.18457188476082 A56 B57 X58 0.18457188476082 B56 A57 X58 0.13963661252710 X56 X57 0.13946975138273 A56 X57 B58 0.13946975138273 B56 X57 A58 -0.09793769596176 X57 X58 Singlet state 3 energy: -761.32786215842088 Singlet state 3 weight: 0.33333333333333 -0.65384477923097 X56 X58 -0.41187341053801 A56 X57 B58 -0.41187341053801 B56 X57 A58 0.24771662208778 A56 B57 X58 0.24771662208778 B56 A57 X58 0.23018222699796 X57 X58 0.16292746672822 X56 A57 B58 0.16292746672822 X56 B57 A58 -0.06637745011771 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.45631719 2 singlet -761.38745539 0.06886180 1.87382460 661.66396189 3 singlet -761.32786216 0.12845503 3.49543871 354.70288816 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 16.7309 4.6078 1.9363 17.4615 2 16.7192 4.4370 2.5214 17.4808 3 19.9821 6.8081 2.5282 21.2609 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -3.0301 -1.5788 0.5675 3.4635 0.5507 1 -> 3 -1.6109 -0.4160 1.0156 1.9493 0.3254 2 -> 3 1.0926 0.4154 -0.5949 1.3116 0.0683 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5579 -0.5582 -0.5571 H 0.2119 0.2102 0.2136 C -0.3241 -0.3242 -0.3244 H 0.2437 0.2437 0.2437 H 0.1970 0.1968 0.1966 C 0.6014 0.5988 0.6722 N -0.7422 -0.7044 -0.7372 N -0.7017 -0.7030 -0.7039 C 0.7660 0.6841 0.7874 O -0.8938 -0.9009 -0.8502 C 0.0032 0.1331 0.2415 C -0.1805 -0.2724 -0.5871 H 0.2201 0.2214 0.2240 C -0.1033 -0.0283 0.1242 C -0.1221 -0.1700 -0.2626 H 0.2382 0.2377 0.2376 C -0.1911 -0.2247 -0.3122 H 0.2219 0.2219 0.2220 C -0.3150 -0.2984 -0.2428 H 0.2325 0.2325 0.2325 C -0.3433 -0.3171 -0.2739 H 0.2237 0.2236 0.2236 C 0.5829 0.5574 0.4831 O -0.9139 -0.9066 -0.9005 H 0.2223 0.2223 0.2223 H 0.2221 0.2227 0.2254 H 0.2022 0.2021 0.2022 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.2469 0.1356 -0.0359 0.2840 0.7807 1 -> 3 0.2147 0.0457 -0.1450 0.2631 0.3591 2 -> 3 -0.1205 -0.0495 0.0445 0.1377 0.2121 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.1803 -0.4238 0.2469 0.5225 -0.3167 1 -> 3 0.2540 -0.4951 0.1619 0.5796 0.0656 2 -> 3 -0.1120 0.2371 -0.1096 0.2842 -0.0521 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 2.1477 -0.8842 0.0342 4.9933 1.0806 -0.6189 5.6462 1 -> 3 5.2261 -3.3099 -1.8669 11.8800 2.0399 0.0075 13.6765 2 -> 3 -2.3314 1.6386 0.8202 -5.8543 -0.7438 0.1727 6.6068 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0513240827 1.43 2 0.0158429260 1.43 3 0.0084878320 1.47 4 0.0036565636 1.28 5 0.0019888970 1.23 6 0.0006984199 1.32 7 0.0003060938 1.12 8 0.0001083274 1.07 9 0.0000383392 1.03 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 71.44 sec ---------------------------- Energy calculation finished, energy: -7.613874554E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 36 Energy 7.4398E-05 Target: 1.0000E-06 converged? no Max step 3.3727E-02 Target: 1.8000E-03 converged? no RMS step 6.8696E-04 Target: 1.2000E-03 converged? yes Max grad 1.0340E-03 Target: 4.5000E-04 converged? no RMS grad 2.4892E-05 Target: 3.0000E-04 converged? yes Predicted step length 1.4827E-01 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 36 is 8.838e-03 DFTD Energy: -0.2241712 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 1.04e-02 <<< >>> Purifying P... IDMP = 1.43e-04 <<< >>> Purifying P... IDMP = 3.89e-08 <<< >>> Purifying P... IDMP = 1.25e-14 <<< 1 0.2955729145 -757.1831377873 -757.1831377873 0.84 ------------------------------------------------------------------------ FINAL ENERGY: -757.1831377873 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8376173817 DISPERSION CONTRIBUTION TO ENERGY: -0.2241712397 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.141039, -0.017770, 0.485678} ANGS QM DIPOLE MOMENT: {21.536453, 7.422048, 1.906388} (|D| = 22.859132) DEBYE MM DIPOLE MOMENT: {6.168317, 28.397840, -23.589248} (|D| = 37.429107) DEBYE TOT DIPOLE MOMENT: {27.704770, 35.819889, -21.682860} (|D| = 50.207222) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3905392869 -761.3905392869 0.0027056318 2.34 2 -761.3905955039 -0.0000562170 0.0007767771 1.87 3 -761.3906015492 -0.0000060453 0.0003243885 1.99 4 -761.3906025820 -0.0000010328 0.0000986397 1.72 5 -761.3906026796 -0.0000000976 0.0000438333 1.68 6 -761.3906027040 -0.0000000244 0.0000259766 1.64 7 -761.3906027139 -0.0000000099 0.0000194652 1.51 8 -761.3906027175 -0.0000000037 0.0000161882 1.43 9 -761.3906027203 -0.0000000028 0.0000122087 1.53 10 -761.3906027227 -0.0000000024 0.0000071064 1.44 11 -761.3906027237 -0.0000000010 0.0000031346 1.38 12 -761.3906027239 -0.0000000002 0.0000012136 1.55 13 -761.3906027240 -0.0000000001 0.0000005621 1.30 Canonicalizing Orbitals... State Averaged Energy: -761.3906027238 Singlet state 1 energy: -761.45638004025329 Singlet state 1 weight: 0.33333333333333 0.97384351962926 X56 X57 -0.15182924191080 X56 X58 -0.11627075250353 X57 X58 -0.08383461843108 X56 A57 B58 -0.08383461843108 X56 B57 A58 -0.02227325652834 A56 X57 B58 -0.02227325652834 B56 X57 A58 Singlet state 2 energy: -761.38754288824998 Singlet state 2 weight: 0.33333333333333 0.63628576676042 X56 A57 B58 0.63628576676042 X56 B57 A58 0.23262962635834 X56 X58 0.18443789923733 A56 B57 X58 0.18443789923733 B56 A57 X58 0.13970911514216 X56 X57 0.13968140921820 A56 X57 B58 0.13968140921820 B56 X57 A58 -0.09792444337480 X57 X58 Singlet state 3 energy: -761.32788524282932 Singlet state 3 weight: 0.33333333333333 -0.65393083684299 X56 X58 -0.41160014208661 A56 X57 B58 -0.41160014208661 B56 X57 A58 0.24801450265868 A56 B57 X58 0.24801450265868 B56 A57 X58 0.23018728395780 X57 X58 0.16300021755194 X56 A57 B58 0.16300021755194 X56 B57 A58 -0.06632037467096 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.45638004 2 singlet -761.38754289 0.06883715 1.87315390 661.90087538 3 singlet -761.32788524 0.12849480 3.49652076 354.59312037 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 16.7111 4.5937 1.9438 17.4397 2 16.7128 4.4281 2.5287 17.4734 3 19.9772 6.8041 2.5205 21.2541 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -3.0269 -1.5818 0.5708 3.4626 0.5502 1 -> 3 -1.6106 -0.4157 1.0173 1.9498 0.3257 2 -> 3 1.0933 0.4157 -0.5979 1.3136 0.0686 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5575 -0.5578 -0.5567 H 0.2119 0.2102 0.2136 C -0.3240 -0.3240 -0.3243 H 0.2435 0.2435 0.2435 H 0.1970 0.1968 0.1966 C 0.6012 0.5990 0.6722 N -0.7423 -0.7045 -0.7373 N -0.7016 -0.7029 -0.7039 C 0.7659 0.6839 0.7873 O -0.8939 -0.9010 -0.8502 C 0.0031 0.1334 0.2416 C -0.1813 -0.2735 -0.5874 H 0.2201 0.2214 0.2240 C -0.1033 -0.0285 0.1238 C -0.1220 -0.1698 -0.2621 H 0.2381 0.2376 0.2375 C -0.1918 -0.2256 -0.3129 H 0.2220 0.2220 0.2221 C -0.3146 -0.2982 -0.2434 H 0.2327 0.2327 0.2328 C -0.3430 -0.3168 -0.2733 H 0.2235 0.2235 0.2235 C 0.5828 0.5573 0.4829 O -0.9129 -0.9057 -0.8997 H 0.2223 0.2223 0.2223 H 0.2219 0.2225 0.2252 H 0.2022 0.2021 0.2022 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.2466 0.1358 -0.0362 0.2839 0.7804 1 -> 3 0.2147 0.0457 -0.1452 0.2632 0.3595 2 -> 3 -0.1206 -0.0496 0.0447 0.1379 0.2124 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.1813 -0.4236 0.2485 0.5235 -0.3168 1 -> 3 0.2556 -0.4954 0.1641 0.5811 0.0655 2 -> 3 -0.1128 0.2375 -0.1107 0.2853 -0.0521 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 2.1491 -0.8853 0.0383 4.9852 1.0845 -0.6212 5.6407 1 -> 3 5.2289 -3.3171 -1.8749 11.8656 2.0415 0.0111 13.6682 2 -> 3 -2.3355 1.6474 0.8250 -5.8601 -0.7439 0.1702 6.6160 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0513275174 1.51 2 0.0158198062 1.48 3 0.0084606513 1.52 4 0.0036353391 1.55 5 0.0019778570 1.23 6 0.0006950402 1.19 7 0.0003045887 1.13 8 0.0001078746 1.07 9 0.0000381422 1.00 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 73.71 sec ---------------------------- Energy calculation finished, energy: -7.613875429E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 37 Energy 8.7497E-05 Target: 1.0000E-06 converged? no Max step 3.9883E-02 Target: 1.8000E-03 converged? no RMS step 1.1027E-03 Target: 1.2000E-03 converged? yes Max grad 1.9375E-03 Target: 4.5000E-04 converged? no RMS grad 3.2185E-05 Target: 3.0000E-04 converged? yes Predicted step length 2.0038E-01 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 37 is 1.399e-02 DFTD Energy: -0.2241719 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 1.31e-02 <<< >>> Purifying P... IDMP = 2.33e-04 <<< >>> Purifying P... IDMP = 1.04e-07 <<< >>> Purifying P... IDMP = 3.14e-14 <<< 1 0.2931650262 -757.1831364877 -757.1831364877 0.91 ------------------------------------------------------------------------ FINAL ENERGY: -757.1831364877 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8376160821 DISPERSION CONTRIBUTION TO ENERGY: -0.2241719307 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.141041, -0.017772, 0.485687} ANGS QM DIPOLE MOMENT: {21.536771, 7.431440, 1.867457} (|D| = 22.859269) DEBYE MM DIPOLE MOMENT: {6.166378, 28.333184, -23.606964} (|D| = 37.390938) DEBYE TOT DIPOLE MOMENT: {27.703149, 35.764624, -21.739507} (|D| = 50.191423) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3905240526 -761.3905240526 0.0027449672 2.61 2 -761.3906247852 -0.0001007326 0.0009338515 2.07 3 -761.3906357084 -0.0000109232 0.0004533400 1.91 4 -761.3906376061 -0.0000018977 0.0001530793 2.04 5 -761.3906378328 -0.0000002267 0.0000540603 2.06 6 -761.3906378773 -0.0000000444 0.0000263136 1.89 7 -761.3906378953 -0.0000000181 0.0000198230 1.73 8 -761.3906379023 -0.0000000069 0.0000167609 1.56 9 -761.3906379067 -0.0000000045 0.0000129278 1.48 10 -761.3906379100 -0.0000000033 0.0000082555 1.50 11 -761.3906379113 -0.0000000013 0.0000046028 1.41 12 -761.3906379116 -0.0000000003 0.0000025174 1.29 13 -761.3906379117 -0.0000000000 0.0000013560 1.36 14 -761.3906379116 0.0000000001 0.0000006014 1.34 Canonicalizing Orbitals... State Averaged Energy: -761.3906379118 Singlet state 1 energy: -761.45636716207594 Singlet state 1 weight: 0.33333333333333 0.97379073179718 X56 X57 -0.15189314846191 X56 X58 -0.11641746976478 X57 X58 -0.08390976407734 X56 A57 B58 -0.08390976407734 X56 B57 A58 -0.02253103902729 A56 X57 B58 -0.02253103902729 B56 X57 A58 Singlet state 2 energy: -761.38760236664007 Singlet state 2 weight: 0.33333333333333 0.63616284125899 X56 A57 B58 0.63616284125899 X56 B57 A58 0.23248620227437 X56 X58 0.18460349934264 A56 B57 X58 0.18460349934264 B56 A57 X58 0.14005918806750 A56 X57 B58 0.14005918806750 B56 X57 A58 0.13981058929883 X56 X57 -0.09801422045391 X57 X58 Singlet state 3 energy: -761.32794420666596 Singlet state 3 weight: 0.33333333333333 -0.65369924536642 X56 X58 -0.41159666592026 A56 X57 B58 -0.41159666592026 B56 X57 A58 0.24814940805679 A56 B57 X58 0.24814940805679 B56 A57 X58 0.23035695488109 X57 X58 0.16311056641200 X56 A57 B58 0.16311056641200 X56 B57 A58 -0.06650539800333 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.45636716 2 singlet -761.38760237 0.06876480 1.87118498 662.59734914 3 singlet -761.32794421 0.12842296 3.49456584 354.79148587 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 16.6983 4.5934 1.9292 17.4257 2 16.7097 4.4304 2.5142 17.4690 3 19.9560 6.8125 2.5082 21.2354 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -3.0232 -1.5873 0.5791 3.4634 0.5499 1 -> 3 -1.6105 -0.4181 1.0231 1.9533 0.3267 2 -> 3 1.0914 0.4172 -0.6007 1.3138 0.0686 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5568 -0.5571 -0.5560 H 0.2118 0.2101 0.2135 C -0.3238 -0.3239 -0.3241 H 0.2433 0.2433 0.2433 H 0.1970 0.1968 0.1967 C 0.6012 0.5994 0.6722 N -0.7422 -0.7046 -0.7371 N -0.7014 -0.7028 -0.7037 C 0.7658 0.6839 0.7874 O -0.8944 -0.9015 -0.8508 C 0.0028 0.1333 0.2413 C -0.1818 -0.2741 -0.5874 H 0.2200 0.2213 0.2239 C -0.1026 -0.0282 0.1228 C -0.1224 -0.1703 -0.2627 H 0.2380 0.2374 0.2374 C -0.1929 -0.2266 -0.3136 H 0.2219 0.2220 0.2221 C -0.3143 -0.2978 -0.2421 H 0.2332 0.2332 0.2332 C -0.3414 -0.3153 -0.2723 H 0.2235 0.2234 0.2235 C 0.5822 0.5567 0.4823 O -0.9126 -0.9054 -0.8990 H 0.2222 0.2222 0.2222 H 0.2216 0.2222 0.2248 H 0.2023 0.2022 0.2023 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.2460 0.1361 -0.0367 0.2835 0.7790 1 -> 3 0.2144 0.0459 -0.1458 0.2633 0.3599 2 -> 3 -0.1203 -0.0496 0.0450 0.1377 0.2118 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.1826 -0.4232 0.2492 0.5239 -0.3172 1 -> 3 0.2568 -0.4937 0.1644 0.5803 0.0653 2 -> 3 -0.1134 0.2369 -0.1109 0.2851 -0.0520 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 2.1588 -0.9004 0.0385 4.9945 1.0910 -0.6141 5.6555 1 -> 3 5.2492 -3.3541 -1.8968 11.8694 2.0570 0.0276 13.6936 2 -> 3 -2.3480 1.6623 0.8334 -5.8658 -0.7513 0.1631 6.6309 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0513411463 1.51 2 0.0158411420 1.45 3 0.0084881366 1.50 4 0.0036636165 1.36 5 0.0019927699 1.27 6 0.0006998041 1.23 7 0.0003063153 1.44 8 0.0001087674 1.08 9 0.0000386271 1.01 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 78.21 sec ---------------------------- Energy calculation finished, energy: -7.613876024E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 38 Energy 5.9478E-05 Target: 1.0000E-06 converged? no Max step 6.2757E-02 Target: 1.8000E-03 converged? no RMS step 1.4902E-03 Target: 1.2000E-03 converged? no Max grad 1.9770E-03 Target: 4.5000E-04 converged? no RMS grad 3.2270E-05 Target: 3.0000E-04 converged? yes Predicted step length 6.7960E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 38 is 6.022e-03 DFTD Energy: -0.2241397 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 1.42e-02 <<< >>> Purifying P... IDMP = 2.71e-04 <<< >>> Purifying P... IDMP = 1.40e-07 <<< >>> Purifying P... IDMP = 5.56e-14 <<< 1 0.2906792063 -757.1832201874 -757.1832201874 0.91 ------------------------------------------------------------------------ FINAL ENERGY: -757.1832201874 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8376997818 DISPERSION CONTRIBUTION TO ENERGY: -0.2241397428 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.141043, -0.017776, 0.485691} ANGS QM DIPOLE MOMENT: {21.533308, 7.451540, 1.849653} (|D| = 22.861103) DEBYE MM DIPOLE MOMENT: {6.155519, 28.330459, -23.607402} (|D| = 37.387361) DEBYE TOT DIPOLE MOMENT: {27.688827, 35.781999, -21.757749} (|D| = 50.203807) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3906758163 -761.3906758163 0.0012448214 2.40 2 -761.3906920957 -0.0000162794 0.0005623381 1.88 3 -761.3906939837 -0.0000018880 0.0002505521 2.23 4 -761.3906943353 -0.0000003516 0.0000756605 2.09 5 -761.3906943732 -0.0000000379 0.0000229023 1.60 6 -761.3906943785 -0.0000000053 0.0000116736 1.47 7 -761.3906943801 -0.0000000016 0.0000084880 1.44 8 -761.3906943808 -0.0000000007 0.0000071887 1.33 9 -761.3906943814 -0.0000000006 0.0000053920 1.38 10 -761.3906943818 -0.0000000005 0.0000032276 1.37 11 -761.3906943821 -0.0000000003 0.0000016571 1.32 12 -761.3906943822 -0.0000000001 0.0000006170 1.24 Canonicalizing Orbitals... State Averaged Energy: -761.3906943817 Singlet state 1 energy: -761.45640456020260 Singlet state 1 weight: 0.33333333333333 0.97375522536374 X56 X57 -0.15194014271532 X56 X58 -0.11645723800150 X57 X58 -0.08402521583277 X56 A57 B58 -0.08402521583277 X56 B57 A58 -0.02261701125821 A56 X57 B58 -0.02261701125821 B56 X57 A58 Singlet state 2 energy: -761.38766677423405 Singlet state 2 weight: 0.33333333333333 0.63615693893527 X56 A57 B58 0.63615693893527 X56 B57 A58 0.23256833069165 X56 X58 0.18461682820457 A56 B57 X58 0.18461682820457 B56 A57 X58 0.14002956692698 X56 X57 0.13985714870991 A56 X57 B58 0.13985714870991 B56 X57 A58 -0.09811013928946 X57 X58 Singlet state 3 energy: -761.32801181053844 Singlet state 3 weight: 0.33333333333333 -0.65350710911832 X56 X58 -0.41168150748084 A56 X57 B58 -0.41168150748084 B56 X57 A58 0.24834106204550 A56 B57 X58 0.24834106204550 B56 A57 X58 0.23037547785496 X57 X58 0.16297653695309 X56 A57 B58 0.16297653695309 X56 B57 A58 -0.06650564593548 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.45640456 2 singlet -761.38766677 0.06873779 1.87045001 662.85770669 3 singlet -761.32801181 0.12839275 3.49374390 354.87495430 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 16.7141 4.6160 1.9097 17.4447 2 16.7172 4.4476 2.4961 17.4779 3 19.9600 6.8309 2.4904 21.2430 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -3.0216 -1.5905 0.5815 3.4638 0.5498 1 -> 3 -1.6089 -0.4207 1.0256 1.9538 0.3268 2 -> 3 1.0892 0.4182 -0.6015 1.3127 0.0685 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5567 -0.5569 -0.5559 H 0.2118 0.2101 0.2135 C -0.3238 -0.3238 -0.3241 H 0.2432 0.2432 0.2432 H 0.1971 0.1969 0.1967 C 0.6013 0.5994 0.6722 N -0.7421 -0.7045 -0.7370 N -0.7013 -0.7027 -0.7036 C 0.7661 0.6841 0.7876 O -0.8949 -0.9019 -0.8512 C 0.0029 0.1329 0.2412 C -0.1813 -0.2733 -0.5873 H 0.2201 0.2214 0.2240 C -0.1029 -0.0285 0.1229 C -0.1225 -0.1703 -0.2629 H 0.2380 0.2375 0.2374 C -0.1932 -0.2269 -0.3141 H 0.2219 0.2219 0.2220 C -0.3141 -0.2975 -0.2419 H 0.2334 0.2334 0.2334 C -0.3409 -0.3147 -0.2713 H 0.2237 0.2236 0.2237 C 0.5816 0.5561 0.4817 O -0.9134 -0.9062 -0.8997 H 0.2221 0.2221 0.2221 H 0.2215 0.2221 0.2248 H 0.2024 0.2023 0.2024 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.2457 0.1362 -0.0369 0.2833 0.7786 1 -> 3 0.2141 0.0463 -0.1461 0.2633 0.3599 2 -> 3 -0.1201 -0.0497 0.0451 0.1376 0.2115 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.1836 -0.4236 0.2486 0.5243 -0.3168 1 -> 3 0.2579 -0.4940 0.1639 0.5809 0.0654 2 -> 3 -0.1139 0.2369 -0.1105 0.2852 -0.0519 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 2.1649 -0.9037 0.0381 4.9951 1.0946 -0.6111 5.6593 1 -> 3 5.2593 -3.3646 -1.9050 11.8582 2.0702 0.0291 13.6936 2 -> 3 -2.3495 1.6670 0.8363 -5.8542 -0.7552 0.1612 6.6232 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0513416817 1.47 2 0.0158530278 1.48 3 0.0085003893 1.35 4 0.0036690354 1.30 5 0.0019945363 1.25 6 0.0007000724 1.21 7 0.0003064239 1.14 8 0.0001087533 1.08 9 0.0000386228 1.01 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 72.49 sec ---------------------------- Energy calculation finished, energy: -7.613876668E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 39 Energy 6.4408E-05 Target: 1.0000E-06 converged? no Max step 3.1168E-02 Target: 1.8000E-03 converged? no RMS step 5.0540E-04 Target: 1.2000E-03 converged? yes Max grad 5.5857E-04 Target: 4.5000E-04 converged? no RMS grad 1.6133E-05 Target: 3.0000E-04 converged? yes Predicted step length 5.4401E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 39 is 3.809e-03 **** resetting density **** DFTD Energy: -0.2241192 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 2.26e-14 <<< 1 0.2876354013 -757.1893806277 -757.1893806277 0.84 ------------------------------------------------------------------------ FINAL ENERGY: -757.1893806277 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8438602221 DISPERSION CONTRIBUTION TO ENERGY: -0.2241191500 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.141044, -0.017777, 0.485693} ANGS QM DIPOLE MOMENT: {21.667870, 7.547294, 1.863816} (|D| = 23.020253) DEBYE MM DIPOLE MOMENT: {6.141371, 28.321189, -23.606914} (|D| = 37.377701) DEBYE TOT DIPOLE MOMENT: {27.809242, 35.868482, -21.743099} (|D| = 50.325583) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3907124663 -761.3907124663 0.0007131682 2.42 2 -761.3907209177 -0.0000084514 0.0002531784 1.79 3 -761.3907218277 -0.0000009100 0.0001218357 1.66 4 -761.3907219859 -0.0000001582 0.0000430229 1.61 5 -761.3907220016 -0.0000000157 0.0000162561 1.58 6 -761.3907220042 -0.0000000025 0.0000066241 1.48 7 -761.3907220047 -0.0000000006 0.0000036926 1.35 8 -761.3907220050 -0.0000000003 0.0000025425 1.39 9 -761.3907220051 -0.0000000001 0.0000019480 1.36 10 -761.3907220053 -0.0000000001 0.0000012748 1.26 11 -761.3907220053 -0.0000000001 0.0000008057 1.16 Canonicalizing Orbitals... State Averaged Energy: -761.3907220051 Singlet state 1 energy: -761.45641920146090 Singlet state 1 weight: 0.33333333333333 0.97371650670954 X56 X57 -0.15199904502688 X56 X58 -0.11646612327271 X57 X58 -0.08418343014294 X56 A57 B58 -0.08418343014294 X56 B57 A58 -0.02264631988485 A56 X57 B58 -0.02264631988485 B56 X57 A58 Singlet state 2 energy: -761.38771340304902 Singlet state 2 weight: 0.33333333333333 0.63611647039711 X56 A57 B58 0.63611647039711 X56 B57 A58 0.23280885704835 X56 X58 0.18449807815714 A56 B57 X58 0.18449807815714 B56 A57 X58 0.14029453727219 X56 X57 0.13981218455517 A56 X57 B58 0.13981218455517 B56 X57 A58 -0.09826075250548 X57 X58 Singlet state 3 energy: -761.32803341066085 Singlet state 3 weight: 0.33333333333333 -0.65325522069262 X56 X58 -0.41166907487557 A56 X57 B58 -0.41166907487557 B56 X57 A58 0.24872048190451 A56 B57 X58 0.24872048190451 B56 A57 X58 0.23029815525564 X57 X58 0.16299869915784 X56 A57 B58 0.16299869915784 X56 B57 A58 -0.06645760915014 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.45641920 2 singlet -761.38771340 0.06870580 1.86957959 663.16631526 3 singlet -761.32803341 0.12838579 3.49355454 354.89418951 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 16.7262 4.6272 1.8977 17.4579 2 16.7243 4.4555 2.4853 17.4852 3 19.9705 6.8413 2.4785 21.2548 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -3.0209 -1.5917 0.5824 3.4639 0.5496 1 -> 3 -1.6095 -0.4223 1.0270 1.9553 0.3272 2 -> 3 1.0882 0.4185 -0.6018 1.3121 0.0685 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5565 -0.5568 -0.5557 H 0.2117 0.2101 0.2135 C -0.3238 -0.3239 -0.3241 H 0.2432 0.2432 0.2432 H 0.1971 0.1969 0.1968 C 0.6012 0.5993 0.6722 N -0.7419 -0.7043 -0.7368 N -0.7011 -0.7025 -0.7034 C 0.7662 0.6843 0.7878 O -0.8951 -0.9022 -0.8515 C 0.0029 0.1327 0.2412 C -0.1813 -0.2730 -0.5873 H 0.2201 0.2214 0.2240 C -0.1026 -0.0281 0.1233 C -0.1226 -0.1703 -0.2630 H 0.2381 0.2376 0.2375 C -0.1936 -0.2273 -0.3146 H 0.2218 0.2218 0.2219 C -0.3139 -0.2973 -0.2416 H 0.2334 0.2334 0.2335 C -0.3405 -0.3143 -0.2708 H 0.2239 0.2238 0.2239 C 0.5813 0.5558 0.4812 O -0.9139 -0.9065 -0.9001 H 0.2220 0.2221 0.2221 H 0.2215 0.2221 0.2247 H 0.2024 0.2023 0.2024 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.2455 0.1362 -0.0369 0.2832 0.7782 1 -> 3 0.2141 0.0465 -0.1463 0.2634 0.3603 2 -> 3 -0.1200 -0.0498 0.0451 0.1375 0.2113 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.1836 -0.4234 0.2484 0.5241 -0.3171 1 -> 3 0.2585 -0.4942 0.1640 0.5813 0.0653 2 -> 3 -0.1140 0.2369 -0.1105 0.2851 -0.0519 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 2.1678 -0.9064 0.0375 4.9953 1.0963 -0.6092 5.6612 1 -> 3 5.2660 -3.3721 -1.9093 11.8610 2.0766 0.0309 13.7020 2 -> 3 -2.3518 1.6704 0.8381 -5.8533 -0.7576 0.1596 6.6245 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0513235095 1.49 2 0.0158487997 1.52 3 0.0084992480 1.67 4 0.0036704087 1.42 5 0.0019952639 1.56 6 0.0007000463 1.44 7 0.0003063903 1.37 8 0.0001087042 1.15 9 0.0000386120 1.04 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 72.37 sec ---------------------------- Energy calculation finished, energy: -7.613877134E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 40 Energy 4.6629E-05 Target: 1.0000E-06 converged? no Max step 1.8243E-02 Target: 1.8000E-03 converged? no RMS step 4.0456E-04 Target: 1.2000E-03 converged? yes Max grad 8.6555E-04 Target: 4.5000E-04 converged? no RMS grad 1.7580E-05 Target: 3.0000E-04 converged? yes Predicted step length 8.8277E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 40 is 6.240e-03 DFTD Energy: -0.2241102 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 1.58e-03 <<< >>> Purifying P... IDMP = 3.28e-06 <<< >>> Purifying P... IDMP = 1.95e-11 <<< >>> Purifying P... IDMP = 1.11e-15 <<< 1 0.2862127494 -757.1892746589 -757.1892746589 0.95 ------------------------------------------------------------------------ FINAL ENERGY: -757.1892746589 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8437542534 DISPERSION CONTRIBUTION TO ENERGY: -0.2241102150 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.141044, -0.017781, 0.485695} ANGS QM DIPOLE MOMENT: {21.663380, 7.560243, 1.847746} (|D| = 23.018980) DEBYE MM DIPOLE MOMENT: {6.139995, 28.316697, -23.591874} (|D| = 37.364574) DEBYE TOT DIPOLE MOMENT: {27.803375, 35.876940, -21.744128} (|D| = 50.328814) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3906986401 -761.3906986401 0.0012103441 2.78 2 -761.3907185268 -0.0000198867 0.0003763511 2.09 3 -761.3907207046 -0.0000021778 0.0001794867 1.93 4 -761.3907210867 -0.0000003821 0.0000674743 1.83 5 -761.3907211170 -0.0000000304 0.0000277237 1.86 6 -761.3907211218 -0.0000000047 0.0000094969 1.66 7 -761.3907211224 -0.0000000006 0.0000029843 1.49 8 -761.3907211226 -0.0000000002 0.0000017272 1.37 9 -761.3907211226 -0.0000000001 0.0000010202 1.54 10 -761.3907211227 -0.0000000001 0.0000005918 1.70 Canonicalizing Orbitals... State Averaged Energy: -761.3907211225 Singlet state 1 energy: -761.45638645297208 Singlet state 1 weight: 0.33333333333333 0.97366519486935 X56 X57 -0.15199325833843 X56 X58 -0.11655885538120 X57 X58 -0.08440819277713 X56 A57 B58 -0.08440819277713 X56 B57 A58 -0.02269007886344 A56 X57 B58 -0.02269007886344 B56 X57 A58 Singlet state 2 energy: -761.38776520308534 Singlet state 2 weight: 0.33333333333333 0.63604664966425 X56 A57 B58 0.63604664966425 X56 B57 A58 0.23298823239407 X56 X58 0.18435401156728 A56 B57 X58 0.18435401156728 B56 A57 X58 0.14058753483495 X56 X57 0.13996677486369 A56 X57 B58 0.13996677486369 B56 X57 A58 -0.09842127932159 X57 X58 Singlet state 3 energy: -761.32801171147855 Singlet state 3 weight: 0.33333333333333 -0.65293192146526 X56 X58 -0.41154559603320 A56 X57 B58 -0.41154559603320 B56 X57 A58 0.24933958846606 A56 B57 X58 0.24933958846606 B56 A57 X58 0.23029851903541 X57 X58 0.16303255042262 X56 A57 B58 0.16303255042262 X56 B57 A58 -0.06635704247238 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.45638645 2 singlet -761.38776520 0.06862125 1.86727891 663.98340522 3 singlet -761.32801171 0.12837474 3.49325387 354.92473550 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 16.7163 4.6328 1.8882 17.4488 2 16.7216 4.4630 2.4748 17.4829 3 19.9688 6.8504 2.4660 21.2547 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -3.0190 -1.5930 0.5839 3.4631 0.5486 1 -> 3 -1.6099 -0.4246 1.0291 1.9574 0.3279 2 -> 3 1.0875 0.4191 -0.6030 1.3122 0.0686 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5563 -0.5566 -0.5555 H 0.2117 0.2100 0.2134 C -0.3238 -0.3238 -0.3241 H 0.2431 0.2431 0.2431 H 0.1971 0.1969 0.1968 C 0.6011 0.5993 0.6721 N -0.7419 -0.7043 -0.7368 N -0.7010 -0.7024 -0.7033 C 0.7663 0.6845 0.7880 O -0.8953 -0.9023 -0.8516 C 0.0027 0.1325 0.2410 C -0.1811 -0.2730 -0.5871 H 0.2200 0.2213 0.2239 C -0.1021 -0.0279 0.1233 C -0.1227 -0.1704 -0.2630 H 0.2381 0.2376 0.2375 C -0.1943 -0.2279 -0.3152 H 0.2217 0.2217 0.2218 C -0.3138 -0.2973 -0.2416 H 0.2334 0.2334 0.2334 C -0.3399 -0.3138 -0.2702 H 0.2239 0.2239 0.2239 C 0.5809 0.5555 0.4808 O -0.9135 -0.9062 -0.8998 H 0.2219 0.2220 0.2219 H 0.2214 0.2220 0.2246 H 0.2025 0.2024 0.2024 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.2450 0.1362 -0.0370 0.2828 0.7768 1 -> 3 0.2141 0.0468 -0.1465 0.2636 0.3609 2 -> 3 -0.1199 -0.0498 0.0453 0.1375 0.2110 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.1834 -0.4229 0.2481 0.5235 -0.3181 1 -> 3 0.2595 -0.4942 0.1641 0.5818 0.0652 2 -> 3 -0.1143 0.2369 -0.1105 0.2852 -0.0519 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 2.1699 -0.9088 0.0373 4.9896 1.0980 -0.6060 5.6572 1 -> 3 5.2733 -3.3819 -1.9153 11.8580 2.0854 0.0328 13.7068 2 -> 3 -2.3582 1.6776 0.8421 -5.8582 -0.7626 0.1575 6.6340 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0512920909 1.54 2 0.0158323830 1.62 3 0.0084946596 1.44 4 0.0036688098 1.40 5 0.0019940008 1.30 6 0.0006996322 1.34 7 0.0003060515 1.34 8 0.0001086292 1.12 9 0.0000385727 1.07 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 73.38 sec ---------------------------- Energy calculation finished, energy: -7.613877652E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 41 Energy 5.1800E-05 Target: 1.0000E-06 converged? no Max step 3.0234E-02 Target: 1.8000E-03 converged? no RMS step 6.5649E-04 Target: 1.2000E-03 converged? yes Max grad 1.2147E-03 Target: 4.5000E-04 converged? no RMS grad 2.1167E-05 Target: 3.0000E-04 converged? yes Predicted step length 2.0373E-01 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 41 is 1.426e-02 DFTD Energy: -0.2241112 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 5.17e-03 <<< >>> Purifying P... IDMP = 3.50e-05 <<< >>> Purifying P... IDMP = 2.27e-09 <<< >>> Purifying P... IDMP = 7.77e-16 <<< 1 0.2832655831 -757.1890416127 -757.1890416127 1.01 ------------------------------------------------------------------------ FINAL ENERGY: -757.1890416127 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8435212071 DISPERSION CONTRIBUTION TO ENERGY: -0.2241112070 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.141049, -0.017789, 0.485699} ANGS QM DIPOLE MOMENT: {21.649701, 7.586680, 1.814813} (|D| = 23.012189) DEBYE MM DIPOLE MOMENT: {6.114688, 28.318884, -23.558001} (|D| = 37.340702) DEBYE TOT DIPOLE MOMENT: {27.764389, 35.905564, -21.743188} (|D| = 50.327299) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3905008817 -761.3905008817 0.0027611999 2.51 2 -761.3906022790 -0.0001013973 0.0008332450 2.15 3 -761.3906134679 -0.0000111889 0.0003966027 2.02 4 -761.3906154719 -0.0000020040 0.0001375356 2.01 5 -761.3906155868 -0.0000001150 0.0000602838 1.75 6 -761.3906156079 -0.0000000211 0.0000225451 1.65 7 -761.3906156113 -0.0000000034 0.0000069298 1.78 8 -761.3906156120 -0.0000000007 0.0000039860 1.55 9 -761.3906156123 -0.0000000002 0.0000028229 1.46 10 -761.3906156124 -0.0000000001 0.0000022064 1.38 11 -761.3906156125 -0.0000000001 0.0000016108 1.48 12 -761.3906156126 -0.0000000001 0.0000010484 1.27 13 -761.3906156127 -0.0000000001 0.0000006225 1.15 Canonicalizing Orbitals... State Averaged Energy: -761.3906156123 Singlet state 1 energy: -761.45619478548451 Singlet state 1 weight: 0.33333333333333 0.97354083664160 X56 X57 -0.15208107172471 X56 X58 -0.11671852341967 X57 X58 -0.08492780892490 X56 A57 B58 -0.08492780892490 X56 B57 A58 -0.02270994829238 A56 X57 B58 -0.02270994829238 B56 X57 A58 Singlet state 2 energy: -761.38778013831700 Singlet state 2 weight: 0.33333333333333 0.63588150112552 X56 A57 B58 0.63588150112552 X56 B57 A58 0.23366480619503 X56 X58 0.18391497868944 A56 B57 X58 0.18391497868944 B56 A57 X58 0.14131091705911 X56 X57 0.14020317544786 A56 X57 B58 0.14020317544786 B56 X57 A58 -0.09888435940261 X57 X58 Singlet state 3 energy: -761.32787191314367 Singlet state 3 weight: 0.33333333333333 -0.65224990410111 X56 X58 -0.41113554339014 A56 X57 B58 -0.41113554339014 B56 X57 A58 0.25089675927237 A56 B57 X58 0.25089675927237 B56 A57 X58 0.23018762430064 X57 X58 0.16316852576669 X56 A57 B58 0.16316852576669 X56 B57 A58 -0.06612523658180 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.45619479 2 singlet -761.38778014 0.06841465 1.86165696 665.98854275 3 singlet -761.32787191 0.12832287 3.49184244 355.06819898 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 16.6915 4.6478 1.8739 17.4276 2 16.7060 4.4775 2.4598 17.4697 3 19.9647 6.8725 2.4416 21.2552 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -3.0140 -1.5953 0.5867 3.4602 0.5461 1 -> 3 -1.6113 -0.4296 1.0337 1.9619 0.3293 2 -> 3 1.0865 0.4207 -0.6060 1.3133 0.0689 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5558 -0.5560 -0.5550 H 0.2117 0.2100 0.2134 C -0.3237 -0.3238 -0.3240 H 0.2428 0.2428 0.2428 H 0.1970 0.1968 0.1967 C 0.6008 0.5992 0.6719 N -0.7418 -0.7044 -0.7367 N -0.7007 -0.7021 -0.7030 C 0.7664 0.6848 0.7884 O -0.8955 -0.9025 -0.8517 C 0.0025 0.1324 0.2409 C -0.1810 -0.2730 -0.5867 H 0.2197 0.2209 0.2236 C -0.1018 -0.0278 0.1232 C -0.1227 -0.1703 -0.2627 H 0.2380 0.2375 0.2374 C -0.1958 -0.2293 -0.3165 H 0.2217 0.2218 0.2218 C -0.3136 -0.2971 -0.2417 H 0.2334 0.2334 0.2334 C -0.3387 -0.3126 -0.2690 H 0.2239 0.2238 0.2239 C 0.5804 0.5551 0.4802 O -0.9128 -0.9054 -0.8992 H 0.2218 0.2218 0.2218 H 0.2212 0.2217 0.2244 H 0.2026 0.2025 0.2025 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.2440 0.1359 -0.0372 0.2818 0.7736 1 -> 3 0.2142 0.0475 -0.1470 0.2641 0.3623 2 -> 3 -0.1198 -0.0499 0.0456 0.1376 0.2107 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.1828 -0.4219 0.2478 0.5224 -0.3208 1 -> 3 0.2616 -0.4941 0.1647 0.5828 0.0651 2 -> 3 -0.1149 0.2370 -0.1106 0.2857 -0.0520 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 2.1707 -0.9138 0.0372 4.9673 1.0999 -0.5999 5.6385 1 -> 3 5.2856 -3.3998 -1.9272 11.8440 2.1023 0.0357 13.7081 2 -> 3 -2.3711 1.6924 0.8503 -5.8670 -0.7726 0.1535 6.6522 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0512331295 1.44 2 0.0157989036 1.39 3 0.0084782694 1.39 4 0.0036609061 1.56 5 0.0019905044 1.26 6 0.0006987766 1.43 7 0.0003054405 1.30 8 0.0001085355 1.13 9 0.0000384456 1.22 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 75.71 sec ---------------------------- Energy calculation finished, energy: -7.613877801E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 42 Energy 1.4935E-05 Target: 1.0000E-06 converged? no Max step 6.8437E-02 Target: 1.8000E-03 converged? no RMS step 1.5151E-03 Target: 1.2000E-03 converged? no Max grad 1.8950E-03 Target: 4.5000E-04 converged? no RMS grad 4.4997E-05 Target: 3.0000E-04 converged? yes Predicted step length 2.9074E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 42 is 1.768e-03 DFTD Energy: -0.2241251 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 4.87e-03 <<< >>> Purifying P... IDMP = 3.03e-05 <<< >>> Purifying P... IDMP = 1.69e-09 <<< >>> Purifying P... IDMP = 1.11e-15 <<< 1 0.2848424791 -757.1889420787 -757.1889420787 0.84 ------------------------------------------------------------------------ FINAL ENERGY: -757.1889420787 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8434216731 DISPERSION CONTRIBUTION TO ENERGY: -0.2241251211 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.141048, -0.017788, 0.485697} ANGS QM DIPOLE MOMENT: {21.647042, 7.581018, 1.820987} (|D| = 23.008309) DEBYE MM DIPOLE MOMENT: {6.136253, 28.319821, -23.548401} (|D| = 37.338895) DEBYE TOT DIPOLE MOMENT: {27.783295, 35.900839, -21.727414} (|D| = 50.327550) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3906621385 -761.3906621385 0.0003608124 2.45 2 -761.3906641423 -0.0000020038 0.0001428091 1.70 3 -761.3906643552 -0.0000002129 0.0000619081 1.61 4 -761.3906643940 -0.0000000387 0.0000228790 1.64 5 -761.3906643993 -0.0000000053 0.0000102194 1.52 6 -761.3906644002 -0.0000000009 0.0000038050 1.35 7 -761.3906644005 -0.0000000003 0.0000032045 1.29 8 -761.3906644006 -0.0000000001 0.0000011036 1.47 9 -761.3906644006 0.0000000000 0.0000008292 1.28 Canonicalizing Orbitals... State Averaged Energy: -761.3906644006 Singlet state 1 energy: -761.45624477131878 Singlet state 1 weight: 0.33333333333333 0.97355055726128 X56 X57 -0.15199530578231 X56 X58 -0.11675970901289 X57 X58 -0.08492449545663 X56 A57 B58 -0.08492449545663 X56 B57 A58 -0.02268692716789 A56 X57 B58 -0.02268692716789 B56 X57 A58 Singlet state 2 energy: -761.38784448475167 Singlet state 2 weight: 0.33333333333333 0.63588031390155 X56 A57 B58 0.63588031390155 X56 B57 A58 0.23355025506299 X56 X58 0.18390694453172 A56 B57 X58 0.18390694453172 B56 A57 X58 0.14123799117378 X56 X57 0.14037049920576 A56 X57 B58 0.14037049920576 B56 X57 A58 -0.09882954217038 X57 X58 Singlet state 3 energy: -761.32790394562358 Singlet state 3 weight: 0.33333333333333 -0.65226404328906 X56 X58 -0.41107558951104 A56 X57 B58 -0.41107558951104 B56 X57 A58 0.25095033969294 A56 B57 X58 0.25095033969294 B56 A57 X58 0.23024311945208 X57 X58 0.16318018904546 X56 A57 B58 0.16318018904546 X56 B57 A58 -0.06607381490164 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.45624477 2 singlet -761.38784448 0.06840029 1.86126619 666.12836666 3 singlet -761.32790395 0.12834083 3.49233098 355.01852916 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 16.6742 4.6359 1.8819 17.4086 2 16.6994 4.4716 2.4656 17.4626 3 19.9566 6.8643 2.4475 21.2456 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -3.0142 -1.5942 0.5858 3.4598 0.5458 1 -> 3 -1.6117 -0.4289 1.0330 1.9618 0.3293 2 -> 3 1.0873 0.4203 -0.6060 1.3139 0.0690 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5558 -0.5561 -0.5550 H 0.2116 0.2100 0.2134 C -0.3237 -0.3237 -0.3240 H 0.2428 0.2428 0.2428 H 0.1970 0.1968 0.1967 C 0.6008 0.5993 0.6720 N -0.7418 -0.7045 -0.7368 N -0.7008 -0.7022 -0.7031 C 0.7661 0.6847 0.7882 O -0.8951 -0.9020 -0.8513 C 0.0022 0.1325 0.2408 C -0.1810 -0.2733 -0.5866 H 0.2197 0.2208 0.2235 C -0.1016 -0.0278 0.1230 C -0.1228 -0.1704 -0.2626 H 0.2379 0.2374 0.2374 C -0.1956 -0.2291 -0.3163 H 0.2218 0.2218 0.2219 C -0.3138 -0.2974 -0.2421 H 0.2333 0.2333 0.2333 C -0.3389 -0.3129 -0.2694 H 0.2237 0.2237 0.2237 C 0.5806 0.5552 0.4804 O -0.9120 -0.9047 -0.8985 H 0.2218 0.2218 0.2218 H 0.2211 0.2217 0.2244 H 0.2025 0.2024 0.2025 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.2440 0.1358 -0.0371 0.2817 0.7734 1 -> 3 0.2143 0.0474 -0.1469 0.2641 0.3623 2 -> 3 -0.1199 -0.0499 0.0456 0.1377 0.2107 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.1824 -0.4217 0.2480 0.5221 -0.3212 1 -> 3 0.2615 -0.4941 0.1648 0.5828 0.0652 2 -> 3 -0.1148 0.2371 -0.1107 0.2858 -0.0520 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 2.1686 -0.9107 0.0379 4.9646 1.0989 -0.6007 5.6346 1 -> 3 5.2822 -3.3957 -1.9242 11.8453 2.0991 0.0342 13.7060 2 -> 3 -2.3725 1.6922 0.8501 -5.8738 -0.7726 0.1541 6.6586 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0512239778 1.55 2 0.0157859763 1.42 3 0.0084712105 1.33 4 0.0036550592 1.37 5 0.0019870057 1.24 6 0.0006977937 1.35 7 0.0003049430 1.13 8 0.0001083877 1.07 9 0.0000383843 1.00 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 67.17 sec ---------------------------- Energy calculation finished, energy: -7.613878445E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 43 Energy 6.4346E-05 Target: 1.0000E-06 converged? no Max step 8.2787E-03 Target: 1.8000E-03 converged? no RMS step 2.1621E-04 Target: 1.2000E-03 converged? yes Max grad 3.7718E-04 Target: 4.5000E-04 converged? yes RMS grad 1.2839E-05 Target: 3.0000E-04 converged? yes Predicted step length 1.6656E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 43 is 6.322e-04 DFTD Energy: -0.2241323 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 4.95e-03 <<< >>> Purifying P... IDMP = 3.09e-05 <<< >>> Purifying P... IDMP = 1.74e-09 <<< >>> Purifying P... IDMP = 1.11e-15 <<< 1 0.2854393644 -757.1889378692 -757.1889378692 1.23 ------------------------------------------------------------------------ FINAL ENERGY: -757.1889378692 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8434174636 DISPERSION CONTRIBUTION TO ENERGY: -0.2241322746 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.141048, -0.017788, 0.485696} ANGS QM DIPOLE MOMENT: {21.643894, 7.578148, 1.823112} (|D| = 23.004569) DEBYE MM DIPOLE MOMENT: {6.144647, 28.322830, -23.543109} (|D| = 37.339220) DEBYE TOT DIPOLE MOMENT: {27.788541, 35.900978, -21.719996} (|D| = 50.327343) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3906607737 -761.3906607737 0.0002186972 2.54 2 -761.3906614298 -0.0000006561 0.0000562213 1.70 3 -761.3906614985 -0.0000000686 0.0000252299 1.60 4 -761.3906615110 -0.0000000126 0.0000109416 1.60 5 -761.3906615129 -0.0000000018 0.0000067606 1.40 6 -761.3906615132 -0.0000000003 0.0000030785 1.49 7 -761.3906615133 -0.0000000001 0.0000019493 1.39 8 -761.3906615134 -0.0000000001 0.0000009822 1.20 Canonicalizing Orbitals... State Averaged Energy: -761.3906615133 Singlet state 1 energy: -761.45623125573013 Singlet state 1 weight: 0.33333333333333 0.97354465437336 X56 X57 -0.15195988240235 X56 X58 -0.11680781721960 X57 X58 -0.08495704930193 X56 A57 B58 -0.08495704930193 X56 B57 A58 -0.02268195113603 A56 X57 B58 -0.02268195113603 B56 X57 A58 Singlet state 2 energy: -761.38785945832535 Singlet state 2 weight: 0.33333333333333 0.63587023858762 X56 A57 B58 0.63587023858762 X56 B57 A58 0.23352844781928 X56 X58 0.18388689469604 A56 B57 X58 0.18388689469604 B56 A57 X58 0.14124724920428 X56 X57 0.14045324820355 A56 X57 B58 0.14045324820355 B56 X57 A58 -0.09883697721309 X57 X58 Singlet state 3 energy: -761.32789382588430 Singlet state 3 weight: 0.33333333333333 -0.65222290592529 X56 X58 -0.41100994373229 A56 X57 B58 -0.41100994373229 B56 X57 A58 0.25110632295494 A56 B57 X58 0.25110632295494 B56 A57 X58 0.23028389151093 X57 X58 0.16316665251202 X56 A57 B58 0.16316665251202 X56 B57 A58 -0.06603619282984 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.45623126 2 singlet -761.38785946 0.06837180 1.86049096 666.40592904 3 singlet -761.32789383 0.12833743 3.49223857 355.02792307 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 16.6621 4.6298 1.8869 17.3960 2 16.6936 4.4686 2.4696 17.4569 3 19.9503 6.8606 2.4508 21.2389 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -3.0140 -1.5937 0.5855 3.4593 0.5455 1 -> 3 -1.6120 -0.4287 1.0327 1.9619 0.3293 2 -> 3 1.0878 0.4203 -0.6063 1.3144 0.0691 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5559 -0.5562 -0.5551 H 0.2116 0.2100 0.2134 C -0.3237 -0.3237 -0.3240 H 0.2428 0.2428 0.2428 H 0.1970 0.1968 0.1967 C 0.6008 0.5994 0.6720 N -0.7419 -0.7045 -0.7369 N -0.7009 -0.7023 -0.7032 C 0.7660 0.6846 0.7882 O -0.8950 -0.9019 -0.8511 C 0.0021 0.1326 0.2408 C -0.1810 -0.2735 -0.5865 H 0.2196 0.2208 0.2235 C -0.1017 -0.0279 0.1228 C -0.1227 -0.1704 -0.2625 H 0.2379 0.2374 0.2373 C -0.1955 -0.2291 -0.3162 H 0.2218 0.2219 0.2219 C -0.3139 -0.2975 -0.2424 H 0.2332 0.2333 0.2333 C -0.3390 -0.3130 -0.2695 H 0.2236 0.2235 0.2236 C 0.5808 0.5553 0.4805 O -0.9116 -0.9043 -0.8982 H 0.2218 0.2219 0.2218 H 0.2211 0.2217 0.2243 H 0.2025 0.2024 0.2025 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.2439 0.1357 -0.0371 0.2816 0.7730 1 -> 3 0.2143 0.0474 -0.1469 0.2641 0.3624 2 -> 3 -0.1199 -0.0499 0.0456 0.1377 0.2108 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.1821 -0.4215 0.2481 0.5219 -0.3216 1 -> 3 0.2615 -0.4941 0.1650 0.5829 0.0653 2 -> 3 -0.1148 0.2372 -0.1108 0.2859 -0.0520 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 2.1672 -0.9088 0.0387 4.9608 1.0983 -0.6011 5.6304 1 -> 3 5.2804 -3.3936 -1.9229 11.8444 2.0977 0.0333 13.7035 2 -> 3 -2.3739 1.6925 0.8503 -5.8781 -0.7730 0.1543 6.6631 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0512206569 1.53 2 0.0157794086 1.56 3 0.0084673778 1.33 4 0.0036514805 1.28 5 0.0019850050 1.23 6 0.0006973404 1.34 7 0.0003046904 1.13 8 0.0001083336 1.11 9 0.0000383440 1.00 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 66.43 sec ---------------------------- Energy calculation finished, energy: -7.613878595E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 44 Energy 1.4974E-05 Target: 1.0000E-06 converged? no Max step 2.9435E-03 Target: 1.8000E-03 converged? no RMS step 1.2386E-04 Target: 1.2000E-03 converged? yes Max grad 2.3159E-04 Target: 4.5000E-04 converged? yes RMS grad 1.0640E-05 Target: 3.0000E-04 converged? yes Predicted step length 4.7319E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 44 is 2.716e-03 DFTD Energy: -0.2241334 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 5.77e-03 <<< >>> Purifying P... IDMP = 4.18e-05 <<< >>> Purifying P... IDMP = 3.24e-09 <<< >>> Purifying P... IDMP = 9.99e-16 <<< 1 0.2856130031 -757.1889618991 -757.1889618991 1.04 ------------------------------------------------------------------------ FINAL ENERGY: -757.1889618991 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8434414935 DISPERSION CONTRIBUTION TO ENERGY: -0.2241333540 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.141049, -0.017790, 0.485696} ANGS QM DIPOLE MOMENT: {21.638248, 7.579874, 1.818885} (|D| = 22.999492) DEBYE MM DIPOLE MOMENT: {6.148829, 28.321791, -23.533529} (|D| = 37.333081) DEBYE TOT DIPOLE MOMENT: {27.787078, 35.901665, -21.714644} (|D| = 50.324716) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3906282487 -761.3906282487 0.0005563346 2.43 2 -761.3906332516 -0.0000050029 0.0001877909 1.84 3 -761.3906338032 -0.0000005516 0.0000883509 1.75 4 -761.3906339040 -0.0000001008 0.0000300046 1.62 5 -761.3906339123 -0.0000000083 0.0000149956 1.60 6 -761.3906339140 -0.0000000017 0.0000055341 1.48 7 -761.3906339144 -0.0000000004 0.0000020421 1.52 8 -761.3906339145 -0.0000000001 0.0000012459 1.35 9 -761.3906339147 -0.0000000001 0.0000010696 1.30 10 -761.3906339148 -0.0000000001 0.0000007909 1.24 Canonicalizing Orbitals... State Averaged Energy: -761.3906339145 Singlet state 1 energy: -761.45616322531805 Singlet state 1 weight: 0.33333333333333 0.97349898938230 X56 X57 -0.15195041850711 X56 X58 -0.11692217162123 X57 X58 -0.08514105726646 X56 A57 B58 -0.08514105726646 X56 B57 A58 -0.02270515203549 A56 X57 B58 -0.02270515203549 B56 X57 A58 Singlet state 2 energy: -761.38788403489150 Singlet state 2 weight: 0.33333333333333 0.63581905366687 X56 A57 B58 0.63581905366687 X56 B57 A58 0.23369469838881 X56 X58 0.18376140220275 A56 B57 X58 0.18376140220275 B56 A57 X58 0.14147594520418 X56 X57 0.14054186542950 A56 X57 B58 0.14054186542950 B56 X57 A58 -0.09899024752985 X57 X58 Singlet state 3 energy: -761.32785448334391 Singlet state 3 weight: 0.33333333333333 -0.65193065330475 X56 X58 -0.41086305021957 A56 X57 B58 -0.41086305021957 B56 X57 A58 0.25175073974036 A56 B57 X58 0.25175073974036 B56 A57 X58 0.23030861323296 X57 X58 0.16313006654889 X56 A57 B58 0.16313006654889 X56 B57 A58 -0.06593759729289 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.45616323 2 singlet -761.38788403 0.06827919 1.85797100 667.30977455 3 singlet -761.32785448 0.12830874 3.49145794 355.10730188 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 16.6461 4.6272 1.8894 17.3802 2 16.6850 4.4686 2.4711 17.4490 3 19.9427 6.8614 2.4506 21.2319 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -3.0131 -1.5934 0.5856 3.4584 0.5444 1 -> 3 -1.6129 -0.4295 1.0334 1.9631 0.3297 2 -> 3 1.0881 0.4204 -0.6070 1.3150 0.0692 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5558 -0.5561 -0.5550 H 0.2116 0.2100 0.2134 C -0.3236 -0.3236 -0.3239 H 0.2427 0.2427 0.2427 H 0.1970 0.1968 0.1966 C 0.6007 0.5995 0.6720 N -0.7419 -0.7046 -0.7369 N -0.7009 -0.7023 -0.7032 C 0.7658 0.6845 0.7881 O -0.8948 -0.9017 -0.8509 C 0.0019 0.1325 0.2407 C -0.1809 -0.2735 -0.5863 H 0.2194 0.2206 0.2233 C -0.1017 -0.0281 0.1225 C -0.1228 -0.1703 -0.2623 H 0.2378 0.2373 0.2372 C -0.1957 -0.2292 -0.3163 H 0.2220 0.2220 0.2221 C -0.3140 -0.2977 -0.2427 H 0.2333 0.2333 0.2334 C -0.3388 -0.3129 -0.2695 H 0.2234 0.2234 0.2235 C 0.5808 0.5553 0.4806 O -0.9110 -0.9038 -0.8977 H 0.2218 0.2219 0.2219 H 0.2210 0.2216 0.2243 H 0.2025 0.2024 0.2025 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.2435 0.1355 -0.0370 0.2811 0.7716 1 -> 3 0.2144 0.0475 -0.1469 0.2642 0.3627 2 -> 3 -0.1200 -0.0498 0.0457 0.1377 0.2106 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.1815 -0.4210 0.2480 0.5212 -0.3227 1 -> 3 0.2619 -0.4941 0.1652 0.5832 0.0654 2 -> 3 -0.1149 0.2373 -0.1109 0.2860 -0.0521 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 2.1660 -0.9065 0.0399 4.9519 1.0983 -0.6004 5.6216 1 -> 3 5.2813 -3.3949 -1.9236 11.8433 2.0994 0.0329 13.7036 2 -> 3 -2.3781 1.6955 0.8518 -5.8848 -0.7756 0.1537 6.6717 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0512068240 1.54 2 0.0157681270 1.43 3 0.0084606453 1.42 4 0.0036464055 1.28 5 0.0019822809 1.23 6 0.0006967750 1.28 7 0.0003043368 1.12 8 0.0001082698 1.21 9 0.0000382814 1.17 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 69.64 sec ---------------------------- Energy calculation finished, energy: -7.613878840E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 45 Energy 2.4577E-05 Target: 1.0000E-06 converged? no Max step 1.1882E-02 Target: 1.8000E-03 converged? no RMS step 3.5190E-04 Target: 1.2000E-03 converged? yes Max grad 6.0614E-04 Target: 4.5000E-04 converged? no RMS grad 1.3469E-05 Target: 3.0000E-04 converged? yes Predicted step length 8.4476E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 45 is 5.346e-03 DFTD Energy: -0.2241152 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 7.37e-03 <<< >>> Purifying P... IDMP = 6.78e-05 <<< >>> Purifying P... IDMP = 8.60e-09 <<< >>> Purifying P... IDMP = 1.44e-15 <<< 1 0.2850543104 -757.1889001722 -757.1889001722 0.98 ------------------------------------------------------------------------ FINAL ENERGY: -757.1889001722 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8433797666 DISPERSION CONTRIBUTION TO ENERGY: -0.2241151755 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.141050, -0.017793, 0.485698} ANGS QM DIPOLE MOMENT: {21.632822, 7.587838, 1.806355} (|D| = 22.996025) DEBYE MM DIPOLE MOMENT: {6.153801, 28.311440, -23.531542} (|D| = 37.324795) DEBYE TOT DIPOLE MOMENT: {27.786623, 35.899278, -21.725187} (|D| = 50.327311) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3905444816 -761.3905444816 0.0010506439 2.54 2 -761.3905612407 -0.0000167592 0.0003312200 2.11 3 -761.3905630943 -0.0000018536 0.0001607950 2.19 4 -761.3905634334 -0.0000003391 0.0000637268 1.84 5 -761.3905634573 -0.0000000239 0.0000263765 1.68 6 -761.3905634634 -0.0000000061 0.0000101034 1.96 7 -761.3905634653 -0.0000000019 0.0000072674 1.94 8 -761.3905634660 -0.0000000007 0.0000061264 1.63 9 -761.3905634664 -0.0000000004 0.0000047020 1.61 10 -761.3905634668 -0.0000000004 0.0000030319 1.40 11 -761.3905634670 -0.0000000002 0.0000016669 1.32 12 -761.3905634671 -0.0000000001 0.0000007910 1.24 Canonicalizing Orbitals... State Averaged Energy: -761.3905634671 Singlet state 1 energy: -761.45602161667910 Singlet state 1 weight: 0.33333333333333 0.97340136122523 X56 X57 -0.15194037973047 X56 X58 -0.11714447349813 X57 X58 -0.08553715442118 X56 A57 B58 -0.08553715442118 X56 B57 A58 -0.02276748724973 A56 X57 B58 -0.02276748724973 B56 X57 A58 Singlet state 2 energy: -761.38790998593220 Singlet state 2 weight: 0.33333333333333 0.63573142822959 X56 A57 B58 0.63573142822959 X56 B57 A58 0.23402337995518 X56 X58 0.18352216484960 A56 B57 X58 0.18352216484960 B56 A57 X58 0.14199507478667 X56 X57 0.14060670770549 A56 X57 B58 0.14060670770549 B56 X57 A58 -0.09929902420109 X57 X58 Singlet state 3 energy: -761.32775879869291 Singlet state 3 weight: 0.33333333333333 -0.65129517463563 X56 X58 -0.41064418665497 A56 X57 B58 -0.41064418665497 B56 X57 A58 0.25302554412273 A56 B57 X58 0.25302554412273 B56 A57 X58 0.23035323919643 X57 X58 0.16298779884878 X56 A57 B58 0.16298779884878 X56 B57 A58 -0.06573269746985 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.45602162 2 singlet -761.38790999 0.06811163 1.85341147 668.95140625 3 singlet -761.32775880 0.12826282 3.49020828 355.23444663 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 16.6303 4.6296 1.8854 17.3654 2 16.6794 4.4745 2.4662 17.4444 3 19.9383 6.8686 2.4421 21.2292 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -3.0115 -1.5934 0.5859 3.4571 0.5427 1 -> 3 -1.6144 -0.4314 1.0347 1.9654 0.3303 2 -> 3 1.0879 0.4205 -0.6083 1.3155 0.0694 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5557 -0.5560 -0.5549 H 0.2116 0.2100 0.2134 C -0.3235 -0.3235 -0.3238 H 0.2425 0.2425 0.2425 H 0.1970 0.1968 0.1966 C 0.6006 0.5996 0.6721 N -0.7418 -0.7045 -0.7368 N -0.7009 -0.7023 -0.7032 C 0.7656 0.6844 0.7880 O -0.8949 -0.9016 -0.8509 C 0.0017 0.1324 0.2405 C -0.1805 -0.2733 -0.5862 H 0.2192 0.2203 0.2230 C -0.1016 -0.0283 0.1223 C -0.1227 -0.1702 -0.2619 H 0.2377 0.2372 0.2371 C -0.1959 -0.2294 -0.3165 H 0.2221 0.2221 0.2222 C -0.3140 -0.2978 -0.2431 H 0.2335 0.2335 0.2336 C -0.3386 -0.3127 -0.2692 H 0.2234 0.2234 0.2234 C 0.5806 0.5552 0.4805 O -0.9107 -0.9035 -0.8975 H 0.2219 0.2219 0.2219 H 0.2209 0.2215 0.2241 H 0.2025 0.2024 0.2025 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.2428 0.1352 -0.0370 0.2803 0.7692 1 -> 3 0.2145 0.0478 -0.1470 0.2644 0.3633 2 -> 3 -0.1199 -0.0498 0.0459 0.1377 0.2103 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.1806 -0.4200 0.2478 0.5200 -0.3243 1 -> 3 0.2629 -0.4944 0.1657 0.5839 0.0654 2 -> 3 -0.1150 0.2375 -0.1110 0.2863 -0.0520 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 2.1660 -0.9026 0.0419 4.9385 1.0996 -0.5991 5.6093 1 -> 3 5.2851 -3.3984 -1.9258 11.8426 2.1046 0.0326 13.7065 2 -> 3 -2.3853 1.7012 0.8549 -5.8948 -0.7804 0.1521 6.6855 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0511795383 1.73 2 0.0157480504 1.58 3 0.0084497438 1.46 4 0.0036362556 1.30 5 0.0019763011 1.31 6 0.0006951776 1.31 7 0.0003034591 1.13 8 0.0001080264 1.11 9 0.0000381151 1.21 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 75.23 sec ---------------------------- Energy calculation finished, energy: -7.613879100E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 46 Energy 2.5951E-05 Target: 1.0000E-06 converged? no Max step 2.4990E-02 Target: 1.8000E-03 converged? no RMS step 6.2822E-04 Target: 1.2000E-03 converged? yes Max grad 7.0888E-04 Target: 4.5000E-04 converged? no RMS grad 1.9459E-05 Target: 3.0000E-04 converged? yes Predicted step length 1.0573E-01 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 46 is 7.162e-03 DFTD Energy: -0.2240893 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 9.40e-03 <<< >>> Purifying P... IDMP = 1.12e-04 <<< >>> Purifying P... IDMP = 2.29e-08 <<< >>> Purifying P... IDMP = 5.33e-15 <<< 1 0.2836905296 -757.1889472565 -757.1889472565 0.96 ------------------------------------------------------------------------ FINAL ENERGY: -757.1889472565 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8434268509 DISPERSION CONTRIBUTION TO ENERGY: -0.2240892968 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.141053, -0.017797, 0.485701} ANGS QM DIPOLE MOMENT: {21.628168, 7.601681, 1.786527} (|D| = 22.994671) DEBYE MM DIPOLE MOMENT: {6.142514, 28.292619, -23.524080} (|D| = 37.303956) DEBYE TOT DIPOLE MOMENT: {27.770682, 35.894300, -21.737553} (|D| = 50.320302) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3904502728 -761.3904502728 0.0011957127 2.92 2 -761.3904776429 -0.0000273701 0.0004165502 2.15 3 -761.3904806591 -0.0000030163 0.0002082511 1.75 4 -761.3904811974 -0.0000005382 0.0000774424 1.66 5 -761.3904812402 -0.0000000428 0.0000343966 1.76 6 -761.3904812481 -0.0000000080 0.0000134910 1.48 7 -761.3904812500 -0.0000000019 0.0000045554 2.08 8 -761.3904812505 -0.0000000005 0.0000038240 1.48 9 -761.3904812507 -0.0000000002 0.0000030090 1.44 10 -761.3904812508 -0.0000000001 0.0000022251 1.37 11 -761.3904812509 -0.0000000000 0.0000014912 1.62 12 -761.3904812509 0.0000000000 0.0000009057 1.14 Canonicalizing Orbitals... State Averaged Energy: -761.3904812513 Singlet state 1 energy: -761.45584791556507 Singlet state 1 weight: 0.33333333333333 0.97327701977136 X56 X57 -0.15200570615755 X56 X58 -0.11735754456789 X57 X58 -0.08600384364107 X56 A57 B58 -0.08600384364107 X56 B57 A58 -0.02290235743230 A56 X57 B58 -0.02290235743230 B56 X57 A58 Singlet state 2 energy: -761.38793469660197 Singlet state 2 weight: 0.33333333333333 0.63559979889056 X56 A57 B58 0.63559979889056 X56 B57 A58 0.23459984112849 X56 X58 0.18318973670382 A56 B57 X58 0.18318973670382 B56 A57 X58 0.14267747996624 X56 X57 0.14064377338164 A56 X57 B58 0.14064377338164 B56 X57 A58 -0.09976743609132 X57 X58 Singlet state 3 energy: -761.32766114166827 Singlet state 3 weight: 0.33333333333333 -0.65039538080889 X56 X58 -0.41046473970779 A56 X57 B58 -0.41046473970779 B56 X57 A58 0.25457092947772 A56 B57 X58 0.25457092947772 B56 A57 X58 0.23027893071904 X57 X58 0.16291705060513 X56 A57 B58 0.16291705060513 X56 B57 A58 -0.06556073959735 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.45584792 2 singlet -761.38793470 0.06791322 1.84801241 670.90578043 3 singlet -761.32766114 0.12818677 3.48813902 355.44518194 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 16.6233 4.6421 1.8760 17.3609 2 16.6761 4.4861 2.4567 17.4428 3 19.9354 6.8836 2.4325 21.2302 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -3.0097 -1.5936 0.5873 3.4559 0.5407 1 -> 3 -1.6169 -0.4344 1.0373 1.9695 0.3315 2 -> 3 1.0868 0.4208 -0.6093 1.3150 0.0695 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5555 -0.5558 -0.5547 H 0.2116 0.2099 0.2134 C -0.3233 -0.3234 -0.3236 H 0.2424 0.2424 0.2424 H 0.1970 0.1968 0.1967 C 0.6006 0.5998 0.6722 N -0.7417 -0.7045 -0.7367 N -0.7009 -0.7023 -0.7032 C 0.7655 0.6844 0.7881 O -0.8949 -0.9016 -0.8508 C 0.0015 0.1320 0.2403 C -0.1803 -0.2729 -0.5859 H 0.2189 0.2199 0.2227 C -0.1013 -0.0283 0.1220 C -0.1228 -0.1702 -0.2619 H 0.2376 0.2371 0.2370 C -0.1964 -0.2299 -0.3170 H 0.2221 0.2222 0.2223 C -0.3141 -0.2979 -0.2429 H 0.2339 0.2339 0.2339 C -0.3381 -0.3123 -0.2688 H 0.2234 0.2234 0.2234 C 0.5802 0.5549 0.4801 O -0.9106 -0.9034 -0.8973 H 0.2219 0.2219 0.2219 H 0.2207 0.2214 0.2240 H 0.2025 0.2024 0.2025 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.2419 0.1347 -0.0370 0.2794 0.7661 1 -> 3 0.2146 0.0482 -0.1472 0.2646 0.3642 2 -> 3 -0.1198 -0.0498 0.0460 0.1376 0.2096 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.1794 -0.4186 0.2473 0.5183 -0.3263 1 -> 3 0.2637 -0.4941 0.1659 0.5841 0.0653 2 -> 3 -0.1150 0.2373 -0.1109 0.2861 -0.0521 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 2.1668 -0.9034 0.0423 4.9260 1.1007 -0.5951 5.5986 1 -> 3 5.2942 -3.4119 -1.9320 11.8511 2.1133 0.0367 13.7229 2 -> 3 -2.3940 1.7088 0.8589 -5.9038 -0.7869 0.1487 6.6996 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0511489899 1.46 2 0.0157403590 1.44 3 0.0084482081 1.33 4 0.0036394779 1.28 5 0.0019780895 1.36 6 0.0006960189 1.19 7 0.0003036565 1.18 8 0.0001082180 1.13 9 0.0000381841 1.03 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 74.12 sec ---------------------------- Energy calculation finished, energy: -7.613879347E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 47 Energy 2.4711E-05 Target: 1.0000E-06 converged? no Max step 3.4663E-02 Target: 1.8000E-03 converged? no RMS step 7.8625E-04 Target: 1.2000E-03 converged? yes Max grad 5.3205E-04 Target: 4.5000E-04 converged? no RMS grad 1.3942E-05 Target: 3.0000E-04 converged? yes Predicted step length 2.1701E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 47 is 1.479e-03 DFTD Energy: -0.2240797 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 9.76e-03 <<< >>> Purifying P... IDMP = 1.20e-04 <<< >>> Purifying P... IDMP = 2.62e-08 <<< >>> Purifying P... IDMP = 6.66e-15 <<< 1 0.2834485723 -757.1888865819 -757.1888865819 1.09 ------------------------------------------------------------------------ FINAL ENERGY: -757.1888865819 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8433661763 DISPERSION CONTRIBUTION TO ENERGY: -0.2240797329 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.141053, -0.017798, 0.485703} ANGS QM DIPOLE MOMENT: {21.629261, 7.608399, 1.780530} (|D| = 22.997456) DEBYE MM DIPOLE MOMENT: {6.140265, 28.286856, -23.527784} (|D| = 37.301551) DEBYE TOT DIPOLE MOMENT: {27.769526, 35.895255, -21.747254} (|D| = 50.324537) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3904737072 -761.3904737072 0.0002138046 2.53 2 -761.3904749222 -0.0000012150 0.0000925656 1.83 3 -761.3904750469 -0.0000001247 0.0000366931 1.75 4 -761.3904750680 -0.0000000211 0.0000160882 1.58 5 -761.3904750706 -0.0000000026 0.0000062730 1.52 6 -761.3904750711 -0.0000000006 0.0000045843 1.83 7 -761.3904750714 -0.0000000003 0.0000033884 1.36 8 -761.3904750716 -0.0000000002 0.0000027426 1.28 9 -761.3904750717 -0.0000000001 0.0000020388 1.19 10 -761.3904750718 -0.0000000001 0.0000011674 1.44 11 -761.3904750719 -0.0000000001 0.0000004405 1.14 Canonicalizing Orbitals... State Averaged Energy: -761.3904750715 Singlet state 1 energy: -761.45583381815686 Singlet state 1 weight: 0.33333333333333 0.97325665604227 X56 X57 -0.15202111196109 X56 X58 -0.11736598078537 X57 X58 -0.08610057032187 X56 A57 B58 -0.08610057032187 X56 B57 A58 -0.02290168106762 A56 X57 B58 -0.02290168106762 B56 X57 A58 Singlet state 2 energy: -761.38794422385558 Singlet state 2 weight: 0.33333333333333 0.63558435588586 X56 A57 B58 0.63558435588586 X56 B57 A58 0.23474724877897 X56 X58 0.18309348644603 A56 B57 X58 0.18309348644603 B56 A57 X58 0.14282857627081 X56 X57 0.14060865386053 A56 X57 B58 0.14060865386053 B56 X57 A58 -0.09985361014305 X57 X58 Singlet state 3 energy: -761.32764717238888 Singlet state 3 weight: 0.33333333333333 -0.65023696432568 X56 X58 -0.41044196446267 A56 X57 B58 -0.41044196446267 B56 X57 A58 0.25484196348974 A56 B57 X58 0.25484196348974 B56 A57 X58 0.23022921802562 X57 X58 0.16291318168014 X56 A57 B58 0.16291318168014 X56 B57 A58 -0.06550513542449 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.45583382 2 singlet -761.38794422 0.06788959 1.84736955 671.13924658 3 singlet -761.32764717 0.12818665 3.48813553 355.44553722 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 16.6291 4.6502 1.8692 17.3680 2 16.6800 4.4929 2.4502 17.4474 3 19.9412 6.8912 2.4246 21.2372 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -3.0093 -1.5938 0.5875 3.4556 0.5404 1 -> 3 -1.6172 -0.4351 1.0377 1.9701 0.3317 2 -> 3 1.0863 0.4208 -0.6094 1.3147 0.0695 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5554 -0.5557 -0.5546 H 0.2116 0.2099 0.2133 C -0.3233 -0.3234 -0.3236 H 0.2424 0.2424 0.2424 H 0.1971 0.1968 0.1967 C 0.6006 0.5997 0.6721 N -0.7417 -0.7044 -0.7366 N -0.7008 -0.7022 -0.7031 C 0.7655 0.6845 0.7882 O -0.8949 -0.9017 -0.8509 C 0.0014 0.1319 0.2402 C -0.1802 -0.2728 -0.5858 H 0.2188 0.2199 0.2226 C -0.1013 -0.0283 0.1221 C -0.1227 -0.1701 -0.2619 H 0.2375 0.2371 0.2370 C -0.1964 -0.2299 -0.3170 H 0.2221 0.2221 0.2222 C -0.3140 -0.2978 -0.2428 H 0.2339 0.2340 0.2340 C -0.3380 -0.3122 -0.2686 H 0.2235 0.2235 0.2235 C 0.5800 0.5548 0.4799 O -0.9109 -0.9037 -0.8976 H 0.2218 0.2219 0.2218 H 0.2207 0.2213 0.2240 H 0.2025 0.2024 0.2025 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.2418 0.1347 -0.0370 0.2793 0.7658 1 -> 3 0.2146 0.0483 -0.1472 0.2647 0.3644 2 -> 3 -0.1198 -0.0498 0.0461 0.1376 0.2095 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.1793 -0.4185 0.2471 0.5180 -0.3263 1 -> 3 0.2640 -0.4942 0.1659 0.5844 0.0652 2 -> 3 -0.1151 0.2373 -0.1109 0.2861 -0.0520 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 2.1674 -0.9038 0.0420 4.9236 1.1013 -0.5943 5.5968 1 -> 3 5.2960 -3.4141 -1.9333 11.8507 2.1155 0.0371 13.7243 2 -> 3 -2.3945 1.7104 0.8597 -5.9027 -0.7878 0.1479 6.6994 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0511391507 1.44 2 0.0157356906 1.46 3 0.0084452891 1.36 4 0.0036374838 1.33 5 0.0019769273 1.33 6 0.0006955204 1.20 7 0.0003034489 1.12 8 0.0001081202 1.07 9 0.0000381379 1.00 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 70.26 sec ---------------------------- Energy calculation finished, energy: -7.613879442E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 48 Energy 9.5273E-06 Target: 1.0000E-06 converged? no Max step 7.4676E-03 Target: 1.8000E-03 converged? no RMS step 1.6139E-04 Target: 1.2000E-03 converged? yes Max grad 1.8984E-04 Target: 4.5000E-04 converged? yes RMS grad 8.6908E-06 Target: 3.0000E-04 converged? yes Predicted step length 3.9410E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 48 is 2.255e-03 DFTD Energy: -0.2240659 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 1.03e-02 <<< >>> Purifying P... IDMP = 1.33e-04 <<< >>> Purifying P... IDMP = 3.19e-08 <<< >>> Purifying P... IDMP = 9.99e-15 <<< 1 0.2831405452 -757.1887429666 -757.1887429666 0.84 ------------------------------------------------------------------------ FINAL ENERGY: -757.1887429666 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8432225610 DISPERSION CONTRIBUTION TO ENERGY: -0.2240658970 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.141053, -0.017800, 0.485705} ANGS QM DIPOLE MOMENT: {21.631083, 7.616919, 1.771041} (|D| = 23.001256) DEBYE MM DIPOLE MOMENT: {6.141198, 28.279638, -23.533632} (|D| = 37.299921) DEBYE TOT DIPOLE MOMENT: {27.772281, 35.896557, -21.762591} (|D| = 50.333615) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3904654669 -761.3904654669 0.0004255212 2.32 2 -761.3904685544 -0.0000030876 0.0001600191 1.72 3 -761.3904688482 -0.0000002937 0.0000622516 1.84 4 -761.3904688932 -0.0000000450 0.0000213842 1.58 5 -761.3904688979 -0.0000000048 0.0000098103 1.63 6 -761.3904688987 -0.0000000007 0.0000036504 1.54 7 -761.3904688989 -0.0000000002 0.0000019871 1.52 8 -761.3904688989 -0.0000000000 0.0000009677 1.40 Canonicalizing Orbitals... State Averaged Energy: -761.3904688989 Singlet state 1 energy: -761.45581369956267 Singlet state 1 weight: 0.33333333333333 0.97322158648904 X56 X57 -0.15202582914365 X56 X58 -0.11739377486187 X57 X58 -0.08627207143624 X56 A57 B58 -0.08627207143624 X56 B57 A58 -0.02291695742139 A56 X57 B58 -0.02291695742139 B56 X57 A58 Singlet state 2 energy: -761.38797085082160 Singlet state 2 weight: 0.33333333333333 0.63555576027170 X56 A57 B58 0.63555576027170 X56 B57 A58 0.23496948777512 X56 X58 0.18292163321029 A56 B57 X58 0.18292163321029 B56 A57 X58 0.14308264017937 X56 X57 0.14059746809549 A56 X57 B58 0.14059746809549 B56 X57 A58 -0.09999252573351 X57 X58 Singlet state 3 energy: -761.32762214641343 Singlet state 3 weight: 0.33333333333333 -0.64993861383139 X56 X58 -0.41040073976784 A56 X57 B58 -0.41040073976784 B56 X57 A58 0.25533972833701 A56 B57 X58 0.25533972833701 B56 A57 X58 0.23014735281721 X57 X58 0.16290959579573 X56 A57 B58 0.16290959579573 X56 B57 A58 -0.06541126278478 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.45581370 2 singlet -761.38797085 0.06784285 1.84609754 671.60167970 3 singlet -761.32762215 0.12819155 3.48826907 355.43193019 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 16.6359 4.6614 1.8594 17.3764 2 16.6865 4.5035 2.4404 17.4550 3 19.9495 6.9030 2.4136 21.2476 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -3.0086 -1.5936 0.5878 3.4550 0.5399 1 -> 3 -1.6179 -0.4358 1.0384 1.9713 0.3321 2 -> 3 1.0855 0.4206 -0.6095 1.3141 0.0695 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5553 -0.5556 -0.5545 H 0.2116 0.2099 0.2133 C -0.3233 -0.3234 -0.3236 H 0.2424 0.2424 0.2424 H 0.1971 0.1969 0.1968 C 0.6006 0.5997 0.6721 N -0.7416 -0.7044 -0.7366 N -0.7008 -0.7022 -0.7031 C 0.7656 0.6845 0.7883 O -0.8951 -0.9018 -0.8510 C 0.0014 0.1318 0.2402 C -0.1801 -0.2726 -0.5858 H 0.2187 0.2198 0.2226 C -0.1012 -0.0283 0.1222 C -0.1226 -0.1699 -0.2618 H 0.2375 0.2371 0.2370 C -0.1964 -0.2298 -0.3171 H 0.2220 0.2221 0.2221 C -0.3139 -0.2977 -0.2427 H 0.2341 0.2341 0.2341 C -0.3380 -0.3122 -0.2685 H 0.2237 0.2236 0.2237 C 0.5798 0.5546 0.4796 O -0.9113 -0.9041 -0.8979 H 0.2218 0.2218 0.2218 H 0.2207 0.2213 0.2240 H 0.2025 0.2024 0.2024 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.2416 0.1346 -0.0370 0.2790 0.7650 1 -> 3 0.2147 0.0484 -0.1473 0.2648 0.3648 2 -> 3 -0.1197 -0.0498 0.0461 0.1376 0.2093 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.1791 -0.4180 0.2470 0.5175 -0.3263 1 -> 3 0.2643 -0.4943 0.1661 0.5846 0.0651 2 -> 3 -0.1151 0.2372 -0.1109 0.2861 -0.0520 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 2.1675 -0.9050 0.0414 4.9200 1.1019 -0.5929 5.5938 1 -> 3 5.2977 -3.4182 -1.9350 11.8531 2.1171 0.0387 13.7286 2 -> 3 -2.3957 1.7130 0.8610 -5.9037 -0.7890 0.1466 6.7017 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0511198541 1.46 2 0.0157261396 1.43 3 0.0084398747 1.34 4 0.0036355861 1.29 5 0.0019758517 1.23 6 0.0006950835 1.19 7 0.0003032625 1.16 8 0.0001080569 1.16 9 0.0000381158 1.15 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 66.70 sec ---------------------------- Energy calculation finished, energy: -7.613879709E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 49 Energy 2.6627E-05 Target: 1.0000E-06 converged? no Max step 1.1377E-02 Target: 1.8000E-03 converged? no RMS step 2.9308E-04 Target: 1.2000E-03 converged? yes Max grad 5.5073E-04 Target: 4.5000E-04 converged? no RMS grad 1.1236E-05 Target: 3.0000E-04 converged? yes Predicted step length 4.7915E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 49 is 2.694e-03 **** resetting density **** DFTD Energy: -0.2240647 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 6.44e-15 <<< 1 0.2827587840 -757.1781691594 -757.1781691594 0.91 ------------------------------------------------------------------------ FINAL ENERGY: -757.1781691594 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8326487538 DISPERSION CONTRIBUTION TO ENERGY: -0.2240647366 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.141054, -0.017802, 0.485707} ANGS QM DIPOLE MOMENT: {21.673134, 7.667517, 1.741106} (|D| = 23.055303) DEBYE MM DIPOLE MOMENT: {6.146941, 28.276089, -23.527057} (|D| = 37.294028) DEBYE TOT DIPOLE MOMENT: {27.820076, 35.943606, -21.785951} (|D| = 50.403642) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3904329196 -761.3904329196 0.0005627005 2.37 2 -761.3904370912 -0.0000041716 0.0002149664 1.80 3 -761.3904375036 -0.0000004123 0.0000831070 1.69 4 -761.3904375671 -0.0000000635 0.0000231779 1.61 5 -761.3904375701 -0.0000000030 0.0000095834 1.46 6 -761.3904375706 -0.0000000006 0.0000043819 1.35 7 -761.3904375708 -0.0000000001 0.0000010728 1.30 8 -761.3904375707 0.0000000000 0.0000005922 1.24 Canonicalizing Orbitals... State Averaged Energy: -761.3904375708 Singlet state 1 energy: -761.45575863770057 Singlet state 1 weight: 0.33333333333333 0.97318875911638 X56 X57 -0.15200295421316 X56 X58 -0.11744522228476 X57 X58 -0.08643999610675 X56 A57 B58 -0.08643999610675 X56 B57 A58 -0.02292374765860 A56 X57 B58 -0.02292374765860 B56 X57 A58 Singlet state 2 energy: -761.38798464726108 Singlet state 2 weight: 0.33333333333333 0.63552183882233 X56 A57 B58 0.63552183882233 X56 B57 A58 0.23518307922228 X56 X58 0.18273186475692 A56 B57 X58 0.18273186475692 B56 A57 X58 0.14330612380894 X56 X57 0.14065500386883 A56 X57 B58 0.14065500386883 B56 X57 A58 -0.10013356013046 X57 X58 Singlet state 3 energy: -761.32756942745470 Singlet state 3 weight: 0.33333333333333 -0.64964377314612 X56 X58 -0.41030336066231 A56 X57 B58 -0.41030336066231 B56 X57 A58 0.25590632174301 A56 B57 X58 0.25590632174301 B56 A57 X58 0.23008287167026 X57 X58 0.16292144786947 X56 A57 B58 0.16292144786947 X56 B57 A58 -0.06530128074559 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.45575864 2 singlet -761.38798465 0.06777399 1.84422381 672.28402628 3 singlet -761.32756943 0.12818921 3.48820531 355.43842639 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 16.6322 4.6713 1.8534 17.3749 2 16.6874 4.5146 2.4331 17.4577 3 19.9512 6.9139 2.4039 21.2516 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -3.0076 -1.5930 0.5881 3.4538 0.5390 1 -> 3 -1.6188 -0.4365 1.0391 1.9725 0.3325 2 -> 3 1.0851 0.4203 -0.6100 1.3138 0.0695 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5553 -0.5555 -0.5544 H 0.2116 0.2099 0.2133 C -0.3233 -0.3233 -0.3235 H 0.2424 0.2424 0.2424 H 0.1972 0.1969 0.1968 C 0.6006 0.5997 0.6722 N -0.7417 -0.7045 -0.7367 N -0.7008 -0.7022 -0.7031 C 0.7655 0.6846 0.7883 O -0.8951 -0.9018 -0.8509 C 0.0013 0.1318 0.2402 C -0.1799 -0.2725 -0.5855 H 0.2186 0.2197 0.2224 C -0.1011 -0.0284 0.1221 C -0.1224 -0.1698 -0.2618 H 0.2375 0.2370 0.2369 C -0.1964 -0.2298 -0.3170 H 0.2220 0.2221 0.2221 C -0.3139 -0.2978 -0.2427 H 0.2341 0.2341 0.2342 C -0.3379 -0.3122 -0.2685 H 0.2237 0.2236 0.2237 C 0.5797 0.5545 0.4794 O -0.9112 -0.9040 -0.8979 H 0.2217 0.2217 0.2217 H 0.2207 0.2213 0.2239 H 0.2024 0.2023 0.2024 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.2413 0.1344 -0.0370 0.2787 0.7638 1 -> 3 0.2148 0.0485 -0.1474 0.2650 0.3652 2 -> 3 -0.1197 -0.0497 0.0462 0.1376 0.2091 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.1786 -0.4175 0.2471 0.5169 -0.3269 1 -> 3 0.2646 -0.4942 0.1663 0.5847 0.0651 2 -> 3 -0.1152 0.2372 -0.1110 0.2861 -0.0519 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 2.1659 -0.9056 0.0410 4.9118 1.1016 -0.5916 5.5859 1 -> 3 5.2978 -3.4218 -1.9367 11.8526 2.1180 0.0394 13.7294 2 -> 3 -2.3973 1.7168 0.8629 -5.9064 -0.7902 0.1453 6.7060 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0511006247 1.47 2 0.0157148936 1.42 3 0.0084344681 1.36 4 0.0036327455 1.53 5 0.0019742341 1.25 6 0.0006946339 1.19 7 0.0003030194 1.13 8 0.0001080087 1.07 9 0.0000380800 1.00 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 65.41 sec ---------------------------- Energy calculation finished, energy: -7.613879846E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 50 Energy 1.3796E-05 Target: 1.0000E-06 converged? no Max step 1.3211E-02 Target: 1.8000E-03 converged? no RMS step 3.5633E-04 Target: 1.2000E-03 converged? yes Max grad 5.8678E-04 Target: 4.5000E-04 converged? no RMS grad 1.3885E-05 Target: 3.0000E-04 converged? yes Predicted step length 9.5749E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 50 is 4.956e-03 DFTD Energy: -0.2240648 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 1.58e-03 <<< >>> Purifying P... IDMP = 2.92e-06 <<< >>> Purifying P... IDMP = 1.52e-11 <<< >>> Purifying P... IDMP = 9.99e-16 <<< 1 0.2835906713 -757.1778697885 -757.1778697885 0.88 ------------------------------------------------------------------------ FINAL ENERGY: -757.1778697885 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8323493829 DISPERSION CONTRIBUTION TO ENERGY: -0.2240648449 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.141055, -0.017808, 0.485709} ANGS QM DIPOLE MOMENT: {21.667058, 7.681033, 1.725589} (|D| = 23.052925) DEBYE MM DIPOLE MOMENT: {6.160912, 28.276527, -23.514612} (|D| = 37.288816) DEBYE TOT DIPOLE MOMENT: {27.827970, 35.957560, -21.789024} (|D| = 50.419278) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3903563503 -761.3903563503 0.0011416673 2.38 2 -761.3903717087 -0.0000153584 0.0004444545 1.99 3 -761.3903732308 -0.0000015221 0.0001664094 1.80 4 -761.3903734648 -0.0000002340 0.0000379844 1.84 5 -761.3903734758 -0.0000000110 0.0000182304 1.48 6 -761.3903734779 -0.0000000021 0.0000078783 1.46 7 -761.3903734784 -0.0000000005 0.0000024259 1.43 8 -761.3903734784 -0.0000000000 0.0000013662 1.28 9 -761.3903734784 -0.0000000000 0.0000007477 1.26 Canonicalizing Orbitals... State Averaged Energy: -761.3903734786 Singlet state 1 energy: -761.45564611435987 Singlet state 1 weight: 0.33333333333333 0.97311538599584 X56 X57 -0.15198833798374 X56 X58 -0.11753070214547 X57 X58 -0.08681023856076 X56 A57 B58 -0.08681023856076 X56 B57 A58 -0.02290781219621 A56 X57 B58 -0.02290781219621 B56 X57 A58 Singlet state 2 energy: -761.38801139148268 Singlet state 2 weight: 0.33333333333333 0.63544525857473 X56 A57 B58 0.63544525857473 X56 B57 A58 0.23562599625284 X56 X58 0.18233612950878 A56 B57 X58 0.18233612950878 B56 A57 X58 0.14380047945568 X56 X57 0.14079283972997 A56 X57 B58 0.14079283972997 B56 X57 A58 -0.10041057225723 X57 X58 Singlet state 3 energy: -761.32746292991510 Singlet state 3 weight: 0.33333333333333 -0.64912333443137 X56 X58 -0.41003576056874 A56 X57 B58 -0.41003576056874 B56 X57 A58 0.25704748471772 A56 B57 X58 0.25704748471772 B56 A57 X58 0.22995327291593 X57 X58 0.16297244863046 X56 A57 B58 0.16297244863046 X56 B57 A58 -0.06507597296202 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.45564611 2 singlet -761.38801139 0.06763472 1.84043415 673.66833531 3 singlet -761.32746293 0.12818318 3.48804134 355.45513530 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 16.6196 4.6869 1.8444 17.3661 2 16.6830 4.5326 2.4222 17.4566 3 19.9536 6.9341 2.3869 21.2586 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -3.0054 -1.5913 0.5883 3.4512 0.5371 1 -> 3 -1.6207 -0.4373 1.0402 1.9748 0.3333 2 -> 3 1.0849 0.4197 -0.6109 1.3139 0.0697 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5551 -0.5554 -0.5543 H 0.2116 0.2099 0.2134 C -0.3231 -0.3232 -0.3234 H 0.2423 0.2423 0.2423 H 0.1972 0.1970 0.1969 C 0.6006 0.5997 0.6722 N -0.7418 -0.7046 -0.7368 N -0.7007 -0.7021 -0.7030 C 0.7653 0.6846 0.7883 O -0.8950 -0.9016 -0.8508 C 0.0012 0.1318 0.2401 C -0.1796 -0.2724 -0.5851 H 0.2184 0.2194 0.2222 C -0.1012 -0.0287 0.1219 C -0.1222 -0.1695 -0.2615 H 0.2374 0.2369 0.2368 C -0.1965 -0.2298 -0.3170 H 0.2221 0.2221 0.2222 C -0.3139 -0.2978 -0.2429 H 0.2342 0.2342 0.2343 C -0.3379 -0.3122 -0.2685 H 0.2236 0.2236 0.2236 C 0.5796 0.5544 0.4792 O -0.9109 -0.9038 -0.8978 H 0.2216 0.2216 0.2216 H 0.2207 0.2213 0.2239 H 0.2023 0.2022 0.2022 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.2407 0.1340 -0.0370 0.2779 0.7615 1 -> 3 0.2151 0.0487 -0.1475 0.2653 0.3660 2 -> 3 -0.1198 -0.0497 0.0463 0.1377 0.2088 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.1777 -0.4164 0.2473 0.5159 -0.3280 1 -> 3 0.2652 -0.4940 0.1671 0.5851 0.0651 2 -> 3 -0.1152 0.2373 -0.1114 0.2863 -0.0519 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 2.1618 -0.9060 0.0407 4.8946 1.1012 -0.5893 5.5689 1 -> 3 5.2955 -3.4264 -1.9386 11.8505 2.1170 0.0404 13.7280 2 -> 3 -2.4007 1.7233 0.8662 -5.9141 -0.7921 0.1431 6.7163 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0510544188 1.49 2 0.0156856519 1.43 3 0.0084187808 1.38 4 0.0036240438 1.28 5 0.0019696243 1.23 6 0.0006932621 1.19 7 0.0003023454 1.12 8 0.0001078463 1.07 9 0.0000379638 1.00 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 66.72 sec ---------------------------- Energy calculation finished, energy: -7.613880114E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 51 Energy 2.6744E-05 Target: 1.0000E-06 converged? no Max step 2.4133E-02 Target: 1.8000E-03 converged? no RMS step 7.1205E-04 Target: 1.2000E-03 converged? yes Max grad 3.7021E-04 Target: 4.5000E-04 converged? yes RMS grad 1.2508E-05 Target: 3.0000E-04 converged? yes Predicted step length 7.8822E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 51 is 3.600e-03 DFTD Energy: -0.2240759 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 2.79e-03 <<< >>> Purifying P... IDMP = 9.24e-06 <<< >>> Purifying P... IDMP = 1.54e-10 <<< >>> Purifying P... IDMP = 8.88e-16 <<< 1 0.2834713127 -757.1775710811 -757.1775710811 0.99 ------------------------------------------------------------------------ FINAL ENERGY: -757.1775710811 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8320506755 DISPERSION CONTRIBUTION TO ENERGY: -0.2240758587 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.141056, -0.017812, 0.485710} ANGS QM DIPOLE MOMENT: {21.660962, 7.684155, 1.717785} (|D| = 23.047653) DEBYE MM DIPOLE MOMENT: {6.176706, 28.282806, -23.493436} (|D| = 37.282842) DEBYE TOT DIPOLE MOMENT: {27.837668, 35.966961, -21.775650} (|D| = 50.425559) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3902998406 -761.3902998406 0.0009829302 2.38 2 -761.3903099204 -0.0000100797 0.0003729216 1.78 3 -761.3903109469 -0.0000010266 0.0001452681 1.67 4 -761.3903111116 -0.0000001647 0.0000299938 1.64 5 -761.3903111250 -0.0000000134 0.0000134074 1.72 6 -761.3903111276 -0.0000000026 0.0000076706 1.44 7 -761.3903111284 -0.0000000009 0.0000059533 1.44 8 -761.3903111287 -0.0000000003 0.0000049492 1.32 9 -761.3903111290 -0.0000000002 0.0000037137 1.29 10 -761.3903111291 -0.0000000001 0.0000023582 1.41 11 -761.3903111292 -0.0000000001 0.0000012011 1.25 12 -761.3903111291 0.0000000000 0.0000004824 1.20 Canonicalizing Orbitals... State Averaged Energy: -761.3903111296 Singlet state 1 energy: -761.45553951862303 Singlet state 1 weight: 0.33333333333333 0.97306541517025 X56 X57 -0.15192416015113 X56 X58 -0.11766335140909 X57 X58 -0.08704038938188 X56 A57 B58 -0.08704038938188 X56 B57 A58 -0.02296097590465 A56 X57 B58 -0.02296097590465 B56 X57 A58 Singlet state 2 energy: -761.38801956080761 Singlet state 2 weight: 0.33333333333333 0.63540119446185 X56 A57 B58 0.63540119446185 X56 B57 A58 0.23575111855081 X56 X58 0.18215577196308 A56 B57 X58 0.18215577196308 B56 A57 X58 0.14407046307650 X56 X57 0.14093134114618 A56 X57 B58 0.14093134114618 B56 X57 A58 -0.10055356567737 X57 X58 Singlet state 3 energy: -761.32737430944258 Singlet state 3 weight: 0.33333333333333 -0.64875850127776 X56 X58 -0.40987442311938 A56 X57 B58 -0.40987442311938 B56 X57 A58 0.25781230142133 A56 B57 X58 0.25781230142133 B56 A57 X58 0.22996149908591 X57 X58 0.16291426416598 X56 A57 B58 0.16291426416598 X56 B57 A58 -0.06495806368183 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.45553952 2 singlet -761.38801956 0.06751996 1.83731123 674.81338325 3 singlet -761.32737431 0.12816521 3.48755221 355.50498814 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 16.6021 4.6914 1.8430 17.3504 2 16.6783 4.5423 2.4178 17.4541 3 19.9471 6.9431 2.3814 21.2548 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -3.0046 -1.5897 0.5890 3.4499 0.5357 1 -> 3 -1.6220 -0.4368 1.0408 1.9761 0.3337 2 -> 3 1.0851 0.4189 -0.6116 1.3141 0.0698 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5551 -0.5554 -0.5543 H 0.2116 0.2100 0.2134 C -0.3230 -0.3230 -0.3232 H 0.2422 0.2422 0.2422 H 0.1972 0.1970 0.1969 C 0.6007 0.6000 0.6724 N -0.7419 -0.7048 -0.7370 N -0.7008 -0.7022 -0.7030 C 0.7650 0.6846 0.7883 O -0.8951 -0.9016 -0.8508 C 0.0012 0.1321 0.2402 C -0.1794 -0.2725 -0.5849 H 0.2184 0.2193 0.2221 C -0.1010 -0.0287 0.1216 C -0.1221 -0.1695 -0.2614 H 0.2373 0.2368 0.2367 C -0.1966 -0.2299 -0.3170 H 0.2222 0.2222 0.2223 C -0.3140 -0.2979 -0.2429 H 0.2343 0.2343 0.2343 C -0.3379 -0.3123 -0.2686 H 0.2235 0.2234 0.2235 C 0.5794 0.5542 0.4790 O -0.9104 -0.9033 -0.8974 H 0.2216 0.2216 0.2216 H 0.2206 0.2213 0.2239 H 0.2022 0.2021 0.2021 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.2402 0.1337 -0.0369 0.2774 0.7597 1 -> 3 0.2152 0.0486 -0.1475 0.2654 0.3663 2 -> 3 -0.1198 -0.0496 0.0465 0.1377 0.2085 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.1768 -0.4155 0.2479 0.5152 -0.3292 1 -> 3 0.2653 -0.4934 0.1678 0.5848 0.0653 2 -> 3 -0.1152 0.2372 -0.1117 0.2864 -0.0519 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 2.1576 -0.9070 0.0408 4.8832 1.1003 -0.5884 5.5571 1 -> 3 5.2923 -3.4300 -1.9400 11.8522 2.1134 0.0422 13.7288 2 -> 3 -2.4036 1.7282 0.8687 -5.9238 -0.7927 0.1413 6.7274 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0510293248 1.54 2 0.0156716511 1.44 3 0.0084148203 1.34 4 0.0036227877 1.30 5 0.0019687075 1.23 6 0.0006934200 1.19 7 0.0003022643 1.17 8 0.0001079238 1.06 9 0.0000379635 1.00 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 70.57 sec ---------------------------- Energy calculation finished, energy: -7.613880196E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 52 Energy 8.1693E-06 Target: 1.0000E-06 converged? no Max step 1.6488E-02 Target: 1.8000E-03 converged? no RMS step 5.8617E-04 Target: 1.2000E-03 converged? yes Max grad 8.9542E-04 Target: 4.5000E-04 converged? no RMS grad 1.7397E-05 Target: 3.0000E-04 converged? yes Predicted step length 1.4725E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 52 is 6.195e-04 DFTD Energy: -0.2240799 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 2.98e-03 <<< >>> Purifying P... IDMP = 1.05e-05 <<< >>> Purifying P... IDMP = 1.98e-10 <<< >>> Purifying P... IDMP = 1.33e-15 <<< 1 0.2837469984 -757.1775778208 -757.1775778208 0.84 ------------------------------------------------------------------------ FINAL ENERGY: -757.1775778208 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8320574152 DISPERSION CONTRIBUTION TO ENERGY: -0.2240799069 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.141057, -0.017812, 0.485710} ANGS QM DIPOLE MOMENT: {21.658326, 7.685353, 1.716903} (|D| = 23.045509) DEBYE MM DIPOLE MOMENT: {6.176319, 28.285949, -23.486245} (|D| = 37.280633) DEBYE TOT DIPOLE MOMENT: {27.834645, 35.971302, -21.769342} (|D| = 50.424263) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3903254426 -761.3903254426 0.0001304031 2.40 2 -761.3903257754 -0.0000003328 0.0000538236 1.75 3 -761.3903258086 -0.0000000332 0.0000347821 1.53 4 -761.3903258152 -0.0000000066 0.0000087343 1.45 5 -761.3903258161 -0.0000000008 0.0000036636 1.37 6 -761.3903258163 -0.0000000002 0.0000026875 1.30 7 -761.3903258164 -0.0000000001 0.0000021692 1.26 8 -761.3903258165 -0.0000000001 0.0000017008 1.22 9 -761.3903258165 -0.0000000001 0.0000012768 1.19 10 -761.3903258166 -0.0000000001 0.0000007100 1.17 Canonicalizing Orbitals... State Averaged Energy: -761.3903258168 Singlet state 1 energy: -761.45554683769660 Singlet state 1 weight: 0.33333333333333 0.97306392499827 X56 X57 -0.15195060465480 X56 X58 -0.11765907664744 X57 X58 -0.08703109368416 X56 A57 B58 -0.08703109368416 X56 B57 A58 -0.02295169034912 A56 X57 B58 -0.02295169034912 B56 X57 A58 Singlet state 2 energy: -761.38803290209944 Singlet state 2 weight: 0.33333333333333 0.63539659620691 X56 A57 B58 0.63539659620691 X56 B57 A58 0.23576651198873 X56 X58 0.18217212752515 A56 B57 X58 0.18217212752515 B56 A57 X58 0.14406441030272 X56 X57 0.14091881084498 A56 X57 B58 0.14091881084498 B56 X57 A58 -0.10056012118198 X57 X58 Singlet state 3 energy: -761.32739771055014 Singlet state 3 weight: 0.33333333333333 -0.64881675580960 X56 X58 -0.40983756914371 A56 X57 B58 -0.40983756914371 B56 X57 A58 0.25778379086367 A56 B57 X58 0.25778379086367 B56 A57 X58 0.22997540327193 X57 X58 0.16292315085637 X56 A57 B58 0.16292315085637 X56 B57 A58 -0.06497378912563 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.45554684 2 singlet -761.38803290 0.06751394 1.83714736 674.87357635 3 singlet -761.32739771 0.12814913 3.48711460 355.54960213 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 16.5984 4.6932 1.8436 17.3474 2 16.6732 4.5429 2.4185 17.4494 3 19.9436 6.9440 2.3808 21.2517 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -3.0043 -1.5896 0.5892 3.4496 0.5356 1 -> 3 -1.6219 -0.4367 1.0409 1.9760 0.3336 2 -> 3 1.0854 0.4190 -0.6118 1.3145 0.0698 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5551 -0.5554 -0.5543 H 0.2116 0.2100 0.2134 C -0.3229 -0.3230 -0.3232 H 0.2421 0.2421 0.2421 H 0.1972 0.1970 0.1969 C 0.6007 0.5999 0.6724 N -0.7420 -0.7049 -0.7370 N -0.7007 -0.7021 -0.7029 C 0.7650 0.6845 0.7882 O -0.8951 -0.9016 -0.8507 C 0.0011 0.1320 0.2402 C -0.1794 -0.2724 -0.5849 H 0.2184 0.2193 0.2221 C -0.1011 -0.0288 0.1216 C -0.1221 -0.1695 -0.2614 H 0.2373 0.2368 0.2367 C -0.1968 -0.2300 -0.3171 H 0.2223 0.2223 0.2224 C -0.3139 -0.2979 -0.2430 H 0.2342 0.2342 0.2343 C -0.3379 -0.3122 -0.2686 H 0.2234 0.2234 0.2234 C 0.5794 0.5543 0.4791 O -0.9103 -0.9032 -0.8972 H 0.2216 0.2216 0.2216 H 0.2206 0.2213 0.2239 H 0.2022 0.2021 0.2022 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.2402 0.1337 -0.0370 0.2774 0.7596 1 -> 3 0.2151 0.0486 -0.1475 0.2653 0.3663 2 -> 3 -0.1198 -0.0496 0.0465 0.1377 0.2085 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.1768 -0.4156 0.2481 0.5153 -0.3295 1 -> 3 0.2655 -0.4934 0.1678 0.5849 0.0654 2 -> 3 -0.1152 0.2372 -0.1118 0.2864 -0.0519 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 2.1573 -0.9065 0.0410 4.8813 1.1003 -0.5886 5.5553 1 -> 3 5.2913 -3.4296 -1.9402 11.8490 2.1130 0.0416 13.7255 2 -> 3 -2.4031 1.7284 0.8688 -5.9231 -0.7923 0.1414 6.7266 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0510326703 1.52 2 0.0156736777 1.41 3 0.0084157006 1.35 4 0.0036222610 1.43 5 0.0019684333 1.31 6 0.0006933130 1.19 7 0.0003022143 1.15 8 0.0001079021 1.14 9 0.0000379332 1.00 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 67.25 sec ---------------------------- Energy calculation finished, energy: -7.613880329E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 53 Energy 1.3341E-05 Target: 1.0000E-06 converged? no Max step 2.4375E-03 Target: 1.8000E-03 converged? no RMS step 1.0951E-04 Target: 1.2000E-03 converged? yes Max grad 2.1692E-04 Target: 4.5000E-04 converged? yes RMS grad 9.1189E-06 Target: 3.0000E-04 converged? yes Predicted step length 2.2141E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 53 is 8.777e-04 DFTD Energy: -0.2240807 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 3.26e-03 <<< >>> Purifying P... IDMP = 1.25e-05 <<< >>> Purifying P... IDMP = 2.80e-10 <<< >>> Purifying P... IDMP = 9.99e-16 <<< 1 0.2839019631 -757.1775820611 -757.1775820611 0.84 ------------------------------------------------------------------------ FINAL ENERGY: -757.1775820611 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8320616555 DISPERSION CONTRIBUTION TO ENERGY: -0.2240806985 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.141058, -0.017814, 0.485709} ANGS QM DIPOLE MOMENT: {21.656211, 7.686705, 1.714079} (|D| = 23.043762) DEBYE MM DIPOLE MOMENT: {6.174079, 28.290044, -23.478015} (|D| = 37.278185) DEBYE TOT DIPOLE MOMENT: {27.830291, 35.976749, -21.763936} (|D| = 50.423412) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3903423790 -761.3903423790 0.0002166259 2.42 2 -761.3903430257 -0.0000006467 0.0000888790 1.69 3 -761.3903430932 -0.0000000675 0.0000317673 1.62 4 -761.3903431052 -0.0000000119 0.0000149659 1.47 5 -761.3903431067 -0.0000000015 0.0000045058 1.44 6 -761.3903431069 -0.0000000003 0.0000024744 1.35 7 -761.3903431070 -0.0000000001 0.0000016520 1.26 8 -761.3903431071 -0.0000000001 0.0000013206 1.33 9 -761.3903431071 -0.0000000001 0.0000010458 1.18 10 -761.3903431072 -0.0000000001 0.0000006895 1.34 Canonicalizing Orbitals... State Averaged Energy: -761.3903431072 Singlet state 1 energy: -761.45555542849024 Singlet state 1 weight: 0.33333333333333 0.97305787930127 X56 X57 -0.15199602390946 X56 X58 -0.11764860115291 X57 X58 -0.08703380648697 X56 A57 B58 -0.08703380648697 X56 B57 A58 -0.02294739152997 A56 X57 B58 -0.02294739152997 B56 X57 A58 Singlet state 2 energy: -761.38804575956726 Singlet state 2 weight: 0.33333333333333 0.63538774283977 X56 A57 B58 0.63538774283977 X56 B57 A58 0.23578224691462 X56 X58 0.18219999936048 A56 B57 X58 0.18219999936048 B56 A57 X58 0.14408322535883 X56 X57 0.14089691555174 A56 X57 B58 0.14089691555174 B56 X57 A58 -0.10056852166629 X57 X58 Singlet state 3 energy: -761.32742813348466 Singlet state 3 weight: 0.33333333333333 -0.64888604123513 X56 X58 -0.40980080870381 A56 X57 B58 -0.40980080870381 B56 X57 A58 0.25773670362882 A56 B57 X58 0.25773670362882 B56 A57 X58 0.22999470042145 X57 X58 0.16293324370594 X56 A57 B58 0.16293324370594 X56 B57 A58 -0.06500028488920 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.45555543 2 singlet -761.38804576 0.06750967 1.83703125 674.91622899 3 singlet -761.32742813 0.12812730 3.48652051 355.61018570 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 16.5961 4.6965 1.8421 17.3459 2 16.6679 4.5445 2.4176 17.4446 3 19.9410 6.9468 2.3788 21.2499 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -3.0043 -1.5896 0.5895 3.4496 0.5356 1 -> 3 -1.6218 -0.4364 1.0409 1.9759 0.3335 2 -> 3 1.0857 0.4190 -0.6119 1.3148 0.0699 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5551 -0.5554 -0.5543 H 0.2116 0.2099 0.2134 C -0.3229 -0.3229 -0.3232 H 0.2421 0.2421 0.2421 H 0.1972 0.1970 0.1969 C 0.6007 0.5999 0.6724 N -0.7420 -0.7049 -0.7370 N -0.7006 -0.7020 -0.7029 C 0.7649 0.6845 0.7881 O -0.8950 -0.9015 -0.8507 C 0.0012 0.1319 0.2402 C -0.1794 -0.2723 -0.5849 H 0.2184 0.2193 0.2221 C -0.1012 -0.0288 0.1216 C -0.1221 -0.1695 -0.2614 H 0.2373 0.2368 0.2367 C -0.1970 -0.2302 -0.3173 H 0.2223 0.2223 0.2224 C -0.3138 -0.2978 -0.2430 H 0.2342 0.2342 0.2343 C -0.3377 -0.3121 -0.2685 H 0.2234 0.2234 0.2234 C 0.5794 0.5543 0.4791 O -0.9102 -0.9031 -0.8972 H 0.2217 0.2217 0.2217 H 0.2206 0.2212 0.2238 H 0.2022 0.2021 0.2022 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.2402 0.1337 -0.0370 0.2773 0.7596 1 -> 3 0.2151 0.0486 -0.1475 0.2653 0.3662 2 -> 3 -0.1198 -0.0496 0.0465 0.1377 0.2086 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.1768 -0.4156 0.2484 0.5155 -0.3298 1 -> 3 0.2656 -0.4932 0.1680 0.5848 0.0655 2 -> 3 -0.1153 0.2372 -0.1120 0.2865 -0.0520 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 2.1574 -0.9065 0.0411 4.8803 1.1008 -0.5888 5.5546 1 -> 3 5.2908 -3.4297 -1.9408 11.8468 2.1125 0.0418 13.7234 2 -> 3 -2.4027 1.7285 0.8688 -5.9225 -0.7919 0.1412 6.7259 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0510346551 1.45 2 0.0156761127 1.39 3 0.0084173594 1.42 4 0.0036226400 1.28 5 0.0019686551 1.23 6 0.0006933383 1.20 7 0.0003022382 1.12 8 0.0001078973 1.11 9 0.0000379115 1.04 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 67.31 sec ---------------------------- Energy calculation finished, energy: -7.613880458E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 54 Energy 1.2857E-05 Target: 1.0000E-06 converged? no Max step 3.4894E-03 Target: 1.8000E-03 converged? no RMS step 1.6466E-04 Target: 1.2000E-03 converged? yes Max grad 3.8380E-04 Target: 4.5000E-04 converged? yes RMS grad 8.6792E-06 Target: 3.0000E-04 converged? yes Predicted step length 4.4956E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 54 is 2.076e-03 DFTD Energy: -0.2240779 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 3.89e-03 <<< >>> Purifying P... IDMP = 1.80e-05 <<< >>> Purifying P... IDMP = 5.77e-10 <<< >>> Purifying P... IDMP = 8.88e-16 <<< 1 0.2838233882 -757.1775256758 -757.1775256758 0.85 ------------------------------------------------------------------------ FINAL ENERGY: -757.1775256758 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8320052702 DISPERSION CONTRIBUTION TO ENERGY: -0.2240779284 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.141059, -0.017816, 0.485710} ANGS QM DIPOLE MOMENT: {21.653666, 7.691964, 1.706606} (|D| = 23.042570) DEBYE MM DIPOLE MOMENT: {6.173692, 28.293263, -23.465220} (|D| = 37.272507) DEBYE TOT DIPOLE MOMENT: {27.827357, 35.985227, -21.758614} (|D| = 50.425546) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3903409635 -761.3903409635 0.0005215091 2.35 2 -761.3903435486 -0.0000025851 0.0002022194 1.84 3 -761.3903438180 -0.0000002694 0.0000771833 1.62 4 -761.3903438626 -0.0000000446 0.0000145232 1.71 5 -761.3903438648 -0.0000000022 0.0000065932 1.53 6 -761.3903438654 -0.0000000005 0.0000034318 1.46 7 -761.3903438654 0.0000000000 0.0000015161 1.49 8 -761.3903438654 -0.0000000001 0.0000009589 1.22 Canonicalizing Orbitals... State Averaged Energy: -761.3903438655 Singlet state 1 energy: -761.45553739855075 Singlet state 1 weight: 0.33333333333333 0.97303593643767 X56 X57 -0.15204350139825 X56 X58 -0.11766138928310 X57 X58 -0.08710301971777 X56 A57 B58 -0.08710301971777 X56 B57 A58 -0.02296133925024 A56 X57 B58 -0.02296133925024 B56 X57 A58 Singlet state 2 energy: -761.38805530645436 Singlet state 2 weight: 0.33333333333333 0.63536725232276 X56 A57 B58 0.63536725232276 X56 B57 A58 0.23584353571019 X56 X58 0.18218712056623 A56 B57 X58 0.18218712056623 B56 A57 X58 0.14419506822378 X56 X57 0.14087931819158 A56 X57 B58 0.14087931819158 B56 X57 A58 -0.10061938146617 X57 X58 Singlet state 3 energy: -761.32743889149560 Singlet state 3 weight: 0.33333333333333 -0.64885809882433 X56 X58 -0.40973913742303 A56 X57 B58 -0.40973913742303 B56 X57 A58 0.25786765394728 A56 B57 X58 0.25786765394728 B56 A57 X58 0.23001146579430 X57 X58 0.16292403543759 X56 A57 B58 0.16292403543759 X56 B57 A58 -0.06500488573811 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.45553740 2 singlet -761.38805531 0.06748209 1.83628085 675.19203621 3 singlet -761.32743889 0.12809851 3.48573715 355.69010301 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 16.5939 4.7053 1.8366 17.3457 2 16.6638 4.5517 2.4125 17.4419 3 19.9397 6.9557 2.3722 21.2509 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -3.0040 -1.5897 0.5902 3.4496 0.5353 1 -> 3 -1.6219 -0.4363 1.0412 1.9761 0.3335 2 -> 3 1.0858 0.4190 -0.6121 1.3150 0.0699 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5551 -0.5554 -0.5543 H 0.2116 0.2099 0.2134 C -0.3228 -0.3229 -0.3231 H 0.2421 0.2421 0.2421 H 0.1972 0.1970 0.1969 C 0.6007 0.5999 0.6724 N -0.7420 -0.7049 -0.7371 N -0.7006 -0.7020 -0.7028 C 0.7649 0.6844 0.7881 O -0.8951 -0.9016 -0.8508 C 0.0012 0.1319 0.2402 C -0.1793 -0.2722 -0.5848 H 0.2183 0.2192 0.2221 C -0.1012 -0.0288 0.1216 C -0.1222 -0.1695 -0.2615 H 0.2373 0.2368 0.2367 C -0.1973 -0.2305 -0.3176 H 0.2223 0.2223 0.2224 C -0.3137 -0.2976 -0.2429 H 0.2342 0.2343 0.2343 C -0.3375 -0.3118 -0.2682 H 0.2235 0.2234 0.2235 C 0.5793 0.5542 0.4790 O -0.9103 -0.9032 -0.8973 H 0.2217 0.2217 0.2217 H 0.2205 0.2212 0.2238 H 0.2022 0.2021 0.2022 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.2401 0.1336 -0.0370 0.2772 0.7593 1 -> 3 0.2151 0.0485 -0.1475 0.2653 0.3662 2 -> 3 -0.1198 -0.0495 0.0465 0.1377 0.2085 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.1768 -0.4154 0.2489 0.5155 -0.3302 1 -> 3 0.2658 -0.4929 0.1683 0.5847 0.0657 2 -> 3 -0.1153 0.2371 -0.1122 0.2865 -0.0520 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 2.1575 -0.9071 0.0410 4.8776 1.1018 -0.5889 5.5526 1 -> 3 5.2909 -3.4319 -1.9425 11.8450 2.1124 0.0432 13.7228 2 -> 3 -2.4031 1.7300 0.8696 -5.9230 -0.7918 0.1403 6.7270 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0510318561 1.43 2 0.0156768354 1.61 3 0.0084188518 1.48 4 0.0036232149 1.29 5 0.0019688420 1.24 6 0.0006933799 1.24 7 0.0003022632 1.12 8 0.0001078972 1.06 9 0.0000378931 1.00 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 65.11 sec ---------------------------- Energy calculation finished, energy: -7.613880553E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 55 Energy 9.5469E-06 Target: 1.0000E-06 converged? no Max step 9.5165E-03 Target: 1.8000E-03 converged? no RMS step 3.3432E-04 Target: 1.2000E-03 converged? yes Max grad 5.2597E-04 Target: 4.5000E-04 converged? no RMS grad 9.7259E-06 Target: 3.0000E-04 converged? yes Predicted step length 9.2572E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 55 is 4.287e-03 DFTD Energy: -0.2240691 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 5.16e-03 <<< >>> Purifying P... IDMP = 3.10e-05 <<< >>> Purifying P... IDMP = 1.74e-09 <<< >>> Purifying P... IDMP = 9.99e-16 <<< 1 0.2849851186 -757.1773484567 -757.1773484567 0.94 ------------------------------------------------------------------------ FINAL ENERGY: -757.1773484567 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8318280511 DISPERSION CONTRIBUTION TO ENERGY: -0.2240691202 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.141062, -0.017822, 0.485712} ANGS QM DIPOLE MOMENT: {21.648200, 7.706855, 1.690094} (|D| = 23.041193) DEBYE MM DIPOLE MOMENT: {6.172566, 28.294580, -23.449418} (|D| = 37.263374) DEBYE TOT DIPOLE MOMENT: {27.820766, 36.001435, -21.759323} (|D| = 50.433783) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3903213499 -761.3903213499 0.0010218409 2.32 2 -761.3903313519 -0.0000100020 0.0003989942 1.77 3 -761.3903323794 -0.0000010275 0.0001497502 1.64 4 -761.3903325431 -0.0000001637 0.0000271782 1.59 5 -761.3903325532 -0.0000000101 0.0000151734 1.54 6 -761.3903325547 -0.0000000015 0.0000050572 1.47 7 -761.3903325551 -0.0000000003 0.0000021993 1.33 8 -761.3903325551 -0.0000000000 0.0000012915 1.26 9 -761.3903325551 0.0000000000 0.0000010428 1.20 10 -761.3903325550 0.0000000000 0.0000008204 1.21 Canonicalizing Orbitals... State Averaged Energy: -761.3903325554 Singlet state 1 energy: -761.45549392192788 Singlet state 1 weight: 0.33333333333333 0.97299349692155 X56 X57 -0.15213918488327 X56 X58 -0.11766117763297 X57 X58 -0.08725400142813 X56 A57 B58 -0.08725400142813 X56 B57 A58 -0.02297169086369 A56 X57 B58 -0.02297169086369 B56 X57 A58 Singlet state 2 energy: -761.38806443194335 Singlet state 2 weight: 0.33333333333333 0.63531386551519 X56 A57 B58 0.63531386551519 X56 B57 A58 0.23600957381349 X56 X58 0.18210950167971 A56 B57 X58 0.18210950167971 B56 A57 X58 0.14443306016436 X56 X57 0.14092087887781 A56 X57 B58 0.14092087887781 B56 X57 A58 -0.10072749057116 X57 X58 Singlet state 3 energy: -761.32743931224582 Singlet state 3 weight: 0.33333333333333 -0.64879963369330 X56 X58 -0.40958159716317 A56 X57 B58 -0.40958159716317 B56 X57 A58 0.25815457320335 A56 B57 X58 0.25815457320335 B56 A57 X58 0.23001036698394 X57 X58 0.16298390154925 X56 A57 B58 0.16298390154925 X56 B57 A58 -0.06500019438309 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.45549392 2 singlet -761.38806443 0.06742949 1.83484948 675.71875719 3 singlet -761.32743931 0.12805461 3.48454264 355.81203428 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 16.5874 4.7259 1.8239 17.3437 2 16.6540 4.5694 2.4009 17.4356 3 19.9368 6.9779 2.3573 21.2538 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -3.0030 -1.5897 0.5916 3.4489 0.5347 1 -> 3 -1.6223 -0.4365 1.0418 1.9768 0.3336 2 -> 3 1.0860 0.4191 -0.6126 1.3154 0.0699 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5550 -0.5553 -0.5542 H 0.2115 0.2099 0.2133 C -0.3227 -0.3228 -0.3230 H 0.2420 0.2420 0.2420 H 0.1973 0.1970 0.1969 C 0.6008 0.5999 0.6725 N -0.7420 -0.7049 -0.7370 N -0.7006 -0.7020 -0.7028 C 0.7649 0.6844 0.7882 O -0.8950 -0.9015 -0.8507 C 0.0012 0.1317 0.2402 C -0.1794 -0.2721 -0.5847 H 0.2182 0.2191 0.2219 C -0.1011 -0.0288 0.1217 C -0.1222 -0.1695 -0.2615 H 0.2373 0.2369 0.2368 C -0.1979 -0.2311 -0.3183 H 0.2223 0.2223 0.2224 C -0.3134 -0.2974 -0.2427 H 0.2343 0.2343 0.2344 C -0.3370 -0.3113 -0.2679 H 0.2236 0.2235 0.2236 C 0.5791 0.5541 0.4789 O -0.9106 -0.9034 -0.8975 H 0.2218 0.2218 0.2218 H 0.2204 0.2211 0.2237 H 0.2022 0.2021 0.2021 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.2398 0.1335 -0.0371 0.2770 0.7585 1 -> 3 0.2150 0.0485 -0.1475 0.2653 0.3663 2 -> 3 -0.1197 -0.0495 0.0465 0.1377 0.2085 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.1767 -0.4149 0.2496 0.5154 -0.3304 1 -> 3 0.2661 -0.4922 0.1688 0.5844 0.0659 2 -> 3 -0.1154 0.2369 -0.1125 0.2865 -0.0519 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 2.1581 -0.9089 0.0404 4.8725 1.1040 -0.5881 5.5490 1 -> 3 5.2917 -3.4371 -1.9459 11.8417 2.1127 0.0467 13.7220 2 -> 3 -2.4050 1.7329 0.8713 -5.9249 -0.7927 0.1384 6.7304 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0510182397 1.54 2 0.0156723384 1.45 3 0.0084175415 1.39 4 0.0036236005 1.34 5 0.0019690273 1.28 6 0.0006932643 1.19 7 0.0003022684 1.19 8 0.0001079230 1.06 9 0.0000378940 1.00 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 68.03 sec ---------------------------- Energy calculation finished, energy: -7.613880644E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 56 Energy 9.1255E-06 Target: 1.0000E-06 converged? no Max step 2.0841E-02 Target: 1.8000E-03 converged? no RMS step 6.8843E-04 Target: 1.2000E-03 converged? yes Max grad 7.1256E-04 Target: 4.5000E-04 converged? no RMS grad 2.1155E-05 Target: 3.0000E-04 converged? yes Predicted step length 3.8094E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 56 is 1.688e-03 DFTD Energy: -0.2240691 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 5.69e-03 <<< >>> Purifying P... IDMP = 3.75e-05 <<< >>> Purifying P... IDMP = 2.53e-09 <<< >>> Purifying P... IDMP = 1.44e-15 <<< 1 0.2846603578 -757.1772711514 -757.1772711514 0.86 ------------------------------------------------------------------------ FINAL ENERGY: -757.1772711514 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8317507459 DISPERSION CONTRIBUTION TO ENERGY: -0.2240690997 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.141062, -0.017824, 0.485713} ANGS QM DIPOLE MOMENT: {21.647242, 7.712125, 1.685155} (|D| = 23.041694) DEBYE MM DIPOLE MOMENT: {6.177817, 28.294767, -23.438838} (|D| = 37.257729) DEBYE TOT DIPOLE MOMENT: {27.825058, 36.006892, -21.753683} (|D| = 50.437614) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3903263635 -761.3903263635 0.0004324664 2.33 2 -761.3903281305 -0.0000017671 0.0001610251 1.69 3 -761.3903283062 -0.0000001757 0.0000647644 1.83 4 -761.3903283335 -0.0000000273 0.0000190441 1.50 5 -761.3903283360 -0.0000000025 0.0000068939 1.40 6 -761.3903283363 -0.0000000003 0.0000020602 1.32 7 -761.3903283363 -0.0000000001 0.0000009275 1.35 Canonicalizing Orbitals... State Averaged Energy: -761.3903283363 Singlet state 1 energy: -761.45547893675200 Singlet state 1 weight: 0.33333333333333 0.97297643873584 X56 X57 -0.15212482689769 X56 X58 -0.11769376348098 X57 X58 -0.08733573394900 X56 A57 B58 -0.08733573394900 X56 B57 A58 -0.02298524907900 A56 X57 B58 -0.02298524907900 B56 X57 A58 Singlet state 2 energy: -761.38807793858223 Singlet state 2 weight: 0.33333333333333 0.63530586119348 X56 A57 B58 0.63530586119348 X56 B57 A58 0.23603691617413 X56 X58 0.18205733844307 A56 B57 X58 0.18205733844307 B56 A57 X58 0.14453493586683 X56 X57 0.14093725230379 A56 X57 B58 0.14093725230379 B56 X57 A58 -0.10076102841661 X57 X58 Singlet state 3 energy: -761.32742813354503 Singlet state 3 weight: 0.33333333333333 -0.64869822916207 X56 X58 -0.40954044865776 A56 X57 B58 -0.40954044865776 B56 X57 A58 0.25837143772704 A56 B57 X58 0.25837143772704 B56 A57 X58 0.23001581754283 X57 X58 0.16294904201834 X56 A57 B58 0.16294904201834 X56 B57 A58 -0.06496301049701 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.45547894 2 singlet -761.38807794 0.06740100 1.83407417 676.00439767 3 singlet -761.32742813 0.12805080 3.48443907 355.82261125 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 16.5864 4.7329 1.8198 17.3442 2 16.6560 4.5778 2.3963 17.4390 3 19.9390 6.9871 2.3521 21.2583 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -3.0029 -1.5899 0.5919 3.4490 0.5345 1 -> 3 -1.6226 -0.4364 1.0420 1.9771 0.3337 2 -> 3 1.0860 0.4189 -0.6127 1.3154 0.0700 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5550 -0.5553 -0.5542 H 0.2115 0.2099 0.2133 C -0.3227 -0.3227 -0.3230 H 0.2420 0.2420 0.2420 H 0.1973 0.1971 0.1970 C 0.6009 0.6000 0.6726 N -0.7421 -0.7050 -0.7371 N -0.7006 -0.7020 -0.7029 C 0.7648 0.6844 0.7882 O -0.8951 -0.9017 -0.8508 C 0.0013 0.1318 0.2403 C -0.1793 -0.2721 -0.5846 H 0.2181 0.2190 0.2219 C -0.1010 -0.0287 0.1217 C -0.1222 -0.1694 -0.2615 H 0.2374 0.2369 0.2368 C -0.1982 -0.2314 -0.3186 H 0.2223 0.2224 0.2224 C -0.3134 -0.2973 -0.2426 H 0.2343 0.2344 0.2344 C -0.3368 -0.3112 -0.2677 H 0.2237 0.2237 0.2237 C 0.5790 0.5540 0.4787 O -0.9108 -0.9036 -0.8978 H 0.2218 0.2218 0.2218 H 0.2205 0.2211 0.2237 H 0.2021 0.2020 0.2021 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.2397 0.1335 -0.0371 0.2769 0.7582 1 -> 3 0.2151 0.0485 -0.1475 0.2653 0.3664 2 -> 3 -0.1197 -0.0495 0.0466 0.1377 0.2084 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.1766 -0.4146 0.2498 0.5152 -0.3304 1 -> 3 0.2663 -0.4920 0.1691 0.5845 0.0660 2 -> 3 -0.1155 0.2368 -0.1127 0.2866 -0.0519 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 2.1581 -0.9094 0.0403 4.8697 1.1050 -0.5884 5.5468 1 -> 3 5.2923 -3.4385 -1.9471 11.8416 2.1128 0.0481 13.7227 2 -> 3 -2.4063 1.7345 0.8724 -5.9271 -0.7933 0.1374 6.7334 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0510127434 1.42 2 0.0156684097 1.55 3 0.0084159713 1.35 4 0.0036220823 1.28 5 0.0019679773 1.24 6 0.0006930534 1.18 7 0.0003021599 1.12 8 0.0001078758 1.45 9 0.0000378694 1.04 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 62.88 sec ---------------------------- Energy calculation finished, energy: -7.613880779E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 57 Energy 1.3507E-05 Target: 1.0000E-06 converged? no Max step 7.8403E-03 Target: 1.8000E-03 converged? no RMS step 2.8329E-04 Target: 1.2000E-03 converged? yes Max grad 1.3092E-04 Target: 4.5000E-04 converged? yes RMS grad 7.6971E-06 Target: 3.0000E-04 converged? yes Predicted step length 1.7055E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 57 is 6.444e-04 DFTD Energy: -0.2240682 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 5.84e-03 <<< >>> Purifying P... IDMP = 3.96e-05 <<< >>> Purifying P... IDMP = 2.83e-09 <<< >>> Purifying P... IDMP = 1.11e-15 <<< 1 0.2848909725 -757.1772301010 -757.1772301010 0.89 ------------------------------------------------------------------------ FINAL ENERGY: -757.1772301010 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8317096954 DISPERSION CONTRIBUTION TO ENERGY: -0.2240681678 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.141062, -0.017825, 0.485713} ANGS QM DIPOLE MOMENT: {21.647016, 7.715171, 1.683861} (|D| = 23.042408) DEBYE MM DIPOLE MOMENT: {6.181894, 28.292072, -23.438252} (|D| = 37.255990) DEBYE TOT DIPOLE MOMENT: {27.828911, 36.007243, -21.754391} (|D| = 50.440295) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3903270120 -761.3903270120 0.0001512257 2.35 2 -761.3903273170 -0.0000003050 0.0000526043 2.06 3 -761.3903273452 -0.0000000282 0.0000338154 1.57 4 -761.3903273502 -0.0000000051 0.0000082895 1.54 5 -761.3903273508 -0.0000000005 0.0000028337 1.31 6 -761.3903273509 -0.0000000001 0.0000011506 1.50 7 -761.3903273508 0.0000000000 0.0000006343 1.15 Canonicalizing Orbitals... State Averaged Energy: -761.3903273507 Singlet state 1 energy: -761.45547630304168 Singlet state 1 weight: 0.33333333333333 0.97297115204694 X56 X57 -0.15210214422070 X56 X58 -0.11770958152317 X57 X58 -0.08737270815559 X56 A57 B58 -0.08737270815559 X56 B57 A58 -0.02298942530045 A56 X57 B58 -0.02298942530045 B56 X57 A58 Singlet state 2 energy: -761.38808725654610 Singlet state 2 weight: 0.33333333333333 0.63530420574461 X56 A57 B58 0.63530420574461 X56 B57 A58 0.23603866624645 X56 X58 0.18202069112761 A56 B57 X58 0.18202069112761 B56 A57 X58 0.14457263044768 X56 X57 0.14096891553173 A56 X57 B58 0.14096891553173 B56 X57 A58 -0.10076755727380 X57 X58 Singlet state 3 energy: -761.32741849260617 Singlet state 3 weight: 0.33333333333333 -0.64864482843432 X56 X58 -0.40951942014721 A56 X57 B58 -0.40951942014721 B56 X57 A58 0.25848226448685 A56 B57 X58 0.25848226448685 B56 A57 X58 0.23001307317699 X57 X58 0.16293936608791 X56 A57 B58 0.16293936608791 X56 B57 A58 -0.06493785958063 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.45547630 2 singlet -761.38808726 0.06738905 1.83374895 676.12428932 3 singlet -761.32741849 0.12805781 3.48462974 355.80314090 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 16.5851 4.7357 1.8187 17.3436 2 16.6576 4.5821 2.3947 17.4415 3 19.9401 6.9915 2.3506 21.2606 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -3.0028 -1.5900 0.5919 3.4489 0.5344 1 -> 3 -1.6227 -0.4364 1.0419 1.9772 0.3337 2 -> 3 1.0860 0.4188 -0.6127 1.3154 0.0700 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5550 -0.5552 -0.5542 H 0.2115 0.2099 0.2133 C -0.3227 -0.3227 -0.3230 H 0.2420 0.2420 0.2420 H 0.1973 0.1971 0.1970 C 0.6009 0.6001 0.6726 N -0.7421 -0.7050 -0.7371 N -0.7007 -0.7021 -0.7029 C 0.7649 0.6845 0.7882 O -0.8952 -0.9017 -0.8508 C 0.0013 0.1319 0.2403 C -0.1793 -0.2721 -0.5846 H 0.2181 0.2190 0.2218 C -0.1009 -0.0286 0.1218 C -0.1222 -0.1694 -0.2614 H 0.2374 0.2369 0.2368 C -0.1982 -0.2315 -0.3187 H 0.2223 0.2223 0.2224 C -0.3134 -0.2974 -0.2425 H 0.2344 0.2344 0.2344 C -0.3368 -0.3111 -0.2677 H 0.2238 0.2237 0.2238 C 0.5790 0.5540 0.4787 O -0.9108 -0.9037 -0.8978 H 0.2218 0.2218 0.2218 H 0.2205 0.2211 0.2237 H 0.2021 0.2020 0.2021 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.2397 0.1335 -0.0371 0.2768 0.7580 1 -> 3 0.2151 0.0485 -0.1475 0.2653 0.3664 2 -> 3 -0.1197 -0.0495 0.0466 0.1377 0.2084 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.1766 -0.4143 0.2499 0.5151 -0.3302 1 -> 3 0.2663 -0.4920 0.1692 0.5845 0.0660 2 -> 3 -0.1155 0.2368 -0.1127 0.2866 -0.0518 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 2.1582 -0.9096 0.0402 4.8686 1.1055 -0.5885 5.5461 1 -> 3 5.2928 -3.4388 -1.9473 11.8420 2.1129 0.0487 13.7234 2 -> 3 -2.4074 1.7351 0.8729 -5.9288 -0.7938 0.1370 6.7356 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0510091478 1.43 2 0.0156650173 1.50 3 0.0084139792 1.39 4 0.0036208107 1.33 5 0.0019671556 1.29 6 0.0006928559 1.21 7 0.0003020772 1.14 8 0.0001078582 1.08 9 0.0000378730 1.00 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 63.92 sec ---------------------------- Energy calculation finished, energy: -7.613880873E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 58 Energy 9.3180E-06 Target: 1.0000E-06 converged? no Max step 2.9646E-03 Target: 1.8000E-03 converged? no RMS step 1.2683E-04 Target: 1.2000E-03 converged? yes Max grad 1.6850E-04 Target: 4.5000E-04 converged? yes RMS grad 6.1239E-06 Target: 3.0000E-04 converged? yes Predicted step length 3.5134E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 58 is 1.279e-03 DFTD Energy: -0.2240671 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 6.16e-03 <<< >>> Purifying P... IDMP = 4.43e-05 <<< >>> Purifying P... IDMP = 3.54e-09 <<< >>> Purifying P... IDMP = 1.11e-15 <<< 1 0.2856808486 -757.1771779918 -757.1771779918 0.84 ------------------------------------------------------------------------ FINAL ENERGY: -757.1771779918 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8316575862 DISPERSION CONTRIBUTION TO ENERGY: -0.2240670913 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.141063, -0.017827, 0.485714} ANGS QM DIPOLE MOMENT: {21.645527, 7.721116, 1.681267} (|D| = 23.042811) DEBYE MM DIPOLE MOMENT: {6.187738, 28.287667, -23.436178} (|D| = 37.252311) DEBYE TOT DIPOLE MOMENT: {27.833265, 36.008783, -21.754912} (|D| = 50.444022) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3903228273 -761.3903228273 0.0002875406 2.37 2 -761.3903238880 -0.0000010607 0.0001068052 1.67 3 -761.3903239935 -0.0000001056 0.0000427255 1.58 4 -761.3903240110 -0.0000000174 0.0000157769 1.47 5 -761.3903240129 -0.0000000020 0.0000058366 1.39 6 -761.3903240131 -0.0000000002 0.0000022721 1.72 7 -761.3903240132 -0.0000000001 0.0000013786 1.27 8 -761.3903240131 0.0000000000 0.0000011413 1.31 9 -761.3903240131 0.0000000000 0.0000009012 1.20 Canonicalizing Orbitals... State Averaged Energy: -761.3903240132 Singlet state 1 energy: -761.45547074401702 Singlet state 1 weight: 0.33333333333333 0.97296604941690 X56 X57 -0.15208857495135 X56 X58 -0.11771346820267 X57 X58 -0.08740996602895 X56 A57 B58 -0.08740996602895 X56 B57 A58 -0.02298837888331 A56 X57 B58 -0.02298837888331 B56 X57 A58 Singlet state 2 energy: -761.38809347591337 Singlet state 2 weight: 0.33333333333333 0.63529952547589 X56 A57 B58 0.63529952547589 X56 B57 A58 0.23604127064887 X56 X58 0.18198105590418 A56 B57 X58 0.18198105590418 B56 A57 X58 0.14461190497402 X56 X57 0.14101896344293 A56 X57 B58 0.14101896344293 B56 X57 A58 -0.10076723591237 X57 X58 Singlet state 3 energy: -761.32740781965344 Singlet state 3 weight: 0.33333333333333 -0.64863258058332 X56 X58 -0.40947389340917 A56 X57 B58 -0.40947389340917 B56 X57 A58 0.25856472177435 A56 B57 X58 0.25856472177435 B56 A57 X58 0.23000847801863 X57 X58 0.16295394356288 X56 A57 B58 0.16295394356288 X56 B57 A58 -0.06492095609403 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.45547074 2 singlet -761.38809348 0.06737727 1.83342845 676.24248433 3 singlet -761.32740782 0.12806292 3.48476890 355.78893264 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 16.5822 4.7419 1.8166 17.3423 2 16.6573 4.5896 2.3921 17.4428 3 19.9403 7.0001 2.3479 21.2633 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -3.0025 -1.5902 0.5919 3.4487 0.5342 1 -> 3 -1.6228 -0.4364 1.0419 1.9773 0.3338 2 -> 3 1.0861 0.4189 -0.6128 1.3155 0.0700 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5550 -0.5552 -0.5541 H 0.2115 0.2098 0.2133 C -0.3227 -0.3227 -0.3230 H 0.2420 0.2420 0.2420 H 0.1973 0.1971 0.1970 C 0.6009 0.6001 0.6727 N -0.7422 -0.7051 -0.7372 N -0.7008 -0.7022 -0.7030 C 0.7649 0.6845 0.7883 O -0.8952 -0.9017 -0.8508 C 0.0013 0.1320 0.2403 C -0.1792 -0.2721 -0.5845 H 0.2180 0.2189 0.2218 C -0.1008 -0.0286 0.1218 C -0.1222 -0.1694 -0.2614 H 0.2374 0.2370 0.2369 C -0.1984 -0.2317 -0.3189 H 0.2223 0.2224 0.2224 C -0.3134 -0.2974 -0.2425 H 0.2344 0.2344 0.2344 C -0.3367 -0.3111 -0.2677 H 0.2238 0.2238 0.2238 C 0.5792 0.5541 0.4788 O -0.9109 -0.9038 -0.8979 H 0.2218 0.2218 0.2218 H 0.2205 0.2211 0.2237 H 0.2021 0.2020 0.2021 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.2396 0.1335 -0.0371 0.2768 0.7578 1 -> 3 0.2151 0.0485 -0.1475 0.2653 0.3664 2 -> 3 -0.1198 -0.0495 0.0466 0.1377 0.2084 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.1767 -0.4141 0.2500 0.5150 -0.3298 1 -> 3 0.2664 -0.4918 0.1694 0.5844 0.0659 2 -> 3 -0.1156 0.2367 -0.1129 0.2866 -0.0518 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 2.1586 -0.9102 0.0399 4.8672 1.1067 -0.5884 5.5453 1 -> 3 5.2933 -3.4392 -1.9479 11.8414 2.1129 0.0497 13.7232 2 -> 3 -2.4089 1.7360 0.8737 -5.9307 -0.7946 0.1366 6.7382 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0510046104 1.44 2 0.0156616714 1.49 3 0.0084124628 1.34 4 0.0036199053 1.27 5 0.0019665210 1.22 6 0.0006926666 1.34 7 0.0003020042 1.12 8 0.0001078462 1.06 9 0.0000378804 1.01 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 65.90 sec ---------------------------- Energy calculation finished, energy: -7.613880935E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 59 Energy 6.2194E-06 Target: 1.0000E-06 converged? no Max step 6.3533E-03 Target: 1.8000E-03 converged? no RMS step 2.6128E-04 Target: 1.2000E-03 converged? yes Max grad 2.2239E-04 Target: 4.5000E-04 converged? yes RMS grad 7.3933E-06 Target: 3.0000E-04 converged? yes Predicted step length 5.0630E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 59 is 1.692e-03 **** resetting density **** DFTD Energy: -0.2240635 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 1.70e-14 <<< 1 0.2862051079 -757.1740900543 -757.1740900543 0.84 ------------------------------------------------------------------------ FINAL ENERGY: -757.1740900543 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8285696487 DISPERSION CONTRIBUTION TO ENERGY: -0.2240634839 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.141063, -0.017829, 0.485714} ANGS QM DIPOLE MOMENT: {21.679438, 7.755518, 1.642858} (|D| = 23.083437) DEBYE MM DIPOLE MOMENT: {6.193951, 28.280788, -23.433056} (|D| = 37.246155) DEBYE TOT DIPOLE MOMENT: {27.873389, 36.036305, -21.790198} (|D| = 50.501028) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3903330810 -761.3903330810 0.0003891037 2.40 2 -761.3903349370 -0.0000018560 0.0001463449 1.70 3 -761.3903351330 -0.0000001960 0.0000575627 1.58 4 -761.3903351657 -0.0000000327 0.0000187186 1.51 5 -761.3903351683 -0.0000000025 0.0000074161 1.45 6 -761.3903351686 -0.0000000004 0.0000033992 1.60 7 -761.3903351687 -0.0000000001 0.0000015694 1.28 8 -761.3903351687 -0.0000000000 0.0000008227 1.20 Canonicalizing Orbitals... State Averaged Energy: -761.3903351687 Singlet state 1 energy: -761.45547894514414 Singlet state 1 weight: 0.33333333333333 0.97296215070277 X56 X57 -0.15209945373091 X56 X58 -0.11770707976181 X57 X58 -0.08742604220447 X56 A57 B58 -0.08742604220447 X56 B57 A58 -0.02299015487309 A56 X57 B58 -0.02299015487309 B56 X57 A58 Singlet state 2 energy: -761.38810560216098 Singlet state 2 weight: 0.33333333333333 0.63530245165706 X56 A57 B58 0.63530245165706 X56 B57 A58 0.23602516798523 X56 X58 0.18198192080164 A56 B57 X58 0.18198192080164 B56 A57 X58 0.14463679556444 X56 X57 0.14101058949997 A56 X57 B58 0.14101058949997 B56 X57 A58 -0.10075264554287 X57 X58 Singlet state 3 energy: -761.32742095890228 Singlet state 3 weight: 0.33333333333333 -0.64869610942141 X56 X58 -0.40943311989562 A56 X57 B58 -0.40943311989562 B56 X57 A58 0.25854780528624 A56 B57 X58 0.25854780528624 B56 A57 X58 0.23001779120774 X57 X58 0.16294765477527 X56 A57 B58 0.16294765477527 X56 B57 A58 -0.06493383081519 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.45547895 2 singlet -761.38810560 0.06737334 1.83332164 676.28188171 3 singlet -761.32742096 0.12805799 3.48463453 355.80265243 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 16.5803 4.7506 1.8137 17.3426 2 16.6550 4.5979 2.3892 17.4425 3 19.9393 7.0105 2.3450 21.2655 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -3.0023 -1.5905 0.5920 3.4488 0.5342 1 -> 3 -1.6227 -0.4361 1.0418 1.9771 0.3337 2 -> 3 1.0863 0.4190 -0.6127 1.3157 0.0700 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5550 -0.5553 -0.5542 H 0.2115 0.2098 0.2133 C -0.3227 -0.3227 -0.3230 H 0.2420 0.2420 0.2420 H 0.1974 0.1972 0.1971 C 0.6009 0.6001 0.6727 N -0.7422 -0.7051 -0.7372 N -0.7008 -0.7022 -0.7030 C 0.7649 0.6846 0.7883 O -0.8953 -0.9017 -0.8509 C 0.0013 0.1320 0.2404 C -0.1791 -0.2719 -0.5843 H 0.2180 0.2189 0.2218 C -0.1009 -0.0287 0.1218 C -0.1222 -0.1694 -0.2614 H 0.2374 0.2370 0.2369 C -0.1987 -0.2319 -0.3191 H 0.2224 0.2224 0.2225 C -0.3134 -0.2974 -0.2425 H 0.2344 0.2344 0.2345 C -0.3367 -0.3111 -0.2678 H 0.2238 0.2237 0.2238 C 0.5794 0.5543 0.4790 O -0.9110 -0.9039 -0.8981 H 0.2218 0.2218 0.2218 H 0.2205 0.2211 0.2237 H 0.2021 0.2020 0.2021 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.2396 0.1335 -0.0371 0.2767 0.7579 1 -> 3 0.2151 0.0485 -0.1475 0.2653 0.3664 2 -> 3 -0.1198 -0.0495 0.0466 0.1377 0.2084 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.1768 -0.4139 0.2504 0.5151 -0.3295 1 -> 3 0.2664 -0.4916 0.1697 0.5844 0.0659 2 -> 3 -0.1157 0.2367 -0.1131 0.2867 -0.0518 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 2.1594 -0.9114 0.0396 4.8661 1.1084 -0.5883 5.5452 1 -> 3 5.2934 -3.4391 -1.9489 11.8391 2.1122 0.0507 13.7213 2 -> 3 -2.4095 1.7364 0.8744 -5.9310 -0.7946 0.1362 6.7388 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0510057432 1.44 2 0.0156639563 1.43 3 0.0084145493 1.34 4 0.0036206661 1.28 5 0.0019667956 1.23 6 0.0006927161 1.21 7 0.0003020381 1.19 8 0.0001078415 1.11 9 0.0000378766 1.10 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 65.28 sec ---------------------------- Energy calculation finished, energy: -7.613881056E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 60 Energy 1.2126E-05 Target: 1.0000E-06 converged? no Max step 8.5396E-03 Target: 1.8000E-03 converged? no RMS step 3.7651E-04 Target: 1.2000E-03 converged? yes Max grad 3.4731E-04 Target: 4.5000E-04 converged? yes RMS grad 9.5641E-06 Target: 3.0000E-04 converged? yes Predicted step length 9.0049E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 60 is 3.093e-03 DFTD Energy: -0.2240587 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 9.39e-04 <<< >>> Purifying P... IDMP = 1.06e-06 <<< >>> Purifying P... IDMP = 1.98e-12 <<< >>> Purifying P... IDMP = 1.22e-15 <<< 1 0.2874355411 -757.1740517482 -757.1740517482 0.90 ------------------------------------------------------------------------ FINAL ENERGY: -757.1740517482 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8285313426 DISPERSION CONTRIBUTION TO ENERGY: -0.2240587270 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.141065, -0.017833, 0.485715} ANGS QM DIPOLE MOMENT: {21.673310, 7.767221, 1.638462} (|D| = 23.081305) DEBYE MM DIPOLE MOMENT: {6.197971, 28.271716, -23.421654} (|D| = 37.232763) DEBYE TOT DIPOLE MOMENT: {27.871281, 36.038937, -21.783192} (|D| = 50.498720) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3903444042 -761.3903444042 0.0006439988 2.52 2 -761.3903501724 -0.0000057682 0.0002521872 2.02 3 -761.3903507910 -0.0000006186 0.0001075459 1.67 4 -761.3903508963 -0.0000001053 0.0000346080 1.57 5 -761.3903509050 -0.0000000087 0.0000145421 1.49 6 -761.3903509064 -0.0000000014 0.0000062923 1.46 7 -761.3903509067 -0.0000000004 0.0000029997 1.36 8 -761.3903509068 -0.0000000000 0.0000016110 1.30 9 -761.3903509068 -0.0000000000 0.0000011915 1.37 10 -761.3903509067 0.0000000000 0.0000008896 1.16 Canonicalizing Orbitals... State Averaged Energy: -761.3903509067 Singlet state 1 energy: -761.45549626646834 Singlet state 1 weight: 0.33333333333333 0.97296967112365 X56 X57 -0.15212179362918 X56 X58 -0.11766650171772 X57 X58 -0.08739089718410 X56 A57 B58 -0.08739089718410 X56 B57 A58 -0.02299567656291 A56 X57 B58 -0.02299567656291 B56 X57 A58 Singlet state 2 energy: -761.38811108157836 Singlet state 2 weight: 0.33333333333333 0.63531573972979 X56 A57 B58 0.63531573972979 X56 B57 A58 0.23597484718315 X56 X58 0.18201738717675 A56 B57 X58 0.18201738717675 B56 A57 X58 0.14460409960337 X56 X57 0.14098225866207 A56 X57 B58 0.14098225866207 B56 X57 A58 -0.10070101585260 X57 X58 Singlet state 3 energy: -761.32744537192059 Singlet state 3 weight: 0.33333333333333 -0.64887394009679 X56 X58 -0.40940654717447 A56 X57 B58 -0.40940654717447 B56 X57 A58 0.25834973209533 A56 B57 X58 0.25834973209533 B56 A57 X58 0.23001493863472 X57 X58 0.16296506728979 X56 A57 B58 0.16296506728979 X56 B57 A58 -0.06499155074711 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.45549627 2 singlet -761.38811108 0.06738518 1.83364387 676.16303560 3 singlet -761.32744537 0.12805089 3.48444155 355.82235744 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 16.5751 4.7651 1.8093 17.3411 2 16.6475 4.6107 2.3847 17.4380 3 19.9324 7.0264 2.3416 21.2640 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -3.0021 -1.5912 0.5925 3.4490 0.5344 1 -> 3 -1.6224 -0.4357 1.0418 1.9767 0.3336 2 -> 3 1.0864 0.4192 -0.6126 1.3158 0.0700 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5551 -0.5553 -0.5542 H 0.2116 0.2099 0.2134 C -0.3227 -0.3227 -0.3229 H 0.2419 0.2419 0.2419 H 0.1974 0.1972 0.1971 C 0.6010 0.6001 0.6728 N -0.7422 -0.7051 -0.7372 N -0.7009 -0.7023 -0.7031 C 0.7650 0.6846 0.7884 O -0.8952 -0.9017 -0.8508 C 0.0014 0.1320 0.2404 C -0.1788 -0.2716 -0.5841 H 0.2180 0.2189 0.2218 C -0.1011 -0.0288 0.1217 C -0.1223 -0.1695 -0.2615 H 0.2374 0.2370 0.2369 C -0.1991 -0.2323 -0.3196 H 0.2224 0.2225 0.2225 C -0.3135 -0.2975 -0.2424 H 0.2344 0.2344 0.2345 C -0.3367 -0.3111 -0.2680 H 0.2237 0.2237 0.2237 C 0.5798 0.5547 0.4794 O -0.9109 -0.9038 -0.8980 H 0.2218 0.2218 0.2218 H 0.2204 0.2211 0.2237 H 0.2021 0.2020 0.2020 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.2396 0.1336 -0.0371 0.2768 0.7581 1 -> 3 0.2150 0.0484 -0.1475 0.2652 0.3663 2 -> 3 -0.1198 -0.0495 0.0466 0.1377 0.2085 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.1771 -0.4139 0.2511 0.5155 -0.3292 1 -> 3 0.2666 -0.4913 0.1702 0.5843 0.0658 2 -> 3 -0.1158 0.2366 -0.1134 0.2868 -0.0518 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 2.1615 -0.9141 0.0389 4.8655 1.1116 -0.5879 5.5465 1 -> 3 5.2939 -3.4396 -1.9511 11.8351 2.1111 0.0526 13.7183 2 -> 3 -2.4097 1.7367 0.8752 -5.9291 -0.7943 0.1356 6.7373 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0510087219 1.64 2 0.0156718853 1.50 3 0.0084203629 1.46 4 0.0036246167 1.42 5 0.0019687836 1.29 6 0.0006931955 1.22 7 0.0003023059 1.23 8 0.0001079268 1.12 9 0.0000379289 1.03 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 70.49 sec ---------------------------- Energy calculation finished, energy: -7.613881111E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 61 Energy 5.4794E-06 Target: 1.0000E-06 converged? no Max step 1.5939E-02 Target: 1.8000E-03 converged? no RMS step 6.6966E-04 Target: 1.2000E-03 converged? yes Max grad 3.4191E-04 Target: 4.5000E-04 converged? yes RMS grad 1.1687E-05 Target: 3.0000E-04 converged? yes Predicted step length 1.0819E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 61 is 3.645e-04 DFTD Energy: -0.2240610 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 9.59e-04 <<< >>> Purifying P... IDMP = 1.13e-06 <<< >>> Purifying P... IDMP = 3.22e-15 <<< 1 0.2870096143 -757.1740786739 -757.1740786739 0.99 ------------------------------------------------------------------------ FINAL ENERGY: -757.1740786739 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8285582683 DISPERSION CONTRIBUTION TO ENERGY: -0.2240610074 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.141066, -0.017833, 0.485714} ANGS QM DIPOLE MOMENT: {21.673257, 7.767761, 1.638169} (|D| = 23.081416) DEBYE MM DIPOLE MOMENT: {6.198648, 28.270906, -23.419601} (|D| = 37.230969) DEBYE TOT DIPOLE MOMENT: {27.871905, 36.038667, -21.781432} (|D| = 50.498112) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3903749009 -761.3903749009 0.0001457025 3.05 2 -761.3903751242 -0.0000002233 0.0000543796 1.77 3 -761.3903751469 -0.0000000228 0.0000293914 1.73 4 -761.3903751525 -0.0000000056 0.0000079693 1.64 5 -761.3903751534 -0.0000000009 0.0000031934 1.67 6 -761.3903751537 -0.0000000003 0.0000027728 1.59 7 -761.3903751538 -0.0000000002 0.0000022121 1.65 8 -761.3903751539 -0.0000000001 0.0000017553 1.54 9 -761.3903751540 -0.0000000001 0.0000013235 1.32 10 -761.3903751541 -0.0000000001 0.0000007293 1.27 Canonicalizing Orbitals... State Averaged Energy: -761.3903751537 Singlet state 1 energy: -761.45552519495300 Singlet state 1 weight: 0.33333333333333 0.97297913115251 X56 X57 -0.15213658970185 X56 X58 -0.11764976833426 X57 X58 -0.08734013969586 X56 A57 B58 -0.08734013969586 X56 B57 A58 -0.02298487733497 A56 X57 B58 -0.02298487733497 B56 X57 A58 Singlet state 2 energy: -761.38812211389677 Singlet state 2 weight: 0.33333333333333 0.63532877866680 X56 A57 B58 0.63532877866680 X56 B57 A58 0.23595950886927 X56 X58 0.18206091141362 A56 B57 X58 0.18206091141362 B56 A57 X58 0.14454682808015 X56 X57 0.14091597431328 A56 X57 B58 0.14091597431328 B56 X57 A58 -0.10068284907964 X57 X58 Singlet state 3 energy: -761.32747815234882 Singlet state 3 weight: 0.33333333333333 -0.64895129229035 X56 X58 -0.40943868377558 A56 X57 B58 -0.40943868377558 B56 X57 A58 0.25820406691991 A56 B57 X58 0.25820406691991 B56 A57 X58 0.23001972606744 X57 X58 0.16295339086249 X56 A57 B58 0.16295339086249 X56 B57 A58 -0.06501368144978 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.45552519 2 singlet -761.38812211 0.06740308 1.83413085 675.98350782 3 singlet -761.32747815 0.12804704 3.48433673 355.83306138 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 16.5781 4.7663 1.8081 17.3442 2 16.6474 4.6102 2.3839 17.4377 3 19.9326 7.0262 2.3407 21.2639 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -3.0022 -1.5913 0.5926 3.4492 0.5346 1 -> 3 -1.6221 -0.4355 1.0418 1.9764 0.3334 2 -> 3 1.0864 0.4193 -0.6126 1.3158 0.0700 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5551 -0.5554 -0.5543 H 0.2116 0.2099 0.2134 C -0.3226 -0.3227 -0.3229 H 0.2419 0.2419 0.2419 H 0.1974 0.1972 0.1971 C 0.6010 0.6000 0.6727 N -0.7422 -0.7051 -0.7372 N -0.7008 -0.7022 -0.7031 C 0.7650 0.6846 0.7884 O -0.8952 -0.9017 -0.8508 C 0.0014 0.1319 0.2404 C -0.1787 -0.2714 -0.5842 H 0.2181 0.2190 0.2218 C -0.1013 -0.0290 0.1216 C -0.1223 -0.1695 -0.2615 H 0.2374 0.2369 0.2368 C -0.1989 -0.2322 -0.3195 H 0.2224 0.2225 0.2225 C -0.3134 -0.2974 -0.2424 H 0.2344 0.2345 0.2345 C -0.3368 -0.3111 -0.2680 H 0.2237 0.2237 0.2237 C 0.5798 0.5547 0.4795 O -0.9111 -0.9040 -0.8982 H 0.2218 0.2218 0.2218 H 0.2204 0.2211 0.2237 H 0.2021 0.2020 0.2020 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.2397 0.1336 -0.0372 0.2769 0.7584 1 -> 3 0.2150 0.0484 -0.1475 0.2652 0.3662 2 -> 3 -0.1198 -0.0496 0.0466 0.1377 0.2086 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.1772 -0.4141 0.2513 0.5158 -0.3295 1 -> 3 0.2666 -0.4914 0.1702 0.5844 0.0658 2 -> 3 -0.1158 0.2366 -0.1135 0.2868 -0.0519 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 2.1619 -0.9143 0.0390 4.8661 1.1119 -0.5882 5.5473 1 -> 3 5.2933 -3.4390 -1.9512 11.8333 2.1106 0.0521 13.7163 2 -> 3 -2.4083 1.7361 0.8749 -5.9265 -0.7934 0.1358 6.7343 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0510168578 1.56 2 0.0156767366 1.51 3 0.0084236867 1.60 4 0.0036255051 1.58 5 0.0019694493 1.31 6 0.0006933835 1.25 7 0.0003023727 1.41 8 0.0001079127 1.26 9 0.0000378937 1.13 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 72.59 sec ---------------------------- Energy calculation finished, energy: -7.613881221E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 62 Energy 1.1032E-05 Target: 1.0000E-06 converged? no Max step 1.6376E-03 Target: 1.8000E-03 converged? yes RMS step 8.0458E-05 Target: 1.2000E-03 converged? yes Max grad 9.3401E-05 Target: 4.5000E-04 converged? yes RMS grad 5.6790E-06 Target: 3.0000E-04 converged? yes Predicted step length 1.4370E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 62 is 5.082e-04 DFTD Energy: -0.2240618 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 1.06e-03 <<< >>> Purifying P... IDMP = 1.40e-06 <<< >>> Purifying P... IDMP = 1.89e-15 <<< 1 0.2865078068 -757.1740727393 -757.1740727393 0.84 ------------------------------------------------------------------------ FINAL ENERGY: -757.1740727393 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8285523337 DISPERSION CONTRIBUTION TO ENERGY: -0.2240618052 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.141066, -0.017833, 0.485714} ANGS QM DIPOLE MOMENT: {21.672082, 7.768189, 1.637909} (|D| = 23.080438) DEBYE MM DIPOLE MOMENT: {6.197109, 28.270831, -23.416518} (|D| = 37.228716) DEBYE TOT DIPOLE MOMENT: {27.869191, 36.039019, -21.778609} (|D| = 50.495649) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3903927739 -761.3903927739 0.0001404779 2.67 2 -761.3903931161 -0.0000003422 0.0000508489 1.90 3 -761.3903931523 -0.0000000361 0.0000333679 1.57 4 -761.3903931597 -0.0000000074 0.0000108481 1.59 5 -761.3903931609 -0.0000000012 0.0000038940 1.38 6 -761.3903931612 -0.0000000003 0.0000019610 1.32 7 -761.3903931613 -0.0000000001 0.0000013144 1.53 8 -761.3903931614 -0.0000000001 0.0000010607 1.21 9 -761.3903931614 -0.0000000001 0.0000008318 1.13 Canonicalizing Orbitals... State Averaged Energy: -761.3903931611 Singlet state 1 energy: -761.45554992252960 Singlet state 1 weight: 0.33333333333333 0.97299155773174 X56 X57 -0.15214504665121 X56 X58 -0.11763470982517 X57 X58 -0.08727312705145 X56 A57 B58 -0.08727312705145 X56 B57 A58 -0.02299021441509 A56 X57 B58 -0.02299021441509 B56 X57 A58 Singlet state 2 energy: -761.38812568274875 Singlet state 2 weight: 0.33333333333333 0.63534808004822 X56 A57 B58 0.63534808004822 X56 B57 A58 0.23593227486644 X56 X58 0.18211498136318 A56 B57 X58 0.18211498136318 B56 A57 X58 0.14447193300167 X56 X57 0.14082815264004 A56 X57 B58 0.14082815264004 B56 X57 A58 -0.10066074996411 X57 X58 Singlet state 3 energy: -761.32750387790020 Singlet state 3 weight: 0.33333333333333 -0.64901575333541 X56 X58 -0.40950011836404 A56 X57 B58 -0.40950011836404 B56 X57 A58 0.25804205707507 A56 B57 X58 0.25804205707507 B56 A57 X58 0.23001417181444 X57 X58 0.16292388405248 X56 A57 B58 0.16292388405248 X56 B57 A58 -0.06505035263629 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.45554992 2 singlet -761.38812568 0.06742424 1.83470661 675.77137418 3 singlet -761.32750388 0.12804604 3.48430958 355.83583469 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 16.5795 4.7670 1.8073 17.3456 2 16.6455 4.6091 2.3834 17.4355 3 19.9291 7.0247 2.3412 21.2602 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -3.0025 -1.5914 0.5929 3.4496 0.5349 1 -> 3 -1.6217 -0.4352 1.0418 1.9760 0.3333 2 -> 3 1.0863 0.4193 -0.6125 1.3157 0.0700 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5551 -0.5554 -0.5543 H 0.2116 0.2099 0.2134 C -0.3226 -0.3227 -0.3229 H 0.2419 0.2419 0.2419 H 0.1974 0.1972 0.1971 C 0.6010 0.5999 0.6727 N -0.7422 -0.7050 -0.7372 N -0.7007 -0.7021 -0.7030 C 0.7650 0.6845 0.7883 O -0.8952 -0.9018 -0.8509 C 0.0014 0.1318 0.2403 C -0.1786 -0.2712 -0.5842 H 0.2181 0.2190 0.2219 C -0.1015 -0.0291 0.1216 C -0.1223 -0.1695 -0.2615 H 0.2373 0.2369 0.2368 C -0.1988 -0.2321 -0.3194 H 0.2224 0.2225 0.2225 C -0.3134 -0.2973 -0.2424 H 0.2344 0.2345 0.2345 C -0.3369 -0.3113 -0.2680 H 0.2237 0.2237 0.2237 C 0.5798 0.5547 0.4795 O -0.9111 -0.9039 -0.8981 H 0.2218 0.2218 0.2218 H 0.2204 0.2211 0.2237 H 0.2021 0.2020 0.2021 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.2398 0.1337 -0.0372 0.2770 0.7587 1 -> 3 0.2150 0.0484 -0.1475 0.2652 0.3661 2 -> 3 -0.1198 -0.0496 0.0466 0.1377 0.2086 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.1772 -0.4144 0.2514 0.5161 -0.3299 1 -> 3 0.2667 -0.4914 0.1703 0.5844 0.0658 2 -> 3 -0.1158 0.2366 -0.1135 0.2868 -0.0520 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 2.1625 -0.9148 0.0390 4.8674 1.1122 -0.5883 5.5488 1 -> 3 5.2930 -3.4390 -1.9516 11.8323 2.1102 0.0521 13.7153 2 -> 3 -2.4065 1.7353 0.8745 -5.9231 -0.7924 0.1359 6.7303 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0510270374 1.46 2 0.0156848046 1.48 3 0.0084281002 1.46 4 0.0036276244 1.33 5 0.0019706038 1.22 6 0.0006936313 1.18 7 0.0003024923 1.14 8 0.0001079315 1.23 9 0.0000379000 1.03 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 66.87 sec ---------------------------- Energy calculation finished, energy: -7.613881257E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 63 Energy 3.5689E-06 Target: 1.0000E-06 converged? no Max step 1.9527E-03 Target: 1.8000E-03 converged? no RMS step 1.0687E-04 Target: 1.2000E-03 converged? yes Max grad 1.5739E-04 Target: 4.5000E-04 converged? yes RMS grad 6.3257E-06 Target: 3.0000E-04 converged? yes Predicted step length 3.0832E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 63 is 1.097e-03 DFTD Energy: -0.2240658 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 1.32e-03 <<< >>> Purifying P... IDMP = 2.16e-06 <<< >>> Purifying P... IDMP = 3.33e-15 <<< 1 0.2856749441 -757.1740496953 -757.1740496953 0.84 ------------------------------------------------------------------------ FINAL ENERGY: -757.1740496953 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8285292897 DISPERSION CONTRIBUTION TO ENERGY: -0.2240657907 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.141067, -0.017834, 0.485714} ANGS QM DIPOLE MOMENT: {21.670683, 7.772277, 1.635714} (|D| = 23.080346) DEBYE MM DIPOLE MOMENT: {6.199108, 28.269926, -23.410388} (|D| = 37.224507) DEBYE TOT DIPOLE MOMENT: {27.869791, 36.042203, -21.774674} (|D| = 50.496555) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3904071721 -761.3904071721 0.0002532993 2.40 2 -761.3904081497 -0.0000009777 0.0000886437 1.70 3 -761.3904082616 -0.0000001119 0.0000423835 1.57 4 -761.3904082837 -0.0000000220 0.0000182056 1.63 5 -761.3904082868 -0.0000000031 0.0000075999 1.43 6 -761.3904082873 -0.0000000006 0.0000039107 1.46 7 -761.3904082874 -0.0000000001 0.0000015172 1.30 8 -761.3904082875 -0.0000000000 0.0000008997 1.21 Canonicalizing Orbitals... State Averaged Energy: -761.3904082873 Singlet state 1 energy: -761.45557734813815 Singlet state 1 weight: 0.33333333333333 0.97300998386873 X56 X57 -0.15211937069632 X56 X58 -0.11762083929508 X57 X58 -0.08720425489359 X56 A57 B58 -0.08720425489359 X56 B57 A58 -0.02298369165669 A56 X57 B58 -0.02298369165669 B56 X57 A58 Singlet state 2 energy: -761.38812792313456 Singlet state 2 weight: 0.33333333333333 0.63537418908456 X56 A57 B58 0.63537418908456 X56 B57 A58 0.23588045895431 X56 X58 0.18214916505366 A56 B57 X58 0.18214916505366 B56 A57 X58 0.14437717931394 X56 X57 0.14077255013349 A56 X57 B58 0.14077255013349 B56 X57 A58 -0.10062037798306 X57 X58 Singlet state 3 energy: -761.32751959063091 Singlet state 3 weight: 0.33333333333333 -0.64907740846468 X56 X58 -0.40956558809149 A56 X57 B58 -0.40956558809149 B56 X57 A58 0.25787350944049 A56 B57 X58 0.25787350944049 B56 A57 X58 0.23001049268629 X57 X58 0.16290396443512 X56 A57 B58 0.16290396443512 X56 B57 A58 -0.06506037333017 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.45557735 2 singlet -761.38812792 0.06744943 1.83539193 675.51904509 3 singlet -761.32751959 0.12805776 3.48462830 355.80328796 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 16.5813 4.7711 1.8043 17.3482 2 16.6467 4.6128 2.3801 17.4372 3 19.9281 7.0281 2.3388 21.2601 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -3.0027 -1.5917 0.5934 3.4498 0.5352 1 -> 3 -1.6213 -0.4349 1.0419 1.9757 0.3332 2 -> 3 1.0860 0.4193 -0.6124 1.3154 0.0699 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5551 -0.5554 -0.5543 H 0.2116 0.2100 0.2134 C -0.3226 -0.3227 -0.3229 H 0.2419 0.2419 0.2419 H 0.1974 0.1972 0.1971 C 0.6010 0.5999 0.6727 N -0.7422 -0.7050 -0.7372 N -0.7006 -0.7021 -0.7029 C 0.7651 0.6846 0.7884 O -0.8954 -0.9019 -0.8510 C 0.0014 0.1318 0.2403 C -0.1784 -0.2710 -0.5841 H 0.2182 0.2191 0.2220 C -0.1018 -0.0294 0.1215 C -0.1222 -0.1694 -0.2614 H 0.2373 0.2369 0.2368 C -0.1986 -0.2319 -0.3191 H 0.2225 0.2225 0.2226 C -0.3133 -0.2973 -0.2423 H 0.2345 0.2345 0.2345 C -0.3370 -0.3114 -0.2681 H 0.2238 0.2237 0.2238 C 0.5798 0.5547 0.4795 O -0.9114 -0.9042 -0.8984 H 0.2218 0.2219 0.2218 H 0.2204 0.2211 0.2237 H 0.2021 0.2020 0.2021 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.2398 0.1337 -0.0373 0.2771 0.7590 1 -> 3 0.2149 0.0483 -0.1476 0.2651 0.3660 2 -> 3 -0.1197 -0.0496 0.0466 0.1377 0.2086 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.1773 -0.4146 0.2516 0.5164 -0.3303 1 -> 3 0.2667 -0.4914 0.1703 0.5845 0.0658 2 -> 3 -0.1158 0.2366 -0.1136 0.2869 -0.0521 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 2.1631 -0.9160 0.0388 4.8681 1.1129 -0.5885 5.5500 1 -> 3 5.2927 -3.4397 -1.9527 11.8303 2.1095 0.0529 13.7137 2 -> 3 -2.4053 1.7351 0.8745 -5.9202 -0.7916 0.1357 6.7272 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0510369449 1.43 2 0.0156890887 1.39 3 0.0084323542 1.32 4 0.0036300811 1.28 5 0.0019723711 1.27 6 0.0006942798 1.27 7 0.0003027532 1.25 8 0.0001080025 1.14 9 0.0000379030 1.10 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 65.48 sec ---------------------------- Energy calculation finished, energy: -7.613881279E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 64 Energy 2.2404E-06 Target: 1.0000E-06 converged? no Max step 5.3722E-03 Target: 1.8000E-03 converged? no RMS step 2.2929E-04 Target: 1.2000E-03 converged? yes Max grad 2.5667E-04 Target: 4.5000E-04 converged? yes RMS grad 7.9566E-06 Target: 3.0000E-04 converged? yes Predicted step length 8.1078E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 64 is 2.918e-03 DFTD Energy: -0.2240767 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 2.11e-03 <<< >>> Purifying P... IDMP = 6.55e-06 <<< >>> Purifying P... IDMP = 8.17e-11 <<< >>> Purifying P... IDMP = 9.99e-16 <<< 1 0.2863641543 -757.1739407103 -757.1739407103 0.94 ------------------------------------------------------------------------ FINAL ENERGY: -757.1739407103 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8284203047 DISPERSION CONTRIBUTION TO ENERGY: -0.2240766702 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.141068, -0.017837, 0.485714} ANGS QM DIPOLE MOMENT: {21.659395, 7.782516, 1.631630} (|D| = 23.072910) DEBYE MM DIPOLE MOMENT: {6.203820, 28.264342, -23.398045} (|D| = 37.213290) DEBYE TOT DIPOLE MOMENT: {27.863215, 36.046858, -21.766415} (|D| = 50.492689) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3904318688 -761.3904318688 0.0011175107 2.36 2 -761.3904394542 -0.0000075854 0.0003174814 1.79 3 -761.3904402893 -0.0000008352 0.0001442689 1.78 4 -761.3904404638 -0.0000001745 0.0000488452 1.74 5 -761.3904404883 -0.0000000244 0.0000215091 1.59 6 -761.3904404934 -0.0000000051 0.0000105938 1.57 7 -761.3904404952 -0.0000000019 0.0000050374 1.46 8 -761.3904404958 -0.0000000005 0.0000039953 1.37 9 -761.3904404960 -0.0000000003 0.0000029629 1.40 10 -761.3904404962 -0.0000000002 0.0000020208 1.31 11 -761.3904404963 -0.0000000001 0.0000011682 1.35 12 -761.3904404963 0.0000000000 0.0000006472 1.21 Canonicalizing Orbitals... State Averaged Energy: -761.3904404962 Singlet state 1 energy: -761.45564681852466 Singlet state 1 weight: 0.33333333333333 0.97306442287227 X56 X57 -0.15206966079799 X56 X58 -0.11756008891907 X57 X58 -0.08697087764105 X56 A57 B58 -0.08697087764105 X56 B57 A58 -0.02304169037267 A56 X57 B58 -0.02304169037267 B56 X57 A58 Singlet state 2 energy: -761.38812889654264 Singlet state 2 weight: 0.33333333333333 0.63545373376605 X56 A57 B58 0.63545373376605 X56 B57 A58 0.23576275087770 X56 X58 0.18225027910013 A56 B57 X58 0.18225027910013 B56 A57 X58 0.14409646451988 X56 X57 0.14056159578873 A56 X57 B58 0.14056159578873 B56 X57 A58 -0.10051758956280 X57 X58 Singlet state 3 energy: -761.32754577347771 Singlet state 3 weight: 0.33333333333333 -0.64922180023919 X56 X58 -0.40979192509702 A56 X57 B58 -0.40979192509702 B56 X57 A58 0.25741653292738 A56 B57 X58 0.25741653292738 B56 A57 X58 0.22989260177713 X57 X58 0.16282688716978 X56 A57 B58 0.16282688716978 X56 B57 A58 -0.06519101758199 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.45564682 2 singlet -761.38812890 0.06751792 1.83725583 674.83373055 3 singlet -761.32754577 0.12810105 3.48580622 355.68305593 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 16.5738 4.7806 1.8004 17.3432 2 16.6342 4.6193 2.3763 17.4265 3 19.9033 7.0312 2.3409 21.2381 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -3.0033 -1.5925 0.5941 3.4509 0.5360 1 -> 3 -1.6203 -0.4343 1.0422 1.9749 0.3331 2 -> 3 1.0849 0.4192 -0.6119 1.3142 0.0698 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5551 -0.5554 -0.5543 H 0.2116 0.2099 0.2134 C -0.3226 -0.3227 -0.3229 H 0.2418 0.2418 0.2418 H 0.1974 0.1972 0.1971 C 0.6010 0.5998 0.6726 N -0.7422 -0.7050 -0.7372 N -0.7007 -0.7021 -0.7029 C 0.7653 0.6847 0.7884 O -0.8951 -0.9017 -0.8508 C 0.0011 0.1314 0.2399 C -0.1781 -0.2706 -0.5840 H 0.2182 0.2192 0.2220 C -0.1017 -0.0293 0.1214 C -0.1223 -0.1696 -0.2615 H 0.2372 0.2368 0.2367 C -0.1986 -0.2320 -0.3193 H 0.2224 0.2224 0.2225 C -0.3136 -0.2975 -0.2425 H 0.2345 0.2345 0.2345 C -0.3378 -0.3120 -0.2685 H 0.2238 0.2237 0.2238 C 0.5797 0.5547 0.4798 O -0.9103 -0.9032 -0.8972 H 0.2218 0.2219 0.2218 H 0.2204 0.2210 0.2236 H 0.2021 0.2020 0.2021 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.2401 0.1339 -0.0373 0.2774 0.7599 1 -> 3 0.2148 0.0483 -0.1477 0.2651 0.3658 2 -> 3 -0.1197 -0.0496 0.0465 0.1377 0.2085 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.1778 -0.4152 0.2523 0.5174 -0.3307 1 -> 3 0.2671 -0.4916 0.1707 0.5849 0.0658 2 -> 3 -0.1159 0.2366 -0.1138 0.2870 -0.0522 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 2.1681 -0.9183 0.0386 4.8732 1.1173 -0.5879 5.5576 1 -> 3 5.2946 -3.4414 -1.9549 11.8307 2.1098 0.0547 13.7155 2 -> 3 -2.4004 1.7335 0.8738 -5.9091 -0.7890 0.1354 6.7149 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0510644856 1.46 2 0.0157168418 1.45 3 0.0084425826 1.38 4 0.0036344608 1.28 5 0.0019730605 1.23 6 0.0006933654 1.20 7 0.0003025635 1.13 8 0.0001079659 1.06 9 0.0000380731 1.04 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 71.36 sec ---------------------------- Energy calculation finished, energy: -7.613881289E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 65 Energy 9.7341E-07 Target: 1.0000E-06 converged? yes Max step 1.4503E-02 Target: 1.8000E-03 converged? no RMS step 6.0294E-04 Target: 1.2000E-03 converged? yes Max grad 9.6310E-04 Target: 4.5000E-04 converged? no RMS grad 1.6413E-05 Target: 3.0000E-04 converged? yes Predicted step length 1.3982E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 65 is 5.579e-04 DFTD Energy: -0.2240775 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 2.12e-03 <<< >>> Purifying P... IDMP = 5.93e-06 <<< >>> Purifying P... IDMP = 7.34e-11 <<< >>> Purifying P... IDMP = 1.33e-15 <<< 1 0.2852763467 -757.1739386321 -757.1739386321 0.84 ------------------------------------------------------------------------ FINAL ENERGY: -757.1739386321 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8284182265 DISPERSION CONTRIBUTION TO ENERGY: -0.2240775181 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.141068, -0.017838, 0.485714} ANGS QM DIPOLE MOMENT: {21.662614, 7.785846, 1.629412} (|D| = 23.076898) DEBYE MM DIPOLE MOMENT: {6.207370, 28.264656, -23.398546} (|D| = 37.214435) DEBYE TOT DIPOLE MOMENT: {27.869984, 36.050502, -21.769134} (|D| = 50.500197) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3904405971 -761.3904405971 0.0009090458 2.45 2 -761.3904422658 -0.0000016687 0.0002487622 1.69 3 -761.3904424209 -0.0000001551 0.0001145580 1.57 4 -761.3904424637 -0.0000000429 0.0000251113 1.56 5 -761.3904424691 -0.0000000054 0.0000136945 1.60 6 -761.3904424716 -0.0000000025 0.0000110167 1.35 7 -761.3904424730 -0.0000000015 0.0000083976 1.34 8 -761.3904424739 -0.0000000009 0.0000063018 1.55 9 -761.3904424743 -0.0000000004 0.0000042612 1.27 10 -761.3904424747 -0.0000000003 0.0000020119 1.31 11 -761.3904424747 0.0000000000 0.0000006419 1.38 Canonicalizing Orbitals... State Averaged Energy: -761.3904424748 Singlet state 1 energy: -761.45564726815633 Singlet state 1 weight: 0.33333333333333 0.97306017029610 X56 X57 -0.15203102629108 X56 X58 -0.11758386705238 X57 X58 -0.08702034574355 X56 A57 B58 -0.08702034574355 X56 B57 A58 -0.02300755867576 A56 X57 B58 -0.02300755867576 B56 X57 A58 Singlet state 2 energy: -761.38813942917886 Singlet state 2 weight: 0.33333333333333 0.63544526483774 X56 A57 B58 0.63544526483774 X56 B57 A58 0.23574862294162 X56 X58 0.18220388406445 A56 B57 X58 0.18220388406445 B56 A57 X58 0.14412653127569 X56 X57 0.14065727258833 A56 X57 B58 0.14065727258833 B56 X57 A58 -0.10051523841607 X57 X58 Singlet state 3 energy: -761.32754072703256 Singlet state 3 weight: 0.33333333333333 -0.64918256073110 X56 X58 -0.40974557968685 A56 X57 B58 -0.40974557968685 B56 X57 A58 0.25751215782140 A56 B57 X58 0.25751215782140 B56 A57 X58 0.22993731682504 X57 X58 0.16285368929407 X56 A57 B58 0.16285368929407 X56 B57 A58 -0.06511744730127 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.45564727 2 singlet -761.38813943 0.06750784 1.83698146 674.93452405 3 singlet -761.32754073 0.12810654 3.48595577 355.66779628 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 16.5777 4.7835 1.7982 17.3475 2 16.6438 4.6252 2.3731 17.4368 3 19.9150 7.0389 2.3365 21.2512 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -3.0028 -1.5923 0.5944 3.4505 0.5358 1 -> 3 -1.6204 -0.4343 1.0422 1.9749 0.3331 2 -> 3 1.0850 0.4192 -0.6120 1.3144 0.0698 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5551 -0.5554 -0.5543 H 0.2116 0.2099 0.2134 C -0.3226 -0.3227 -0.3229 H 0.2418 0.2418 0.2418 H 0.1974 0.1972 0.1971 C 0.6010 0.5998 0.6726 N -0.7422 -0.7050 -0.7372 N -0.7006 -0.7021 -0.7029 C 0.7653 0.6847 0.7885 O -0.8955 -0.9020 -0.8512 C 0.0011 0.1317 0.2400 C -0.1779 -0.2706 -0.5839 H 0.2182 0.2192 0.2220 C -0.1022 -0.0297 0.1212 C -0.1221 -0.1694 -0.2614 H 0.2373 0.2368 0.2367 C -0.1983 -0.2316 -0.3189 H 0.2224 0.2224 0.2225 C -0.3135 -0.2974 -0.2422 H 0.2346 0.2346 0.2346 C -0.3375 -0.3118 -0.2686 H 0.2239 0.2238 0.2239 C 0.5798 0.5547 0.4795 O -0.9113 -0.9041 -0.8982 H 0.2218 0.2219 0.2218 H 0.2204 0.2210 0.2236 H 0.2021 0.2020 0.2021 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.2400 0.1339 -0.0374 0.2774 0.7596 1 -> 3 0.2148 0.0483 -0.1477 0.2651 0.3658 2 -> 3 -0.1197 -0.0496 0.0466 0.1377 0.2086 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.1777 -0.4150 0.2522 0.5171 -0.3306 1 -> 3 0.2668 -0.4913 0.1706 0.5845 0.0656 2 -> 3 -0.1158 0.2365 -0.1137 0.2869 -0.0522 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 2.1661 -0.9193 0.0383 4.8708 1.1160 -0.5881 5.5547 1 -> 3 5.2933 -3.4424 -1.9554 11.8283 2.1085 0.0559 13.7131 2 -> 3 -2.4028 1.7346 0.8747 -5.9130 -0.7901 0.1350 6.7196 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0510634290 1.43 2 0.0157057757 1.38 3 0.0084423542 1.42 4 0.0036360578 1.30 5 0.0019754057 1.23 6 0.0006948536 1.22 7 0.0003030463 1.12 8 0.0001081222 1.10 9 0.0000380214 1.16 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 69.43 sec ---------------------------- Energy calculation finished, energy: -7.613881394E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 66 Energy 1.0533E-05 Target: 1.0000E-06 converged? no Max step 2.5719E-03 Target: 1.8000E-03 converged? no RMS step 1.0398E-04 Target: 1.2000E-03 converged? yes Max grad 1.0639E-04 Target: 4.5000E-04 converged? yes RMS grad 5.4182E-06 Target: 3.0000E-04 converged? yes Predicted step length 1.2265E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 66 is 4.771e-04 DFTD Energy: -0.2240805 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 2.19e-03 <<< >>> Purifying P... IDMP = 6.16e-06 <<< >>> Purifying P... IDMP = 7.96e-11 <<< >>> Purifying P... IDMP = 8.88e-16 <<< 1 0.2853474728 -757.1739304566 -757.1739304566 0.84 ------------------------------------------------------------------------ FINAL ENERGY: -757.1739304566 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8284100510 DISPERSION CONTRIBUTION TO ENERGY: -0.2240804776 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.141068, -0.017839, 0.485715} ANGS QM DIPOLE MOMENT: {21.662040, 7.788217, 1.628598} (|D| = 23.077102) DEBYE MM DIPOLE MOMENT: {6.210662, 28.263660, -23.399166} (|D| = 37.214618) DEBYE TOT DIPOLE MOMENT: {27.872702, 36.051878, -21.770568} (|D| = 50.503297) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3904442075 -761.3904442075 0.0001034382 2.35 2 -761.3904443710 -0.0000001635 0.0000291435 1.62 3 -761.3904443870 -0.0000000160 0.0000272357 1.65 4 -761.3904443905 -0.0000000035 0.0000065990 1.40 5 -761.3904443910 -0.0000000005 0.0000031183 1.36 6 -761.3904443912 -0.0000000001 0.0000027098 1.27 7 -761.3904443912 -0.0000000000 0.0000021330 1.25 8 -761.3904443912 -0.0000000000 0.0000016755 1.20 9 -761.3904443912 0.0000000000 0.0000011761 1.28 10 -761.3904443912 0.0000000000 0.0000006519 1.27 Canonicalizing Orbitals... State Averaged Energy: -761.3904443913 Singlet state 1 energy: -761.45565166766949 Singlet state 1 weight: 0.33333333333333 0.97306206847421 X56 X57 -0.15200024751304 X56 X58 -0.11759081377375 X57 X58 -0.08703235729273 X56 A57 B58 -0.08703235729273 X56 B57 A58 -0.02300345483999 A56 X57 B58 -0.02300345483999 B56 X57 A58 Singlet state 2 energy: -761.38814740594296 Singlet state 2 weight: 0.33333333333333 0.63544623702891 X56 A57 B58 0.63544623702891 X56 B57 A58 0.23572679366188 X56 X58 0.18217842739075 A56 B57 X58 0.18217842739075 B56 A57 X58 0.14412437864682 X56 X57 0.14070976966831 A56 X57 B58 0.14070976966831 B56 X57 A58 -0.10050255990667 X57 X58 Singlet state 3 energy: -761.32753410015039 Singlet state 3 weight: 0.33333333333333 -0.64916807908138 X56 X58 -0.40973154080211 A56 X57 B58 -0.40973154080211 B56 X57 A58 0.25754674261733 A56 B57 X58 0.25754674261733 B56 A57 X58 0.22993958763266 X57 X58 0.16286600938845 X56 A57 B58 0.16286600938845 X56 B57 A58 -0.06509529008410 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.45565167 2 singlet -761.38814741 0.06750426 1.83688412 674.97029083 3 singlet -761.32753410 0.12811757 3.48625581 355.63718585 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 16.5763 4.7853 1.7979 17.3466 2 16.6458 4.6288 2.3723 17.4395 3 19.9161 7.0424 2.3356 21.2533 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -3.0026 -1.5923 0.5945 3.4503 0.5357 1 -> 3 -1.6204 -0.4343 1.0422 1.9750 0.3332 2 -> 3 1.0849 0.4192 -0.6121 1.3143 0.0698 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5551 -0.5554 -0.5543 H 0.2116 0.2099 0.2134 C -0.3227 -0.3227 -0.3229 H 0.2419 0.2419 0.2419 H 0.1974 0.1972 0.1971 C 0.6010 0.5999 0.6726 N -0.7422 -0.7050 -0.7372 N -0.7007 -0.7021 -0.7030 C 0.7653 0.6848 0.7886 O -0.8956 -0.9020 -0.8512 C 0.0011 0.1318 0.2400 C -0.1778 -0.2706 -0.5838 H 0.2182 0.2192 0.2220 C -0.1022 -0.0298 0.1211 C -0.1221 -0.1693 -0.2613 H 0.2373 0.2369 0.2368 C -0.1983 -0.2316 -0.3188 H 0.2224 0.2224 0.2225 C -0.3135 -0.2974 -0.2421 H 0.2346 0.2346 0.2347 C -0.3374 -0.3118 -0.2686 H 0.2239 0.2238 0.2239 C 0.5798 0.5547 0.4795 O -0.9114 -0.9042 -0.8983 H 0.2218 0.2219 0.2218 H 0.2204 0.2210 0.2236 H 0.2021 0.2020 0.2021 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.2400 0.1339 -0.0374 0.2773 0.7595 1 -> 3 0.2149 0.0483 -0.1477 0.2652 0.3659 2 -> 3 -0.1197 -0.0496 0.0466 0.1377 0.2086 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.1777 -0.4149 0.2522 0.5170 -0.3304 1 -> 3 0.2668 -0.4912 0.1706 0.5845 0.0656 2 -> 3 -0.1158 0.2365 -0.1137 0.2869 -0.0522 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 2.1660 -0.9197 0.0382 4.8701 1.1162 -0.5881 5.5542 1 -> 3 5.2933 -3.4428 -1.9558 11.8277 2.1085 0.0564 13.7128 2 -> 3 -2.4037 1.7352 0.8752 -5.9143 -0.7906 0.1348 6.7214 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0510619980 1.44 2 0.0157022210 1.56 3 0.0084417826 1.60 4 0.0036359924 1.29 5 0.0019755018 1.31 6 0.0006949911 1.21 7 0.0003030764 1.14 8 0.0001081509 1.11 9 0.0000380267 1.03 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 66.93 sec ---------------------------- Energy calculation finished, energy: -7.613881474E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 67 Energy 7.9768E-06 Target: 1.0000E-06 converged? no Max step 2.4041E-03 Target: 1.8000E-03 converged? no RMS step 9.1211E-05 Target: 1.2000E-03 converged? yes Max grad 1.4800E-04 Target: 4.5000E-04 converged? yes RMS grad 4.8397E-06 Target: 3.0000E-04 converged? yes Predicted step length 2.8156E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 67 is 9.898e-04 DFTD Energy: -0.2240862 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 2.40e-03 <<< >>> Purifying P... IDMP = 7.30e-06 <<< >>> Purifying P... IDMP = 1.12e-10 <<< >>> Purifying P... IDMP = 1.33e-15 <<< 1 0.2854578474 -757.1739001260 -757.1739001260 0.83 ------------------------------------------------------------------------ FINAL ENERGY: -757.1739001260 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8283797204 DISPERSION CONTRIBUTION TO ENERGY: -0.2240862285 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.141068, -0.017840, 0.485715} ANGS QM DIPOLE MOMENT: {21.659736, 7.792644, 1.627401} (|D| = 23.076350) DEBYE MM DIPOLE MOMENT: {6.215671, 28.260665, -23.400822} (|D| = 37.214221) DEBYE TOT DIPOLE MOMENT: {27.875407, 36.053309, -21.773420} (|D| = 50.507042) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3904424497 -761.3904424497 0.0001656127 2.31 2 -761.3904429659 -0.0000005162 0.0000673847 1.68 3 -761.3904430245 -0.0000000586 0.0000349909 1.57 4 -761.3904430360 -0.0000000115 0.0000148401 1.61 5 -761.3904430378 -0.0000000018 0.0000062735 1.50 6 -761.3904430381 -0.0000000003 0.0000029965 1.40 7 -761.3904430383 -0.0000000002 0.0000017441 1.57 8 -761.3904430383 -0.0000000001 0.0000014362 1.26 9 -761.3904430383 0.0000000000 0.0000011022 1.15 10 -761.3904430383 0.0000000000 0.0000007251 1.11 Canonicalizing Orbitals... State Averaged Energy: -761.3904430381 Singlet state 1 energy: -761.45565837039703 Singlet state 1 weight: 0.33333333333333 0.97307181428099 X56 X57 -0.15195961880801 X56 X58 -0.11758850435726 X57 X58 -0.08701327073449 X56 A57 B58 -0.08701327073449 X56 B57 A58 -0.02300767376948 A56 X57 B58 -0.02300767376948 B56 X57 A58 Singlet state 2 energy: -761.38814840826001 Singlet state 2 weight: 0.33333333333333 0.63545948433426 X56 A57 B58 0.63545948433426 X56 B57 A58 0.23567810075866 X56 X58 0.18216584139549 A56 B57 X58 0.18216584139549 B56 A57 X58 0.14408279651409 X56 X57 0.14074050590869 A56 X57 B58 0.14074050590869 B56 X57 A58 -0.10046840578620 X57 X58 Singlet state 3 energy: -761.32752233574183 Singlet state 3 weight: 0.33333333333333 -0.64919072522079 X56 X58 -0.40974029381869 A56 X57 B58 -0.40974029381869 B56 X57 A58 0.25750639413673 A56 B57 X58 0.25750639413673 B56 A57 X58 0.22992874595487 X57 X58 0.16287087723223 X56 A57 B58 0.16287087723223 X56 B57 A58 -0.06509244172927 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.45565837 2 singlet -761.38814841 0.06750996 1.83703923 674.91329765 3 singlet -761.32752234 0.12813603 3.48675833 355.58593094 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 16.5742 4.7892 1.7978 17.3457 2 16.6468 4.6341 2.3715 17.4417 3 19.9144 7.0474 2.3355 21.2533 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -3.0023 -1.5925 0.5947 3.4502 0.5357 1 -> 3 -1.6202 -0.4342 1.0424 1.9749 0.3332 2 -> 3 1.0847 0.4191 -0.6121 1.3142 0.0698 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5550 -0.5553 -0.5542 H 0.2116 0.2099 0.2134 C -0.3227 -0.3227 -0.3230 H 0.2419 0.2419 0.2419 H 0.1974 0.1972 0.1971 C 0.6010 0.6000 0.6727 N -0.7422 -0.7051 -0.7373 N -0.7008 -0.7022 -0.7030 C 0.7654 0.6849 0.7886 O -0.8956 -0.9021 -0.8513 C 0.0010 0.1318 0.2400 C -0.1777 -0.2706 -0.5836 H 0.2182 0.2192 0.2220 C -0.1023 -0.0299 0.1209 C -0.1220 -0.1693 -0.2613 H 0.2374 0.2369 0.2368 C -0.1982 -0.2315 -0.3187 H 0.2224 0.2224 0.2225 C -0.3135 -0.2974 -0.2421 H 0.2347 0.2347 0.2347 C -0.3375 -0.3119 -0.2687 H 0.2239 0.2238 0.2239 C 0.5799 0.5547 0.4795 O -0.9114 -0.9043 -0.8983 H 0.2218 0.2219 0.2218 H 0.2204 0.2210 0.2236 H 0.2021 0.2020 0.2020 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.2400 0.1339 -0.0374 0.2773 0.7595 1 -> 3 0.2148 0.0483 -0.1478 0.2652 0.3659 2 -> 3 -0.1197 -0.0496 0.0466 0.1377 0.2085 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.1779 -0.4149 0.2523 0.5171 -0.3302 1 -> 3 0.2668 -0.4912 0.1707 0.5845 0.0655 2 -> 3 -0.1159 0.2365 -0.1138 0.2869 -0.0522 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 2.1667 -0.9205 0.0380 4.8702 1.1171 -0.5878 5.5548 1 -> 3 5.2935 -3.4437 -1.9567 11.8267 2.1083 0.0571 13.7123 2 -> 3 -2.4040 1.7358 0.8758 -5.9141 -0.7907 0.1346 6.7215 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0510661060 1.44 2 0.0157029675 1.42 3 0.0084436407 1.33 4 0.0036371229 1.28 5 0.0019760943 1.26 6 0.0006951577 1.46 7 0.0003031215 1.13 8 0.0001081932 1.20 9 0.0000380539 1.02 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 67.46 sec ---------------------------- Energy calculation finished, energy: -7.613881484E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 68 Energy 1.0023E-06 Target: 1.0000E-06 converged? no Max step 5.2707E-03 Target: 1.8000E-03 converged? no RMS step 2.0938E-04 Target: 1.2000E-03 converged? yes Max grad 1.9054E-04 Target: 4.5000E-04 converged? yes RMS grad 5.6715E-06 Target: 3.0000E-04 converged? yes Predicted step length 5.0354E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 68 is 1.733e-03 DFTD Energy: -0.2240952 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 2.80e-03 <<< >>> Purifying P... IDMP = 1.00e-05 <<< >>> Purifying P... IDMP = 2.08e-10 <<< >>> Purifying P... IDMP = 1.11e-15 <<< 1 0.2854816028 -757.1737947377 -757.1737947377 0.87 ------------------------------------------------------------------------ FINAL ENERGY: -757.1737947377 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8282743321 DISPERSION CONTRIBUTION TO ENERGY: -0.2240952106 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.141069, -0.017841, 0.485716} ANGS QM DIPOLE MOMENT: {21.652028, 7.796833, 1.627810} (|D| = 23.070558) DEBYE MM DIPOLE MOMENT: {6.221495, 28.251434, -23.406527} (|D| = 37.211773) DEBYE TOT DIPOLE MOMENT: {27.873523, 36.048267, -21.778717} (|D| = 50.504686) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3904438012 -761.3904438012 0.0004062512 2.36 2 -761.3904456163 -0.0000018151 0.0001121369 2.07 3 -761.3904458226 -0.0000002063 0.0000602568 1.67 4 -761.3904458629 -0.0000000403 0.0000249868 1.54 5 -761.3904458689 -0.0000000060 0.0000105062 1.59 6 -761.3904458699 -0.0000000009 0.0000046937 1.52 7 -761.3904458702 -0.0000000003 0.0000021223 1.40 8 -761.3904458702 -0.0000000000 0.0000013914 1.30 9 -761.3904458702 0.0000000000 0.0000011199 1.21 10 -761.3904458702 0.0000000000 0.0000008260 1.15 Canonicalizing Orbitals... State Averaged Energy: -761.3904458701 Singlet state 1 energy: -761.45567810192824 Singlet state 1 weight: 0.33333333333333 0.97309783414916 X56 X57 -0.15186706803843 X56 X58 -0.11758667916359 X57 X58 -0.08694437773971 X56 A57 B58 -0.08694437773971 X56 B57 A58 -0.02302491057032 A56 X57 B58 -0.02302491057032 B56 X57 A58 Singlet state 2 energy: -761.38815199187388 Singlet state 2 weight: 0.33333333333333 0.63549964446848 X56 A57 B58 0.63549964446848 X56 B57 A58 0.23551997788621 X56 X58 0.18218615505667 A56 B57 X58 0.18218615505667 B56 A57 X58 0.14395611802916 X56 X57 0.14076625200829 A56 X57 B58 0.14076625200829 B56 X57 A58 -0.10036689823708 X57 X58 Singlet state 3 energy: -761.32750751661752 Singlet state 3 weight: 0.33333333333333 -0.64928328971004 X56 X58 -0.40978267190937 A56 X57 B58 -0.40978267190937 B56 X57 A58 0.25734253030527 A56 B57 X58 0.25734253030527 B56 A57 X58 0.22992615165269 X57 X58 0.16283807501572 X56 A57 B58 0.16283807501572 X56 B57 A58 -0.06510503004868 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.45567810 2 singlet -761.38815199 0.06752611 1.83747864 674.75190165 3 singlet -761.32750752 0.12817059 3.48769850 355.49007644 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 16.5648 4.7917 1.8009 17.3377 2 16.6434 4.6395 2.3729 17.4402 3 19.9042 7.0509 2.3389 21.2453 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -3.0018 -1.5928 0.5953 3.4500 0.5358 1 -> 3 -1.6194 -0.4339 1.0428 1.9744 0.3331 2 -> 3 1.0843 0.4191 -0.6123 1.3139 0.0698 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5550 -0.5553 -0.5542 H 0.2115 0.2098 0.2133 C -0.3227 -0.3227 -0.3230 H 0.2419 0.2419 0.2419 H 0.1974 0.1972 0.1971 C 0.6011 0.6001 0.6727 N -0.7423 -0.7051 -0.7373 N -0.7009 -0.7023 -0.7032 C 0.7655 0.6850 0.7887 O -0.8956 -0.9020 -0.8512 C 0.0009 0.1319 0.2399 C -0.1774 -0.2704 -0.5834 H 0.2182 0.2192 0.2220 C -0.1026 -0.0302 0.1206 C -0.1219 -0.1693 -0.2612 H 0.2374 0.2369 0.2368 C -0.1982 -0.2315 -0.3187 H 0.2224 0.2224 0.2225 C -0.3137 -0.2976 -0.2422 H 0.2347 0.2348 0.2348 C -0.3378 -0.3122 -0.2690 H 0.2237 0.2237 0.2238 C 0.5800 0.5548 0.4796 O -0.9109 -0.9038 -0.8979 H 0.2218 0.2219 0.2218 H 0.2204 0.2211 0.2237 H 0.2021 0.2020 0.2020 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.2400 0.1339 -0.0374 0.2774 0.7596 1 -> 3 0.2148 0.0482 -0.1479 0.2652 0.3658 2 -> 3 -0.1197 -0.0496 0.0467 0.1377 0.2085 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.1783 -0.4152 0.2525 0.5176 -0.3300 1 -> 3 0.2669 -0.4912 0.1708 0.5845 0.0654 2 -> 3 -0.1160 0.2366 -0.1139 0.2871 -0.0522 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 2.1674 -0.9216 0.0383 4.8695 1.1184 -0.5872 5.5548 1 -> 3 5.2927 -3.4443 -1.9583 11.8215 2.1078 0.0575 13.7078 2 -> 3 -2.4035 1.7366 0.8767 -5.9116 -0.7904 0.1345 6.7194 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0510738789 1.44 2 0.0157069658 1.39 3 0.0084479974 1.32 4 0.0036391907 1.52 5 0.0019766764 1.32 6 0.0006952076 1.19 7 0.0003031290 1.13 8 0.0001082438 1.21 9 0.0000381129 1.00 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 68.46 sec ---------------------------- Energy calculation finished, energy: -7.613881520E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 69 Energy 3.5836E-06 Target: 1.0000E-06 converged? no Max step 9.3465E-03 Target: 1.8000E-03 converged? no RMS step 3.7447E-04 Target: 1.2000E-03 converged? yes Max grad 4.1390E-04 Target: 4.5000E-04 converged? yes RMS grad 1.1024E-05 Target: 3.0000E-04 converged? yes Predicted step length 3.9988E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 69 is 1.345e-03 **** resetting density **** DFTD Energy: -0.2240999 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 1.10e-14 <<< 1 0.2847912770 -757.1745617334 -757.1745617334 0.86 ------------------------------------------------------------------------ FINAL ENERGY: -757.1745617334 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8290413278 DISPERSION CONTRIBUTION TO ENERGY: -0.2240998742 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.141070, -0.017842, 0.485716} ANGS QM DIPOLE MOMENT: {21.682342, 7.826906, 1.624205} (|D| = 23.108926) DEBYE MM DIPOLE MOMENT: {6.225873, 28.245866, -23.409347} (|D| = 37.210052) DEBYE TOT DIPOLE MOMENT: {27.908215, 36.072771, -21.785142} (|D| = 50.544097) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3904615235 -761.3904615235 0.0002882512 2.34 2 -761.3904625662 -0.0000010427 0.0000953809 1.77 3 -761.3904626882 -0.0000001219 0.0000476156 1.65 4 -761.3904627126 -0.0000000245 0.0000213153 1.57 5 -761.3904627163 -0.0000000037 0.0000084896 1.50 6 -761.3904627171 -0.0000000008 0.0000039583 1.57 7 -761.3904627173 -0.0000000002 0.0000017215 1.48 8 -761.3904627175 -0.0000000002 0.0000011566 1.28 9 -761.3904627176 -0.0000000001 0.0000008534 1.38 Canonicalizing Orbitals... State Averaged Energy: -761.3904627172 Singlet state 1 energy: -761.45570005062302 Singlet state 1 weight: 0.33333333333333 0.97310609534356 X56 X57 -0.15187701672763 X56 X58 -0.11756441865816 X57 X58 -0.08690178937975 X56 A57 B58 -0.08690178937975 X56 B57 A58 -0.02303764584007 A56 X57 B58 -0.02303764584007 B56 X57 A58 Singlet state 2 energy: -761.38816026108611 Singlet state 2 weight: 0.33333333333333 0.63551490936999 X56 A57 B58 0.63551490936999 X56 B57 A58 0.23551019698244 X56 X58 0.18220657127846 A56 B57 X58 0.18220657127846 B56 A57 X58 0.14391688128249 X56 X57 0.14070487363213 A56 X57 B58 0.14070487363213 B56 X57 A58 -0.10035081551412 X57 X58 Singlet state 3 energy: -761.32752783984813 Singlet state 3 weight: 0.33333333333333 -0.64935906174555 X56 X58 -0.40981020206324 A56 X57 B58 -0.40981020206324 B56 X57 A58 0.25720858436493 A56 B57 X58 0.25720858436493 B56 A57 X58 0.22990354618175 X57 X58 0.16283755005633 X56 A57 B58 0.16283755005633 X56 B57 A58 -0.06514382390568 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.45570005 2 singlet -761.38816026 0.06753979 1.83785088 674.61523766 3 singlet -761.32752784 0.12817221 3.48774273 355.48556816 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 16.5684 4.7988 1.7997 17.3430 2 16.6441 4.6446 2.3721 17.4420 3 19.9030 7.0564 2.3387 21.2460 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -3.0017 -1.5932 0.5957 3.4501 0.5360 1 -> 3 -1.6191 -0.4337 1.0432 1.9743 0.3331 2 -> 3 1.0840 0.4192 -0.6124 1.3137 0.0698 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5550 -0.5553 -0.5542 H 0.2115 0.2098 0.2133 C -0.3227 -0.3228 -0.3230 H 0.2419 0.2419 0.2419 H 0.1974 0.1972 0.1971 C 0.6010 0.6000 0.6727 N -0.7423 -0.7051 -0.7373 N -0.7008 -0.7023 -0.7031 C 0.7655 0.6851 0.7887 O -0.8957 -0.9021 -0.8513 C 0.0009 0.1318 0.2399 C -0.1771 -0.2701 -0.5833 H 0.2183 0.2192 0.2220 C -0.1028 -0.0304 0.1205 C -0.1219 -0.1693 -0.2612 H 0.2374 0.2369 0.2368 C -0.1981 -0.2314 -0.3186 H 0.2224 0.2224 0.2225 C -0.3136 -0.2976 -0.2422 H 0.2349 0.2349 0.2349 C -0.3379 -0.3122 -0.2689 H 0.2237 0.2237 0.2237 C 0.5800 0.5548 0.4797 O -0.9112 -0.9041 -0.8980 H 0.2218 0.2218 0.2218 H 0.2204 0.2211 0.2237 H 0.2021 0.2020 0.2021 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.2400 0.1340 -0.0375 0.2774 0.7598 1 -> 3 0.2147 0.0482 -0.1479 0.2652 0.3657 2 -> 3 -0.1197 -0.0496 0.0467 0.1377 0.2085 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.1785 -0.4155 0.2528 0.5181 -0.3300 1 -> 3 0.2670 -0.4913 0.1709 0.5847 0.0653 2 -> 3 -0.1161 0.2367 -0.1140 0.2872 -0.0522 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 2.1693 -0.9230 0.0381 4.8711 1.1201 -0.5868 5.5576 1 -> 3 5.2937 -3.4459 -1.9604 11.8204 2.1078 0.0577 13.7081 2 -> 3 -2.4024 1.7370 0.8771 -5.9082 -0.7898 0.1345 6.7162 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0510869400 1.45 2 0.0157170179 1.41 3 0.0084555857 1.36 4 0.0036429574 1.36 5 0.0019787642 1.27 6 0.0006956817 1.20 7 0.0003032892 1.23 8 0.0001082999 1.14 9 0.0000381265 0.99 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 67.04 sec ---------------------------- Energy calculation finished, energy: -7.613881603E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 70 Energy 8.2692E-06 Target: 1.0000E-06 converged? no Max step 7.3945E-03 Target: 1.8000E-03 converged? no RMS step 2.9738E-04 Target: 1.2000E-03 converged? yes Max grad 1.3574E-04 Target: 4.5000E-04 converged? yes RMS grad 5.2973E-06 Target: 3.0000E-04 converged? yes Predicted step length 1.8303E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 70 is 5.730e-04 DFTD Energy: -0.2240979 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 2.30e-04 <<< >>> Purifying P... IDMP = 6.47e-08 <<< >>> Purifying P... IDMP = 2.22e-15 <<< 1 0.2841280562 -757.1745250925 -757.1745250925 0.87 ------------------------------------------------------------------------ FINAL ENERGY: -757.1745250925 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8290046869 DISPERSION CONTRIBUTION TO ENERGY: -0.2240979085 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.141070, -0.017842, 0.485716} ANGS QM DIPOLE MOMENT: {21.680192, 7.827229, 1.624685} (|D| = 23.107052) DEBYE MM DIPOLE MOMENT: {6.225711, 28.243031, -23.410922} (|D| = 37.208864) DEBYE TOT DIPOLE MOMENT: {27.905903, 36.070259, -21.786236} (|D| = 50.541499) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3904665482 -761.3904665482 0.0001739782 2.33 2 -761.3904668282 -0.0000002800 0.0000402378 1.64 3 -761.3904668572 -0.0000000291 0.0000221854 1.49 4 -761.3904668626 -0.0000000054 0.0000097133 1.60 5 -761.3904668633 -0.0000000007 0.0000041033 1.44 6 -761.3904668635 -0.0000000002 0.0000016906 1.28 7 -761.3904668636 -0.0000000001 0.0000006131 1.55 Canonicalizing Orbitals... State Averaged Energy: -761.3904668636 Singlet state 1 energy: -761.45570533911246 Singlet state 1 weight: 0.33333333333333 0.97311128828617 X56 X57 -0.15187386510430 X56 X58 -0.11756211578677 X57 X58 -0.08687570207035 X56 A57 B58 -0.08687570207035 X56 B57 A58 -0.02304350410947 A56 X57 B58 -0.02304350410947 B56 X57 A58 Singlet state 2 energy: -761.38816048367346 Singlet state 2 weight: 0.33333333333333 0.63552520063851 X56 A57 B58 0.63552520063851 X56 B57 A58 0.23548801799916 X56 X58 0.18222612971015 A56 B57 X58 0.18222612971015 B56 A57 X58 0.14388496152104 X56 X57 0.14067315272637 A56 X57 B58 0.14067315272637 B56 X57 A58 -0.10033620203823 X57 X58 Singlet state 3 energy: -761.32753476806545 Singlet state 3 weight: 0.33333333333333 -0.64938866432655 X56 X58 -0.40982926259626 A56 X57 B58 -0.40982926259626 B56 X57 A58 0.25715003686774 A56 B57 X58 0.25715003686774 B56 A57 X58 0.22990444139691 X57 X58 0.16281926306584 X56 A57 B58 0.16281926306584 X56 B57 A58 -0.06515944856272 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.45570534 2 singlet -761.38816048 0.06754486 1.83798873 674.56464114 3 singlet -761.32753477 0.12817057 3.48769811 355.49011601 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 16.5666 4.7988 1.8011 17.3414 2 16.6418 4.6441 2.3735 17.4399 3 19.8996 7.0558 2.3405 21.2428 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -3.0017 -1.5933 0.5960 3.4502 0.5360 1 -> 3 -1.6189 -0.4336 1.0434 1.9742 0.3330 2 -> 3 1.0839 0.4192 -0.6125 1.3137 0.0698 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5550 -0.5553 -0.5542 H 0.2115 0.2098 0.2133 C -0.3227 -0.3228 -0.3230 H 0.2419 0.2419 0.2419 H 0.1974 0.1972 0.1971 C 0.6010 0.5999 0.6726 N -0.7423 -0.7051 -0.7373 N -0.7007 -0.7022 -0.7030 C 0.7655 0.6850 0.7887 O -0.8957 -0.9021 -0.8514 C 0.0008 0.1318 0.2398 C -0.1770 -0.2700 -0.5832 H 0.2183 0.2193 0.2221 C -0.1029 -0.0305 0.1204 C -0.1220 -0.1693 -0.2613 H 0.2373 0.2368 0.2367 C -0.1981 -0.2314 -0.3186 H 0.2224 0.2224 0.2225 C -0.3136 -0.2976 -0.2422 H 0.2349 0.2349 0.2349 C -0.3380 -0.3123 -0.2690 H 0.2237 0.2236 0.2237 C 0.5800 0.5548 0.4797 O -0.9111 -0.9039 -0.8979 H 0.2218 0.2218 0.2218 H 0.2204 0.2211 0.2237 H 0.2021 0.2020 0.2021 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.2400 0.1340 -0.0375 0.2775 0.7599 1 -> 3 0.2147 0.0482 -0.1479 0.2652 0.3657 2 -> 3 -0.1197 -0.0496 0.0467 0.1377 0.2085 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.1786 -0.4157 0.2529 0.5183 -0.3303 1 -> 3 0.2671 -0.4913 0.1709 0.5848 0.0653 2 -> 3 -0.1161 0.2367 -0.1140 0.2873 -0.0523 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 2.1694 -0.9230 0.0384 4.8709 1.1203 -0.5868 5.5574 1 -> 3 5.2935 -3.4463 -1.9611 11.8187 2.1077 0.0577 13.7066 2 -> 3 -2.4019 1.7370 0.8772 -5.9066 -0.7894 0.1345 6.7146 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0510945829 1.49 2 0.0157216870 1.44 3 0.0084587205 1.33 4 0.0036445909 1.30 5 0.0019795955 1.35 6 0.0006959125 1.24 7 0.0003033782 1.27 8 0.0001083355 1.07 9 0.0000381391 1.13 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 63.57 sec ---------------------------- Energy calculation finished, energy: -7.613881605E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 71 Energy 2.2259E-07 Target: 1.0000E-06 converged? yes Max step 2.7644E-03 Target: 1.8000E-03 converged? no RMS step 1.3611E-04 Target: 1.2000E-03 converged? yes Max grad 6.8305E-05 Target: 4.5000E-04 converged? yes RMS grad 4.0037E-06 Target: 3.0000E-04 converged? yes Predicted step length 2.4684E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 71 is 7.780e-04 DFTD Energy: -0.2240987 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 5.41e-04 <<< >>> Purifying P... IDMP = 3.46e-07 <<< >>> Purifying P... IDMP = 3.11e-15 <<< 1 0.2838538665 -757.1745411640 -757.1745411640 0.84 ------------------------------------------------------------------------ FINAL ENERGY: -757.1745411640 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8290207584 DISPERSION CONTRIBUTION TO ENERGY: -0.2240986695 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.141071, -0.017842, 0.485716} ANGS QM DIPOLE MOMENT: {21.679343, 7.829223, 1.622704} (|D| = 23.106792) DEBYE MM DIPOLE MOMENT: {6.226188, 28.240291, -23.410096} (|D| = 37.206344) DEBYE TOT DIPOLE MOMENT: {27.905531, 36.069514, -21.787392} (|D| = 50.541260) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3904767389 -761.3904767389 0.0002162807 2.34 2 -761.3904772807 -0.0000005418 0.0000622598 1.65 3 -761.3904773364 -0.0000000557 0.0000317421 1.53 4 -761.3904773472 -0.0000000108 0.0000140866 1.45 5 -761.3904773491 -0.0000000019 0.0000061564 1.37 6 -761.3904773496 -0.0000000005 0.0000051613 1.32 7 -761.3904773499 -0.0000000003 0.0000040352 1.42 8 -761.3904773502 -0.0000000002 0.0000031616 1.24 9 -761.3904773504 -0.0000000002 0.0000021635 1.22 10 -761.3904773505 -0.0000000001 0.0000009616 1.40 Canonicalizing Orbitals... State Averaged Energy: -761.3904773503 Singlet state 1 energy: -761.45570744709721 Singlet state 1 weight: 0.33333333333333 0.97310279420709 X56 X57 -0.15193887461365 X56 X58 -0.11754462113058 X57 X58 -0.08687500892102 X56 A57 B58 -0.08687500892102 X56 B57 A58 -0.02306118466898 A56 X57 B58 -0.02306118466898 B56 X57 A58 Singlet state 2 energy: -761.38816350661625 Singlet state 2 weight: 0.33333333333333 0.63552013991956 X56 A57 B58 0.63552013991956 X56 B57 A58 0.23555623865700 X56 X58 0.18225266185479 A56 B57 X58 0.18225266185479 B56 A57 X58 0.14392771735660 X56 X57 0.14056841258453 A56 X57 B58 0.14056841258453 B56 X57 A58 -0.10037604983337 X57 X58 Singlet state 3 energy: -761.32756109713785 Singlet state 3 weight: 0.33333333333333 -0.64942371569064 X56 X58 -0.40983511137412 A56 X57 B58 -0.40983511137412 B56 X57 A58 0.25710356896541 A56 B57 X58 0.25710356896541 B56 A57 X58 0.22988729528787 X57 X58 0.16281129317212 X56 A57 B58 0.16281129317212 X56 B57 A58 -0.06520358284213 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.45570745 2 singlet -761.38816351 0.06754394 1.83796383 674.57377887 3 singlet -761.32756110 0.12814635 3.48703902 355.55730760 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 16.5707 4.8027 1.7982 17.3461 2 16.6387 4.6438 2.3717 17.4366 3 19.8981 7.0565 2.3390 21.2414 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -3.0018 -1.5936 0.5961 3.4505 0.5361 1 -> 3 -1.6188 -0.4338 1.0437 1.9743 0.3330 2 -> 3 1.0838 0.4194 -0.6125 1.3137 0.0697 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5551 -0.5553 -0.5542 H 0.2115 0.2098 0.2133 C -0.3227 -0.3228 -0.3230 H 0.2419 0.2419 0.2419 H 0.1974 0.1972 0.1971 C 0.6010 0.5999 0.6726 N -0.7422 -0.7051 -0.7373 N -0.7007 -0.7021 -0.7030 C 0.7655 0.6849 0.7886 O -0.8955 -0.9020 -0.8512 C 0.0009 0.1316 0.2398 C -0.1769 -0.2697 -0.5832 H 0.2183 0.2193 0.2221 C -0.1030 -0.0306 0.1205 C -0.1221 -0.1694 -0.2613 H 0.2373 0.2368 0.2367 C -0.1982 -0.2315 -0.3187 H 0.2223 0.2223 0.2224 C -0.3135 -0.2974 -0.2422 H 0.2349 0.2350 0.2350 C -0.3380 -0.3123 -0.2688 H 0.2237 0.2237 0.2237 C 0.5799 0.5548 0.4797 O -0.9112 -0.9040 -0.8979 H 0.2218 0.2218 0.2218 H 0.2204 0.2211 0.2237 H 0.2021 0.2020 0.2021 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.2400 0.1340 -0.0375 0.2775 0.7599 1 -> 3 0.2147 0.0482 -0.1480 0.2651 0.3657 2 -> 3 -0.1196 -0.0496 0.0467 0.1377 0.2085 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.1787 -0.4160 0.2530 0.5186 -0.3307 1 -> 3 0.2673 -0.4914 0.1710 0.5850 0.0654 2 -> 3 -0.1162 0.2368 -0.1141 0.2874 -0.0524 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 2.1709 -0.9240 0.0382 4.8718 1.1213 -0.5862 5.5591 1 -> 3 5.2949 -3.4475 -1.9624 11.8188 2.1085 0.0573 13.7079 2 -> 3 -2.4005 1.7372 0.8772 -5.9033 -0.7887 0.1344 6.7111 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0510961329 1.85 2 0.0157305526 1.45 3 0.0084641393 1.42 4 0.0036470549 1.28 5 0.0019807740 1.59 6 0.0006960098 1.21 7 0.0003034393 1.18 8 0.0001083270 1.24 9 0.0000381273 1.25 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 69.14 sec ---------------------------- Energy calculation finished, energy: -7.613881635E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 72 Energy 3.0229E-06 Target: 1.0000E-06 converged? no Max step 4.0457E-03 Target: 1.8000E-03 converged? no RMS step 1.8356E-04 Target: 1.2000E-03 converged? yes Max grad 1.5504E-04 Target: 4.5000E-04 converged? yes RMS grad 5.5117E-06 Target: 3.0000E-04 converged? yes Predicted step length 3.8304E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 72 is 1.062e-03 DFTD Energy: -0.2240841 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 9.96e-04 <<< >>> Purifying P... IDMP = 1.20e-06 <<< >>> Purifying P... IDMP = 2.33e-15 <<< 1 0.2803116021 -757.1743299324 -757.1743299324 0.84 ------------------------------------------------------------------------ FINAL ENERGY: -757.1743299324 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8288095269 DISPERSION CONTRIBUTION TO ENERGY: -0.2240840676 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.141071, -0.017843, 0.485716} ANGS QM DIPOLE MOMENT: {21.670436, 7.826685, 1.628885} (|D| = 23.098010) DEBYE MM DIPOLE MOMENT: {6.228478, 28.239124, -23.406378} (|D| = 37.203502) DEBYE TOT DIPOLE MOMENT: {27.898914, 36.065809, -21.777493} (|D| = 50.530695) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3904567563 -761.3904567563 0.0004911625 2.41 2 -761.3904585846 -0.0000018283 0.0001425773 1.92 3 -761.3904587783 -0.0000001937 0.0000650037 1.70 4 -761.3904588289 -0.0000000506 0.0000270117 1.61 5 -761.3904588373 -0.0000000085 0.0000121271 1.55 6 -761.3904588400 -0.0000000026 0.0000096211 1.54 7 -761.3904588410 -0.0000000010 0.0000071937 1.37 8 -761.3904588416 -0.0000000006 0.0000054699 1.32 9 -761.3904588419 -0.0000000003 0.0000039325 1.30 10 -761.3904588421 -0.0000000002 0.0000020217 1.33 11 -761.3904588422 -0.0000000000 0.0000009589 1.23 Canonicalizing Orbitals... State Averaged Energy: -761.3904588425 Singlet state 1 energy: -761.45569948721777 Singlet state 1 weight: 0.33333333333333 0.97313487056231 X56 X57 -0.15171741781047 X56 X58 -0.11762649980786 X57 X58 -0.08683915081639 X56 A57 B58 -0.08683915081639 X56 B57 A58 -0.02302443615647 A56 X57 B58 -0.02302443615647 B56 X57 A58 Singlet state 2 energy: -761.38816984776167 Singlet state 2 weight: 0.33333333333333 0.63555961962732 X56 A57 B58 0.63555961962732 X56 B57 A58 0.23530921000462 X56 X58 0.18220179872453 A56 B57 X58 0.18220179872453 B56 A57 X58 0.14374375218967 X56 X57 0.14080334845093 A56 X57 B58 0.14080334845093 B56 X57 A58 -0.10024516150363 X57 X58 Singlet state 3 energy: -761.32750719251817 Singlet state 3 weight: 0.33333333333333 -0.64933911109212 X56 X58 -0.40983219312046 A56 X57 B58 -0.40983219312046 B56 X57 A58 0.25723161517166 A56 B57 X58 0.25723161517166 B56 A57 X58 0.22996675723737 X57 X58 0.16275339131226 X56 A57 B58 0.16275339131226 X56 B57 A58 -0.06508160939184 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.45569949 2 singlet -761.38816985 0.06752964 1.83757468 674.71663609 3 singlet -761.32750719 0.12819229 3.48828924 355.42987413 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 16.5432 4.7899 1.8109 17.3176 2 16.6353 4.6438 2.3809 17.4346 3 19.8863 7.0526 2.3478 21.2301 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -3.0011 -1.5936 0.5969 3.4500 0.5358 1 -> 3 -1.6182 -0.4335 1.0436 1.9738 0.3329 2 -> 3 1.0839 0.4192 -0.6132 1.3140 0.0698 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5551 -0.5553 -0.5542 H 0.2115 0.2098 0.2133 C -0.3227 -0.3228 -0.3230 H 0.2420 0.2420 0.2420 H 0.1974 0.1972 0.1971 C 0.6007 0.5999 0.6724 N -0.7421 -0.7050 -0.7372 N -0.7003 -0.7018 -0.7026 C 0.7653 0.6849 0.7886 O -0.8965 -0.9028 -0.8521 C 0.0007 0.1323 0.2397 C -0.1765 -0.2700 -0.5827 H 0.2184 0.2194 0.2222 C -0.1031 -0.0308 0.1202 C -0.1221 -0.1695 -0.2613 H 0.2372 0.2367 0.2366 C -0.1980 -0.2313 -0.3184 H 0.2223 0.2223 0.2224 C -0.3137 -0.2977 -0.2422 H 0.2349 0.2349 0.2349 C -0.3380 -0.3124 -0.2693 H 0.2236 0.2236 0.2236 C 0.5800 0.5547 0.4797 O -0.9103 -0.9032 -0.8973 H 0.2218 0.2218 0.2218 H 0.2204 0.2211 0.2237 H 0.2021 0.2020 0.2021 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.2399 0.1340 -0.0376 0.2774 0.7596 1 -> 3 0.2147 0.0482 -0.1480 0.2652 0.3657 2 -> 3 -0.1197 -0.0496 0.0468 0.1378 0.2085 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.1785 -0.4157 0.2531 0.5183 -0.3313 1 -> 3 0.2672 -0.4912 0.1709 0.5848 0.0655 2 -> 3 -0.1162 0.2369 -0.1141 0.2875 -0.0524 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 2.1661 -0.9197 0.0411 4.8634 1.1187 -0.5887 5.5489 1 -> 3 5.2914 -3.4459 -1.9617 11.8095 2.1075 0.0584 13.6978 2 -> 3 -2.4041 1.7380 0.8782 -5.9095 -0.7904 0.1340 6.7184 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0511130221 1.44 2 0.0157141641 1.39 3 0.0084531245 1.33 4 0.0036413541 1.34 5 0.0019780168 1.28 6 0.0006960306 1.21 7 0.0003033699 1.22 8 0.0001084092 1.08 9 0.0000381715 1.07 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 69.90 sec ---------------------------- Energy calculation finished, energy: -7.613881698E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 73 Energy 6.3411E-06 Target: 1.0000E-06 converged? no Max step 6.0127E-03 Target: 1.8000E-03 converged? no RMS step 2.8485E-04 Target: 1.2000E-03 converged? yes Max grad 5.6699E-04 Target: 4.5000E-04 converged? no RMS grad 9.9885E-06 Target: 3.0000E-04 converged? yes Predicted step length 1.5244E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 73 is 4.421e-04 DFTD Energy: -0.2240919 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 9.75e-04 <<< >>> Purifying P... IDMP = 1.09e-06 <<< >>> Purifying P... IDMP = 2.22e-15 <<< 1 0.2821113270 -757.1743871561 -757.1743871561 0.93 ------------------------------------------------------------------------ FINAL ENERGY: -757.1743871561 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8288667505 DISPERSION CONTRIBUTION TO ENERGY: -0.2240919177 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.141071, -0.017844, 0.485716} ANGS QM DIPOLE MOMENT: {21.672537, 7.830684, 1.622079} (|D| = 23.100857) DEBYE MM DIPOLE MOMENT: {6.229869, 28.239813, -23.403478} (|D| = 37.202434) DEBYE TOT DIPOLE MOMENT: {27.902406, 36.070497, -21.781399} (|D| = 50.537652) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3904690634 -761.3904690634 0.0002751660 2.40 2 -761.3904695746 -0.0000005112 0.0000810858 2.02 3 -761.3904696276 -0.0000000529 0.0000414663 1.60 4 -761.3904696431 -0.0000000156 0.0000129919 1.47 5 -761.3904696451 -0.0000000019 0.0000061963 1.68 6 -761.3904696455 -0.0000000004 0.0000030307 1.37 7 -761.3904696456 -0.0000000002 0.0000014327 1.32 8 -761.3904696457 -0.0000000001 0.0000011120 1.20 9 -761.3904696458 -0.0000000001 0.0000008287 1.13 Canonicalizing Orbitals... State Averaged Energy: -761.3904696456 Singlet state 1 energy: -761.45569465175083 Singlet state 1 weight: 0.33333333333333 0.97310732980386 X56 X57 -0.15185360654809 X56 X58 -0.11759073206946 X57 X58 -0.08689482021021 X56 A57 B58 -0.08689482021021 X56 B57 A58 -0.02304807904641 A56 X57 B58 -0.02304807904641 B56 X57 A58 Singlet state 2 energy: -761.38817390154554 Singlet state 2 weight: 0.33333333333333 0.63552799881319 X56 A57 B58 0.63552799881319 X56 B57 A58 0.23549415384516 X56 X58 0.18220700385302 A56 B57 X58 0.18220700385302 B56 A57 X58 0.14390091565495 X56 X57 0.14066651709878 A56 X57 B58 0.14066651709878 B56 X57 A58 -0.10035154635500 X57 X58 Singlet state 3 energy: -761.32754038364669 Singlet state 3 weight: 0.33333333333333 -0.64935095138232 X56 X58 -0.40980323751054 A56 X57 B58 -0.40980323751054 B56 X57 A58 0.25725719472267 A56 B57 X58 0.25725719472267 B56 A57 X58 0.22991984652377 X57 X58 0.16278407229684 X56 A57 B58 0.16278407229684 X56 B57 A58 -0.06513817855058 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.45569465 2 singlet -761.38817390 0.06752075 1.83733279 674.80546397 3 singlet -761.32754038 0.12815427 3.48725449 355.53533912 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 16.5550 4.7989 1.8008 17.3303 2 16.6333 4.6450 2.3729 17.4320 3 19.8906 7.0574 2.3408 21.2349 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -3.0013 -1.5936 0.5966 3.4501 0.5358 1 -> 3 -1.6186 -0.4338 1.0439 1.9743 0.3330 2 -> 3 1.0839 0.4195 -0.6128 1.3139 0.0698 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5551 -0.5554 -0.5543 H 0.2115 0.2098 0.2133 C -0.3227 -0.3228 -0.3230 H 0.2420 0.2420 0.2419 H 0.1974 0.1972 0.1971 C 0.6008 0.5998 0.6725 N -0.7422 -0.7050 -0.7373 N -0.7006 -0.7020 -0.7028 C 0.7654 0.6848 0.7886 O -0.8958 -0.9022 -0.8514 C 0.0007 0.1318 0.2397 C -0.1766 -0.2697 -0.5829 H 0.2183 0.2193 0.2221 C -0.1031 -0.0307 0.1203 C -0.1222 -0.1695 -0.2614 H 0.2372 0.2367 0.2366 C -0.1981 -0.2314 -0.3186 H 0.2223 0.2223 0.2224 C -0.3136 -0.2975 -0.2421 H 0.2349 0.2349 0.2350 C -0.3379 -0.3123 -0.2691 H 0.2237 0.2237 0.2237 C 0.5798 0.5546 0.4796 O -0.9107 -0.9036 -0.8975 H 0.2218 0.2218 0.2218 H 0.2204 0.2211 0.2237 H 0.2021 0.2020 0.2021 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.2399 0.1340 -0.0375 0.2774 0.7595 1 -> 3 0.2147 0.0482 -0.1480 0.2652 0.3657 2 -> 3 -0.1197 -0.0496 0.0467 0.1377 0.2085 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.1785 -0.4158 0.2531 0.5185 -0.3315 1 -> 3 0.2673 -0.4912 0.1709 0.5848 0.0654 2 -> 3 -0.1162 0.2368 -0.1141 0.2874 -0.0525 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 2.1684 -0.9226 0.0395 4.8657 1.1201 -0.5866 5.5523 1 -> 3 5.2932 -3.4477 -1.9627 11.8126 2.1084 0.0584 13.7020 2 -> 3 -2.4028 1.7380 0.8779 -5.9063 -0.7900 0.1339 6.7151 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0510988185 1.62 2 0.0157220798 1.48 3 0.0084592943 1.33 4 0.0036452697 1.36 5 0.0019800547 1.31 6 0.0006962077 1.33 7 0.0003034927 1.16 8 0.0001083903 1.11 9 0.0000381487 1.04 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 66.71 sec ---------------------------- Energy calculation finished, energy: -7.613881739E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 74 Energy 4.0538E-06 Target: 1.0000E-06 converged? no Max step 2.7219E-03 Target: 1.8000E-03 converged? no RMS step 1.1336E-04 Target: 1.2000E-03 converged? yes Max grad 1.2830E-04 Target: 4.5000E-04 converged? yes RMS grad 5.3454E-06 Target: 3.0000E-04 converged? yes Predicted step length 2.6038E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 74 is 8.034e-04 DFTD Energy: -0.2240961 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 1.10e-03 <<< >>> Purifying P... IDMP = 1.48e-06 <<< >>> Purifying P... IDMP = 4.78e-12 <<< >>> Purifying P... IDMP = 1.11e-15 <<< 1 0.2827319189 -757.1744423172 -757.1744423172 0.85 ------------------------------------------------------------------------ FINAL ENERGY: -757.1744423172 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8289219116 DISPERSION CONTRIBUTION TO ENERGY: -0.2240960629 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.141071, -0.017845, 0.485716} ANGS QM DIPOLE MOMENT: {21.673393, 7.835727, 1.616794} (|D| = 23.103000) DEBYE MM DIPOLE MOMENT: {6.233421, 28.242489, -23.396863} (|D| = 37.200899) DEBYE TOT DIPOLE MOMENT: {27.906814, 36.078216, -21.780069} (|D| = 50.545023) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3904653371 -761.3904653371 0.0002340983 2.34 2 -761.3904657920 -0.0000004548 0.0000649045 1.82 3 -761.3904658387 -0.0000000467 0.0000323651 1.54 4 -761.3904658493 -0.0000000106 0.0000109234 1.58 5 -761.3904658510 -0.0000000018 0.0000055152 1.38 6 -761.3904658515 -0.0000000004 0.0000041414 1.32 7 -761.3904658517 -0.0000000002 0.0000030651 1.29 8 -761.3904658519 -0.0000000002 0.0000023655 1.22 9 -761.3904658520 -0.0000000001 0.0000017089 1.27 10 -761.3904658521 -0.0000000001 0.0000009489 1.56 Canonicalizing Orbitals... State Averaged Energy: -761.3904658518 Singlet state 1 energy: -761.45567648559575 Singlet state 1 weight: 0.33333333333333 0.97308563844535 X56 X57 -0.15191103250460 X56 X58 -0.11759015039116 X57 X58 -0.08696291742435 X56 A57 B58 -0.08696291742435 X56 B57 A58 -0.02306410819123 A56 X57 B58 -0.02306410819123 B56 X57 A58 Singlet state 2 energy: -761.38817785988772 Singlet state 2 weight: 0.33333333333333 0.63550091648614 X56 A57 B58 0.63550091648614 X56 B57 A58 0.23560974255734 X56 X58 0.18217377950549 A56 B57 X58 0.18217377950549 B56 A57 X58 0.14402446975432 X56 X57 0.14064417343056 A56 X57 B58 0.14064417343056 B56 X57 A58 -0.10042924223579 X57 X58 Singlet state 3 energy: -761.32754320995173 Singlet state 3 weight: 0.33333333333333 -0.64930050208636 X56 X58 -0.40975576638174 A56 X57 B58 -0.40975576638174 B56 X57 A58 0.25738797483188 A56 B57 X58 0.25738797483188 B56 A57 X58 0.22989920970901 X57 X58 0.16281106154666 X56 A57 B58 0.16281106154666 X56 B57 A58 -0.06514301573760 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.45567649 2 singlet -761.38817786 0.06749863 1.83673075 675.02664968 3 singlet -761.32754321 0.12813328 3.48668325 355.59358754 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 16.5596 4.8056 1.7938 17.3358 2 16.6334 4.6489 2.3667 17.4323 3 19.8936 7.0627 2.3347 21.2388 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -3.0012 -1.5937 0.5963 3.4500 0.5356 1 -> 3 -1.6190 -0.4343 1.0442 1.9749 0.3332 2 -> 3 1.0838 0.4195 -0.6128 1.3139 0.0698 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5551 -0.5554 -0.5543 H 0.2115 0.2098 0.2133 C -0.3227 -0.3228 -0.3230 H 0.2419 0.2419 0.2419 H 0.1974 0.1972 0.1971 C 0.6009 0.5999 0.6726 N -0.7422 -0.7051 -0.7373 N -0.7007 -0.7022 -0.7030 C 0.7654 0.6849 0.7886 O -0.8955 -0.9019 -0.8512 C 0.0007 0.1316 0.2397 C -0.1766 -0.2695 -0.5829 H 0.2183 0.2193 0.2221 C -0.1030 -0.0306 0.1204 C -0.1222 -0.1695 -0.2614 H 0.2372 0.2368 0.2367 C -0.1982 -0.2316 -0.3188 H 0.2222 0.2222 0.2223 C -0.3135 -0.2974 -0.2420 H 0.2349 0.2350 0.2350 C -0.3377 -0.3121 -0.2688 H 0.2238 0.2238 0.2238 C 0.5797 0.5546 0.4794 O -0.9110 -0.9038 -0.8978 H 0.2218 0.2219 0.2218 H 0.2204 0.2211 0.2237 H 0.2021 0.2020 0.2021 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.2398 0.1339 -0.0375 0.2773 0.7592 1 -> 3 0.2147 0.0483 -0.1480 0.2652 0.3658 2 -> 3 -0.1196 -0.0496 0.0467 0.1377 0.2084 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.1785 -0.4158 0.2531 0.5185 -0.3315 1 -> 3 0.2675 -0.4914 0.1710 0.5850 0.0654 2 -> 3 -0.1162 0.2369 -0.1141 0.2875 -0.0525 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 2.1701 -0.9238 0.0387 4.8663 1.1214 -0.5856 5.5539 1 -> 3 5.2955 -3.4494 -1.9637 11.8154 2.1099 0.0585 13.7060 2 -> 3 -2.4034 1.7390 0.8785 -5.9065 -0.7905 0.1336 6.7158 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0510857701 1.46 2 0.0157221705 1.39 3 0.0084604005 1.37 4 0.0036457964 1.30 5 0.0019802208 1.23 6 0.0006960356 1.20 7 0.0003034291 1.22 8 0.0001083556 1.07 9 0.0000381318 1.00 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 68.01 sec ---------------------------- Energy calculation finished, energy: -7.613881779E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 75 Energy 3.9583E-06 Target: 1.0000E-06 converged? no Max step 5.0502E-03 Target: 1.8000E-03 converged? no RMS step 1.9364E-04 Target: 1.2000E-03 converged? yes Max grad 1.6808E-04 Target: 4.5000E-04 converged? yes RMS grad 4.3694E-06 Target: 3.0000E-04 converged? yes Predicted step length 2.3168E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 75 is 6.526e-04 DFTD Energy: -0.2240969 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 1.22e-03 <<< >>> Purifying P... IDMP = 1.92e-06 <<< >>> Purifying P... IDMP = 7.75e-12 <<< >>> Purifying P... IDMP = 9.99e-16 <<< 1 0.2828653071 -757.1744367545 -757.1744367545 0.90 ------------------------------------------------------------------------ FINAL ENERGY: -757.1744367545 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8289163489 DISPERSION CONTRIBUTION TO ENERGY: -0.2240969361 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.141071, -0.017846, 0.485716} ANGS QM DIPOLE MOMENT: {21.671910, 7.838019, 1.614345} (|D| = 23.102215) DEBYE MM DIPOLE MOMENT: {6.235926, 28.244825, -23.391489} (|D| = 37.199714) DEBYE TOT DIPOLE MOMENT: {27.907836, 36.082844, -21.777145} (|D| = 50.547631) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3904557712 -761.3904557712 0.0001080653 2.96 2 -761.3904559655 -0.0000001943 0.0000338439 1.89 3 -761.3904559851 -0.0000000197 0.0000168919 1.76 4 -761.3904559887 -0.0000000036 0.0000080063 1.46 5 -761.3904559892 -0.0000000005 0.0000032344 1.48 6 -761.3904559892 0.0000000000 0.0000012232 1.39 7 -761.3904559892 0.0000000000 0.0000009648 1.19 Canonicalizing Orbitals... State Averaged Energy: -761.3904559893 Singlet state 1 energy: -761.45566035206753 Singlet state 1 weight: 0.33333333333333 0.97307729748759 X56 X57 -0.15189659622716 X56 X58 -0.11761006094231 X57 X58 -0.08700796851077 X56 A57 B58 -0.08700796851077 X56 B57 A58 -0.02306510948826 A56 X57 B58 -0.02306510948826 B56 X57 A58 Singlet state 2 energy: -761.38818017040364 Singlet state 2 weight: 0.33333333333333 0.63549222141340 X56 A57 B58 0.63549222141340 X56 B57 A58 0.23561689005425 X56 X58 0.18214320038998 A56 B57 X58 0.18214320038998 B56 A57 X58 0.14407261367709 X56 X57 0.14068733928184 A56 X57 B58 0.14068733928184 B56 X57 A58 -0.10044346863042 X57 X58 Singlet state 3 energy: -761.32752744545587 Singlet state 3 weight: 0.33333333333333 -0.64926224679850 X56 X58 -0.40971307105388 A56 X57 B58 -0.40971307105388 B56 X57 A58 0.25750261878689 A56 B57 X58 0.25750261878689 B56 A57 X58 0.22991102283026 X57 X58 0.16281063296373 X56 A57 B58 0.16281063296373 X56 B57 A58 -0.06511569320969 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.45566035 2 singlet -761.38818017 0.06748018 1.83622887 675.21115158 3 singlet -761.32752745 0.12813291 3.48667321 355.59461168 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 16.5563 4.8068 1.7916 17.3328 2 16.6328 4.6514 2.3642 17.4320 3 19.8934 7.0655 2.3323 21.2393 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -3.0009 -1.5937 0.5961 3.4497 0.5354 1 -> 3 -1.6191 -0.4345 1.0443 1.9750 0.3332 2 -> 3 1.0839 0.4196 -0.6129 1.3140 0.0698 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5551 -0.5553 -0.5542 H 0.2115 0.2098 0.2133 C -0.3227 -0.3228 -0.3230 H 0.2419 0.2419 0.2419 H 0.1974 0.1972 0.1971 C 0.6009 0.5999 0.6726 N -0.7422 -0.7051 -0.7373 N -0.7008 -0.7022 -0.7031 C 0.7654 0.6849 0.7886 O -0.8954 -0.9018 -0.8511 C 0.0006 0.1316 0.2396 C -0.1766 -0.2695 -0.5828 H 0.2183 0.2192 0.2220 C -0.1029 -0.0306 0.1204 C -0.1222 -0.1695 -0.2614 H 0.2372 0.2368 0.2367 C -0.1983 -0.2316 -0.3188 H 0.2222 0.2222 0.2223 C -0.3135 -0.2974 -0.2420 H 0.2349 0.2349 0.2350 C -0.3377 -0.3121 -0.2689 H 0.2239 0.2238 0.2239 C 0.5797 0.5545 0.4793 O -0.9109 -0.9038 -0.8978 H 0.2218 0.2219 0.2218 H 0.2204 0.2211 0.2237 H 0.2021 0.2020 0.2020 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.2398 0.1339 -0.0375 0.2772 0.7589 1 -> 3 0.2147 0.0483 -0.1480 0.2652 0.3659 2 -> 3 -0.1196 -0.0496 0.0467 0.1377 0.2084 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.1785 -0.4158 0.2530 0.5184 -0.3314 1 -> 3 0.2675 -0.4914 0.1710 0.5850 0.0654 2 -> 3 -0.1163 0.2369 -0.1141 0.2875 -0.0524 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 2.1699 -0.9237 0.0388 4.8647 1.1215 -0.5852 5.5523 1 -> 3 5.2954 -3.4494 -1.9638 11.8139 2.1103 0.0584 13.7048 2 -> 3 -2.4046 1.7397 0.8789 -5.9083 -0.7912 0.1336 6.7181 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0510778727 1.44 2 0.0157172588 1.39 3 0.0084585296 1.35 4 0.0036446697 1.38 5 0.0019795337 1.66 6 0.0006958649 1.27 7 0.0003033498 1.53 8 0.0001083418 1.34 9 0.0000381231 1.06 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 65.81 sec ---------------------------- Energy calculation finished, energy: -7.613881802E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 76 Energy 2.3105E-06 Target: 1.0000E-06 converged? no Max step 4.1074E-03 Target: 1.8000E-03 converged? no RMS step 1.7229E-04 Target: 1.2000E-03 converged? yes Max grad 2.1592E-04 Target: 4.5000E-04 converged? yes RMS grad 4.8572E-06 Target: 3.0000E-04 converged? yes Predicted step length 5.8369E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 76 is 1.575e-03 DFTD Energy: -0.2240854 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 1.66e-03 <<< >>> Purifying P... IDMP = 3.45e-06 <<< >>> Purifying P... IDMP = 2.29e-11 <<< >>> Purifying P... IDMP = 1.11e-15 <<< 1 0.2796301963 -757.1746948113 -757.1746948113 0.87 ------------------------------------------------------------------------ FINAL ENERGY: -757.1746948113 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8291744057 DISPERSION CONTRIBUTION TO ENERGY: -0.2240853903 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.141072, -0.017847, 0.485715} ANGS QM DIPOLE MOMENT: {21.673363, 7.844548, 1.615220} (|D| = 23.105855) DEBYE MM DIPOLE MOMENT: {6.237903, 28.248723, -23.380599} (|D| = 37.196158) DEBYE TOT DIPOLE MOMENT: {27.911266, 36.093271, -21.765379} (|D| = 50.551901) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3904291572 -761.3904291572 0.0003206637 2.49 2 -761.3904309215 -0.0000017643 0.0001177218 1.77 3 -761.3904311062 -0.0000001847 0.0000535139 1.60 4 -761.3904311528 -0.0000000467 0.0000215823 1.57 5 -761.3904311610 -0.0000000081 0.0000148925 1.48 6 -761.3904311645 -0.0000000035 0.0000125697 1.41 7 -761.3904311663 -0.0000000019 0.0000094347 1.50 8 -761.3904311675 -0.0000000012 0.0000068989 1.38 9 -761.3904311683 -0.0000000007 0.0000043385 1.36 10 -761.3904311686 -0.0000000003 0.0000022023 1.39 11 -761.3904311686 -0.0000000001 0.0000010877 1.52 12 -761.3904311687 -0.0000000001 0.0000005685 1.14 Canonicalizing Orbitals... State Averaged Energy: -761.3904311686 Singlet state 1 energy: -761.45561521897935 Singlet state 1 weight: 0.33333333333333 0.97306235479760 X56 X57 -0.15183073742017 X56 X58 -0.11767700203815 X57 X58 -0.08709144534271 X56 A57 B58 -0.08709144534271 X56 B57 A58 -0.02310398176119 A56 X57 B58 -0.02310398176119 B56 X57 A58 Singlet state 2 energy: -761.38819008559369 Singlet state 2 weight: 0.33333333333333 0.63547127373149 X56 A57 B58 0.63547127373149 X56 B57 A58 0.23563322372342 X56 X58 0.18204691872355 A56 B57 X58 0.18204691872355 B56 A57 X58 0.14414560988460 X56 X57 0.14083631904035 A56 X57 B58 0.14083631904035 B56 X57 A58 -0.10049700889931 X57 X58 Singlet state 3 energy: -761.32748820134509 Singlet state 3 weight: 0.33333333333333 -0.64906096175347 X56 X58 -0.40965865018884 A56 X57 B58 -0.40965865018884 B56 X57 A58 0.25783772903487 A56 B57 X58 0.25783772903487 B56 A57 X58 0.22992037055941 X57 X58 0.16282229659354 X56 A57 B58 0.16282229659354 X56 B57 A58 -0.06506367816762 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.45561522 2 singlet -761.38819009 0.06742513 1.83473093 675.76241799 3 singlet -761.32748820 0.12812702 3.48651297 355.61095553 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 16.5529 4.8099 1.7919 17.3305 2 16.6396 4.6596 2.3639 17.4406 3 19.8941 7.0695 2.3312 21.2412 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -3.0005 -1.5942 0.5961 3.4496 0.5349 1 -> 3 -1.6199 -0.4353 1.0450 1.9763 0.3336 2 -> 3 1.0835 0.4193 -0.6136 1.3139 0.0699 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5550 -0.5553 -0.5542 H 0.2114 0.2098 0.2132 C -0.3228 -0.3228 -0.3231 H 0.2421 0.2421 0.2421 H 0.1975 0.1972 0.1971 C 0.6009 0.6000 0.6726 N -0.7423 -0.7052 -0.7374 N -0.7007 -0.7021 -0.7029 C 0.7654 0.6850 0.7888 O -0.8962 -0.9025 -0.8517 C 0.0005 0.1318 0.2395 C -0.1762 -0.2695 -0.5823 H 0.2183 0.2192 0.2220 C -0.1026 -0.0304 0.1205 C -0.1222 -0.1695 -0.2614 H 0.2373 0.2368 0.2367 C -0.1985 -0.2319 -0.3193 H 0.2221 0.2221 0.2222 C -0.3132 -0.2972 -0.2419 H 0.2350 0.2350 0.2350 C -0.3375 -0.3119 -0.2684 H 0.2240 0.2239 0.2240 C 0.5796 0.5544 0.4792 O -0.9113 -0.9042 -0.8980 H 0.2218 0.2219 0.2218 H 0.2205 0.2211 0.2237 H 0.2021 0.2020 0.2020 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.2395 0.1338 -0.0374 0.2769 0.7581 1 -> 3 0.2147 0.0484 -0.1480 0.2653 0.3661 2 -> 3 -0.1196 -0.0496 0.0468 0.1377 0.2082 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.1785 -0.4155 0.2530 0.5182 -0.3313 1 -> 3 0.2681 -0.4919 0.1713 0.5859 0.0655 2 -> 3 -0.1165 0.2371 -0.1142 0.2878 -0.0523 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 2.1718 -0.9214 0.0403 4.8648 1.1228 -0.5861 5.5532 1 -> 3 5.3009 -3.4529 -1.9664 11.8207 2.1141 0.0578 13.7146 2 -> 3 -2.4075 1.7430 0.8810 -5.9136 -0.7927 0.1332 6.7251 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0510789816 1.55 2 0.0157145736 1.39 3 0.0084559116 1.32 4 0.0036431538 1.27 5 0.0019784153 1.23 6 0.0006955820 1.19 7 0.0003031018 1.22 8 0.0001083495 1.12 9 0.0000381741 1.34 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 71.19 sec ---------------------------- Energy calculation finished, energy: -7.613881901E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 77 Energy 9.9152E-06 Target: 1.0000E-06 converged? no Max step 1.0118E-02 Target: 1.8000E-03 converged? no RMS step 4.3407E-04 Target: 1.2000E-03 converged? yes Max grad 5.5887E-04 Target: 4.5000E-04 converged? no RMS grad 1.0778E-05 Target: 3.0000E-04 converged? yes Predicted step length 2.6954E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 77 is 7.625e-04 DFTD Energy: -0.2240890 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 1.71e-03 <<< >>> Purifying P... IDMP = 3.98e-06 <<< >>> Purifying P... IDMP = 3.08e-11 <<< >>> Purifying P... IDMP = 9.99e-16 <<< 1 0.2810885508 -757.1745530264 -757.1745530264 0.84 ------------------------------------------------------------------------ FINAL ENERGY: -757.1745530264 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8290326208 DISPERSION CONTRIBUTION TO ENERGY: -0.2240889526 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.141072, -0.017848, 0.485715} ANGS QM DIPOLE MOMENT: {21.667993, 7.843634, 1.610943} (|D| = 23.100209) DEBYE MM DIPOLE MOMENT: {6.239724, 28.249144, -23.376498} (|D| = 37.194206) DEBYE TOT DIPOLE MOMENT: {27.907718, 36.092778, -21.765555} (|D| = 50.549666) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3904120485 -761.3904120485 0.0003476756 2.44 2 -761.3904129476 -0.0000008991 0.0001308341 1.68 3 -761.3904130444 -0.0000000968 0.0000496135 1.68 4 -761.3904130703 -0.0000000258 0.0000191066 1.56 5 -761.3904130774 -0.0000000071 0.0000151903 1.55 6 -761.3904130807 -0.0000000034 0.0000126028 1.43 7 -761.3904130829 -0.0000000022 0.0000089727 1.41 8 -761.3904130841 -0.0000000012 0.0000061783 1.35 9 -761.3904130846 -0.0000000005 0.0000037233 1.33 10 -761.3904130849 -0.0000000003 0.0000019320 1.28 11 -761.3904130850 -0.0000000000 0.0000010406 1.21 12 -761.3904130849 0.0000000001 0.0000004978 1.18 Canonicalizing Orbitals... State Averaged Energy: -761.3904130853 Singlet state 1 energy: -761.45559462931169 Singlet state 1 weight: 0.33333333333333 0.97305273145468 X56 X57 -0.15180104887525 X56 X58 -0.11770570380058 X57 X58 -0.08715486903509 X56 A57 B58 -0.08715486903509 X56 B57 A58 -0.02309050488249 A56 X57 B58 -0.02309050488249 B56 X57 A58 Singlet state 2 energy: -761.38818576699623 Singlet state 2 weight: 0.33333333333333 0.63547238422069 X56 A57 B58 0.63547238422069 X56 B57 A58 0.23557631631650 X56 X58 0.18204241576291 A56 B57 X58 0.18204241576291 B56 A57 X58 0.14420650409586 X56 X57 0.14086256725494 A56 X57 B58 0.14086256725494 B56 X57 A58 -0.10047175310527 X57 X58 Singlet state 3 energy: -761.32745885960344 Singlet state 3 weight: 0.33333333333333 -0.64908132900849 X56 X58 -0.40959454761855 A56 X57 B58 -0.40959454761855 B56 X57 A58 0.25792841051384 A56 B57 X58 0.25792841051384 B56 A57 X58 0.22997208651552 X57 X58 0.16277245136168 X56 A57 B58 0.16277245136168 X56 B57 A58 -0.06501545303708 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.45559463 2 singlet -761.38818577 0.06740886 1.83428817 675.92553271 3 singlet -761.32745886 0.12813577 3.48675112 355.58666619 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 16.5442 4.8077 1.7890 17.3213 2 16.6341 4.6589 2.3598 17.4347 3 19.8913 7.0715 2.3289 21.2390 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -2.9996 -1.5937 0.5958 3.4485 0.5344 1 -> 3 -1.6192 -0.4351 1.0450 1.9757 0.3334 2 -> 3 1.0838 0.4196 -0.6136 1.3142 0.0699 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5550 -0.5553 -0.5542 H 0.2114 0.2097 0.2132 C -0.3227 -0.3228 -0.3230 H 0.2420 0.2420 0.2420 H 0.1974 0.1972 0.1971 C 0.6009 0.6001 0.6727 N -0.7423 -0.7052 -0.7373 N -0.7009 -0.7023 -0.7031 C 0.7654 0.6851 0.7888 O -0.8957 -0.9020 -0.8512 C 0.0003 0.1316 0.2394 C -0.1761 -0.2694 -0.5823 H 0.2181 0.2191 0.2219 C -0.1028 -0.0306 0.1203 C -0.1222 -0.1695 -0.2613 H 0.2373 0.2368 0.2367 C -0.1983 -0.2317 -0.3189 H 0.2221 0.2221 0.2222 C -0.3134 -0.2974 -0.2419 H 0.2349 0.2349 0.2350 C -0.3375 -0.3120 -0.2689 H 0.2239 0.2238 0.2239 C 0.5796 0.5544 0.4792 O -0.9108 -0.9037 -0.8977 H 0.2218 0.2218 0.2218 H 0.2205 0.2211 0.2237 H 0.2020 0.2019 0.2020 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.2394 0.1338 -0.0374 0.2768 0.7578 1 -> 3 0.2147 0.0484 -0.1481 0.2652 0.3660 2 -> 3 -0.1196 -0.0496 0.0468 0.1377 0.2082 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.1785 -0.4155 0.2529 0.5181 -0.3312 1 -> 3 0.2679 -0.4916 0.1712 0.5854 0.0654 2 -> 3 -0.1165 0.2371 -0.1142 0.2878 -0.0523 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 2.1692 -0.9216 0.0405 4.8598 1.1214 -0.5841 5.5473 1 -> 3 5.2959 -3.4503 -1.9648 11.8099 2.1124 0.0569 13.7022 2 -> 3 -2.4088 1.7425 0.8808 -5.9143 -0.7939 0.1337 6.7262 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0510603008 1.44 2 0.0157035438 1.58 3 0.0084534891 1.39 4 0.0036419264 1.40 5 0.0019776141 1.31 6 0.0006954920 1.20 7 0.0003030564 1.32 8 0.0001083172 1.10 9 0.0000381185 1.01 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 71.15 sec ---------------------------- Energy calculation finished, energy: -7.613881858E+02 Converting Cartesians to HDLC Testing convergence in cycle 78 Energy 4.3186E-06 Target: 1.0000E-06 converged? no Max step 4.5927E-03 Target: 1.8000E-03 converged? no RMS step 2.0045E-04 Target: 1.2000E-03 converged? yes Max grad 1.0909E-04 Target: 4.5000E-04 converged? yes RMS grad 4.5366E-06 Target: 3.0000E-04 converged? yes Predicted step length 1.1258E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 78 is 3.200e-04 DFTD Energy: -0.2240894 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 1.76e-03 <<< >>> Purifying P... IDMP = 4.22e-06 <<< >>> Purifying P... IDMP = 3.46e-11 <<< >>> Purifying P... IDMP = 1.11e-15 <<< 1 0.2810736178 -757.1745634876 -757.1745634876 1.01 ------------------------------------------------------------------------ FINAL ENERGY: -757.1745634876 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8290430820 DISPERSION CONTRIBUTION TO ENERGY: -0.2240894178 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.141072, -0.017848, 0.485715} ANGS QM DIPOLE MOMENT: {21.666988, 7.842535, 1.610744} (|D| = 23.098879) DEBYE MM DIPOLE MOMENT: {6.239223, 28.246814, -23.377217} (|D| = 37.192804) DEBYE TOT DIPOLE MOMENT: {27.906211, 36.089349, -21.766473} (|D| = 50.546781) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3904116417 -761.3904116417 0.0001167632 2.44 2 -761.3904117731 -0.0000001314 0.0000333477 1.62 3 -761.3904117870 -0.0000000139 0.0000164424 1.58 4 -761.3904117900 -0.0000000029 0.0000055702 1.44 5 -761.3904117906 -0.0000000006 0.0000036726 1.36 6 -761.3904117907 -0.0000000001 0.0000031589 1.32 7 -761.3904117908 -0.0000000001 0.0000023229 1.48 8 -761.3904117909 -0.0000000001 0.0000016798 1.31 9 -761.3904117909 -0.0000000000 0.0000011149 1.18 10 -761.3904117909 0.0000000000 0.0000006010 1.11 Canonicalizing Orbitals... State Averaged Energy: -761.3904117911 Singlet state 1 energy: -761.45559010587272 Singlet state 1 weight: 0.33333333333333 0.97304829820785 X56 X57 -0.15179792551974 X56 X58 -0.11771743319642 X57 X58 -0.08717378652858 X56 A57 B58 -0.08717378652858 X56 B57 A58 -0.02309319469726 A56 X57 B58 -0.02309319469726 B56 X57 A58 Singlet state 2 energy: -761.38818916149819 Singlet state 2 weight: 0.33333333333333 0.63547360446994 X56 A57 B58 0.63547360446994 X56 B57 A58 0.23557277840975 X56 X58 0.18204047803742 A56 B57 X58 0.18204047803742 B56 A57 X58 0.14423055354958 X56 X57 0.14084928341190 A56 X57 B58 0.14084928341190 B56 X57 A58 -0.10047435979187 X57 X58 Singlet state 3 energy: -761.32745610595612 Singlet state 3 weight: 0.33333333333333 -0.64907058489504 X56 X58 -0.40958270055019 A56 X57 B58 -0.40958270055019 B56 X57 A58 0.25797412306116 A56 B57 X58 0.25797412306116 B56 A57 X58 0.22998153442332 X57 X58 0.16274630459961 X56 A57 B58 0.16274630459961 X56 B57 A58 -0.06500674432961 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.45559011 2 singlet -761.38818916 0.06740094 1.83407271 676.00493721 3 singlet -761.32745611 0.12813400 3.48670296 355.59157756 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 16.5428 4.8066 1.7891 17.3196 2 16.6330 4.6579 2.3597 17.4333 3 19.8905 7.0711 2.3292 21.2381 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -2.9993 -1.5937 0.5958 3.4482 0.5343 1 -> 3 -1.6190 -0.4350 1.0451 1.9756 0.3334 2 -> 3 1.0838 0.4196 -0.6137 1.3143 0.0699 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5550 -0.5553 -0.5542 H 0.2114 0.2097 0.2132 C -0.3227 -0.3228 -0.3230 H 0.2420 0.2420 0.2420 H 0.1974 0.1972 0.1971 C 0.6009 0.6001 0.6727 N -0.7423 -0.7052 -0.7373 N -0.7009 -0.7023 -0.7031 C 0.7654 0.6851 0.7887 O -0.8956 -0.9019 -0.8511 C 0.0002 0.1315 0.2394 C -0.1760 -0.2693 -0.5823 H 0.2181 0.2190 0.2219 C -0.1029 -0.0307 0.1202 C -0.1221 -0.1695 -0.2613 H 0.2373 0.2368 0.2367 C -0.1982 -0.2316 -0.3188 H 0.2221 0.2222 0.2222 C -0.3135 -0.2975 -0.2420 H 0.2349 0.2349 0.2350 C -0.3376 -0.3121 -0.2690 H 0.2238 0.2238 0.2238 C 0.5796 0.5544 0.4793 O -0.9106 -0.9036 -0.8976 H 0.2218 0.2218 0.2218 H 0.2205 0.2211 0.2237 H 0.2020 0.2019 0.2020 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.2394 0.1338 -0.0374 0.2768 0.7576 1 -> 3 0.2147 0.0484 -0.1481 0.2652 0.3660 2 -> 3 -0.1196 -0.0496 0.0468 0.1377 0.2082 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.1785 -0.4156 0.2529 0.5182 -0.3312 1 -> 3 0.2679 -0.4915 0.1711 0.5853 0.0654 2 -> 3 -0.1165 0.2371 -0.1142 0.2878 -0.0523 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 2.1683 -0.9215 0.0407 4.8581 1.1208 -0.5835 5.5453 1 -> 3 5.2946 -3.4498 -1.9646 11.8068 2.1121 0.0563 13.6989 2 -> 3 -2.4088 1.7424 0.8808 -5.9139 -0.7941 0.1339 6.7259 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0510589749 1.56 2 0.0157037808 1.39 3 0.0084546148 1.39 4 0.0036425442 1.49 5 0.0019778534 1.25 6 0.0006956040 1.19 7 0.0003030909 1.12 8 0.0001083305 1.12 9 0.0000381111 1.16 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 67.47 sec ---------------------------- Energy calculation finished, energy: -7.613881892E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 79 Energy 3.3945E-06 Target: 1.0000E-06 converged? no Max step 1.5728E-03 Target: 1.8000E-03 converged? yes RMS step 8.3723E-05 Target: 1.2000E-03 converged? yes Max grad 9.7960E-05 Target: 4.5000E-04 converged? yes RMS grad 3.8313E-06 Target: 3.0000E-04 converged? yes Predicted step length 2.2943E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 79 is 6.458e-04 **** resetting density **** DFTD Energy: -0.2240867 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 1.05e-14 <<< 1 0.2803397523 -757.1732057877 -757.1732057877 0.86 ------------------------------------------------------------------------ FINAL ENERGY: -757.1732057877 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8276853821 DISPERSION CONTRIBUTION TO ENERGY: -0.2240866579 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.141072, -0.017847, 0.485715} ANGS QM DIPOLE MOMENT: {21.684790, 7.855324, 1.605605} (|D| = 23.119563) DEBYE MM DIPOLE MOMENT: {6.238903, 28.241052, -23.378769} (|D| = 37.189350) DEBYE TOT DIPOLE MOMENT: {27.923693, 36.096376, -21.773165} (|D| = 50.564332) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3904077337 -761.3904077337 0.0001209515 2.41 2 -761.3904080429 -0.0000003093 0.0000383555 1.83 3 -761.3904080759 -0.0000000330 0.0000195823 1.85 4 -761.3904080819 -0.0000000060 0.0000083699 1.46 5 -761.3904080827 -0.0000000008 0.0000034498 1.61 6 -761.3904080829 -0.0000000001 0.0000018358 1.37 7 -761.3904080829 -0.0000000001 0.0000010385 1.25 8 -761.3904080830 -0.0000000001 0.0000006390 1.18 Canonicalizing Orbitals... State Averaged Energy: -761.3904080830 Singlet state 1 energy: -761.45557832193060 Singlet state 1 weight: 0.33333333333333 0.97303603497519 X56 X57 -0.15178698532583 X56 X58 -0.11774494821169 X57 X58 -0.08722999057091 X56 A57 B58 -0.08722999057091 X56 B57 A58 -0.02310533110087 A56 X57 B58 -0.02310533110087 B56 X57 A58 Singlet state 2 energy: -761.38819810910593 Singlet state 2 weight: 0.33333333333333 0.63546862425408 X56 A57 B58 0.63546862425408 X56 B57 A58 0.23558621013465 X56 X58 0.18201637252512 A56 B57 X58 0.18201637252512 B56 A57 X58 0.14430283529893 X56 X57 0.14084627958968 A56 X57 B58 0.14084627958968 B56 X57 A58 -0.10049783984448 X57 X58 Singlet state 3 energy: -761.32744781800818 Singlet state 3 weight: 0.33333333333333 -0.64899511526978 X56 X58 -0.40956468934594 A56 X57 B58 -0.40956468934594 B56 X57 A58 0.25811898780296 A56 B57 X58 0.25811898780296 B56 A57 X58 0.22999534487650 X57 X58 0.16270852108388 X56 A57 B58 0.16270852108388 X56 B57 A58 -0.06497740205321 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.45557832 2 singlet -761.38819811 0.06738021 1.83350858 676.21293047 3 singlet -761.32744782 0.12813050 3.48660783 355.60127975 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 16.5417 4.8056 1.7889 17.3183 2 16.6330 4.6574 2.3591 17.4332 3 19.8901 7.0707 2.3287 21.2376 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -2.9988 -1.5936 0.5958 3.4478 0.5340 1 -> 3 -1.6190 -0.4352 1.0454 1.9757 0.3334 2 -> 3 1.0837 0.4196 -0.6139 1.3143 0.0700 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5550 -0.5553 -0.5542 H 0.2114 0.2097 0.2132 C -0.3227 -0.3228 -0.3230 H 0.2420 0.2420 0.2420 H 0.1974 0.1972 0.1971 C 0.6009 0.6001 0.6727 N -0.7422 -0.7052 -0.7373 N -0.7008 -0.7023 -0.7031 C 0.7653 0.6851 0.7887 O -0.8955 -0.9018 -0.8511 C 0.0001 0.1314 0.2393 C -0.1759 -0.2692 -0.5822 H 0.2181 0.2190 0.2218 C -0.1030 -0.0309 0.1201 C -0.1221 -0.1694 -0.2612 H 0.2372 0.2368 0.2367 C -0.1981 -0.2315 -0.3186 H 0.2221 0.2222 0.2222 C -0.3135 -0.2975 -0.2420 H 0.2349 0.2349 0.2350 C -0.3376 -0.3121 -0.2691 H 0.2237 0.2237 0.2238 C 0.5797 0.5545 0.4794 O -0.9106 -0.9035 -0.8976 H 0.2218 0.2218 0.2218 H 0.2205 0.2211 0.2237 H 0.2020 0.2019 0.2020 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.2393 0.1337 -0.0374 0.2767 0.7573 1 -> 3 0.2147 0.0484 -0.1481 0.2653 0.3661 2 -> 3 -0.1196 -0.0496 0.0468 0.1377 0.2081 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.1785 -0.4156 0.2529 0.5182 -0.3313 1 -> 3 0.2680 -0.4915 0.1711 0.5854 0.0655 2 -> 3 -0.1166 0.2372 -0.1142 0.2879 -0.0522 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 2.1677 -0.9207 0.0414 4.8561 1.1204 -0.5829 5.5430 1 -> 3 5.2940 -3.4498 -1.9648 11.8045 2.1126 0.0552 13.6967 2 -> 3 -2.4092 1.7429 0.8810 -5.9139 -0.7946 0.1341 6.7262 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0510538702 1.49 2 0.0157019248 1.39 3 0.0084553211 1.32 4 0.0036426137 1.28 5 0.0019776153 1.22 6 0.0006955469 1.19 7 0.0003030197 1.12 8 0.0001083099 1.07 9 0.0000380872 1.00 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 64.98 sec ---------------------------- Energy calculation finished, energy: -7.613881981E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 80 Energy 8.9476E-06 Target: 1.0000E-06 converged? no Max step 3.6532E-03 Target: 1.8000E-03 converged? no RMS step 1.7062E-04 Target: 1.2000E-03 converged? yes Max grad 1.3059E-04 Target: 4.5000E-04 converged? yes RMS grad 4.4747E-06 Target: 3.0000E-04 converged? yes Predicted step length 4.1231E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 80 is 1.112e-03 DFTD Energy: -0.2241000 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 5.07e-04 <<< >>> Purifying P... IDMP = 2.93e-07 <<< >>> Purifying P... IDMP = 2.33e-15 <<< 1 0.2785284329 -757.1734747395 -757.1734747395 0.90 ------------------------------------------------------------------------ FINAL ENERGY: -757.1734747395 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8279543339 DISPERSION CONTRIBUTION TO ENERGY: -0.2240999602 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.141072, -0.017848, 0.485716} ANGS QM DIPOLE MOMENT: {21.687418, 7.857261, 1.605234} (|D| = 23.122661) DEBYE MM DIPOLE MOMENT: {6.244455, 28.234936, -23.379341} (|D| = 37.185998) DEBYE TOT DIPOLE MOMENT: {27.931873, 36.092197, -21.774107} (|D| = 50.566273) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3903837017 -761.3903837017 0.0002126960 2.59 2 -761.3903846634 -0.0000009617 0.0001046343 1.72 3 -761.3903847633 -0.0000000999 0.0000372295 1.72 4 -761.3903847837 -0.0000000204 0.0000227319 1.60 5 -761.3903847865 -0.0000000028 0.0000070737 1.61 6 -761.3903847873 -0.0000000008 0.0000040178 1.67 7 -761.3903847875 -0.0000000002 0.0000019834 1.46 8 -761.3903847875 -0.0000000000 0.0000013031 1.28 9 -761.3903847875 -0.0000000000 0.0000009879 1.22 Canonicalizing Orbitals... State Averaged Energy: -761.3903847877 Singlet state 1 energy: -761.45552700519670 Singlet state 1 weight: 0.33333333333333 0.97301297168829 X56 X57 -0.15184800151310 X56 X58 -0.11776422626185 X57 X58 -0.08729161174799 X56 A57 B58 -0.08729161174799 X56 B57 A58 -0.02311191915664 A56 X57 B58 -0.02311191915664 B56 X57 A58 Singlet state 2 energy: -761.38819338213420 Singlet state 2 weight: 0.33333333333333 0.63544949346850 X56 A57 B58 0.63544949346850 X56 B57 A58 0.23584124114514 X56 X58 0.18190029357456 A56 B57 X58 0.18190029357456 B56 A57 X58 0.14442745175440 X56 X57 0.14075183219895 A56 X57 B58 0.14075183219895 B56 X57 A58 -0.10064746651737 X57 X58 Singlet state 3 energy: -761.32743397586239 Singlet state 3 weight: 0.33333333333333 -0.64879485614872 X56 X58 -0.40952100181649 A56 X57 B58 -0.40952100181649 B56 X57 A58 0.25848980904462 A56 B57 X58 0.25848980904462 B56 A57 X58 0.22989678018751 X57 X58 0.16270120078278 X56 A57 B58 0.16270120078278 X56 B57 A58 -0.06496521380442 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.45552701 2 singlet -761.38819338 0.06733362 1.83224080 676.68081855 3 singlet -761.32743398 0.12809303 3.48558810 355.70531361 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 16.5467 4.8089 1.7877 17.3239 2 16.6341 4.6581 2.3595 17.4344 3 19.8937 7.0734 2.3289 21.2418 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -2.9986 -1.5937 0.5957 3.4477 0.5336 1 -> 3 -1.6197 -0.4357 1.0460 1.9767 0.3337 2 -> 3 1.0837 0.4198 -0.6141 1.3144 0.0700 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5552 -0.5554 -0.5543 H 0.2114 0.2098 0.2132 C -0.3227 -0.3228 -0.3230 H 0.2420 0.2420 0.2420 H 0.1974 0.1972 0.1971 C 0.6009 0.6001 0.6727 N -0.7424 -0.7053 -0.7375 N -0.7007 -0.7021 -0.7030 C 0.7653 0.6850 0.7887 O -0.8956 -0.9020 -0.8512 C 0.0002 0.1314 0.2393 C -0.1757 -0.2689 -0.5820 H 0.2181 0.2189 0.2218 C -0.1030 -0.0309 0.1201 C -0.1221 -0.1694 -0.2613 H 0.2372 0.2367 0.2366 C -0.1981 -0.2314 -0.3186 H 0.2221 0.2222 0.2222 C -0.3135 -0.2975 -0.2420 H 0.2349 0.2350 0.2350 C -0.3376 -0.3121 -0.2691 H 0.2237 0.2237 0.2238 C 0.5797 0.5546 0.4794 O -0.9108 -0.9037 -0.8977 H 0.2219 0.2219 0.2219 H 0.2205 0.2212 0.2238 H 0.2020 0.2019 0.2020 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.2391 0.1336 -0.0374 0.2764 0.7566 1 -> 3 0.2147 0.0485 -0.1482 0.2653 0.3663 2 -> 3 -0.1196 -0.0496 0.0469 0.1377 0.2080 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.1783 -0.4155 0.2528 0.5180 -0.3316 1 -> 3 0.2682 -0.4915 0.1712 0.5856 0.0656 2 -> 3 -0.1166 0.2372 -0.1142 0.2879 -0.0522 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 2.1658 -0.9213 0.0418 4.8507 1.1191 -0.5828 5.5373 1 -> 3 5.2947 -3.4520 -1.9656 11.8059 2.1137 0.0548 13.6990 2 -> 3 -2.4094 1.7436 0.8812 -5.9135 -0.7950 0.1342 6.7262 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0510710115 1.53 2 0.0157147785 1.39 3 0.0084566224 1.35 4 0.0036443249 1.38 5 0.0019791075 1.28 6 0.0006963083 1.22 7 0.0003033670 1.16 8 0.0001084825 1.11 9 0.0000381546 1.21 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 68.46 sec ---------------------------- Energy calculation finished, energy: -7.613881934E+02 Converting Cartesians to HDLC Testing convergence in cycle 81 Energy 4.7270E-06 Target: 1.0000E-06 converged? no Max step 6.8044E-03 Target: 1.8000E-03 converged? no RMS step 3.0662E-04 Target: 1.2000E-03 converged? yes Max grad 3.0213E-04 Target: 4.5000E-04 converged? yes RMS grad 8.4258E-06 Target: 3.0000E-04 converged? yes Predicted step length 3.3668E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 81 is 9.519e-04 DFTD Energy: -0.2240869 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 5.84e-04 <<< >>> Purifying P... IDMP = 4.36e-07 <<< >>> Purifying P... IDMP = 4.33e-15 <<< 1 0.2779956605 -757.1733024897 -757.1733024897 0.99 ------------------------------------------------------------------------ FINAL ENERGY: -757.1733024897 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8277820841 DISPERSION CONTRIBUTION TO ENERGY: -0.2240869075 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.141072, -0.017848, 0.485716} ANGS QM DIPOLE MOMENT: {21.684726, 7.856780, 1.603693} (|D| = 23.119865) DEBYE MM DIPOLE MOMENT: {6.245775, 28.228499, -23.379600} (|D| = 37.181495) DEBYE TOT DIPOLE MOMENT: {27.930501, 36.085279, -21.775907} (|D| = 50.561353) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3903647232 -761.3903647232 0.0001751110 2.43 2 -761.3903653284 -0.0000006052 0.0000721200 1.86 3 -761.3903653919 -0.0000000635 0.0000266179 1.60 4 -761.3903654052 -0.0000000133 0.0000194085 1.75 5 -761.3903654075 -0.0000000023 0.0000069852 2.08 6 -761.3903654083 -0.0000000007 0.0000050085 1.76 7 -761.3903654086 -0.0000000004 0.0000026513 1.57 8 -761.3903654089 -0.0000000002 0.0000021105 1.62 9 -761.3903654090 -0.0000000001 0.0000015243 1.24 10 -761.3903654091 -0.0000000001 0.0000010139 1.23 11 -761.3903654092 -0.0000000001 0.0000006180 1.21 Canonicalizing Orbitals... State Averaged Energy: -761.3903654089 Singlet state 1 energy: -761.45550092957978 Singlet state 1 weight: 0.33333333333333 0.97299217767925 X56 X57 -0.15178688802289 X56 X58 -0.11782066349506 X57 X58 -0.08741492032980 X56 A57 B58 -0.08741492032980 X56 B57 A58 -0.02313800657510 A56 X57 B58 -0.02313800657510 B56 X57 A58 Singlet state 2 energy: -761.38819938965912 Singlet state 2 weight: 0.33333333333333 0.63543454734748 X56 A57 B58 0.63543454734748 X56 B57 A58 0.23578636207093 X56 X58 0.18186367665403 A56 B57 X58 0.18186367665403 B56 A57 X58 0.14456193713585 X56 X57 0.14084075562229 A56 X57 B58 0.14084075562229 B56 X57 A58 -0.10065524927565 X57 X58 Singlet state 3 energy: -761.32739590743381 Singlet state 3 weight: 0.33333333333333 -0.64865117189106 X56 X58 -0.40949407972425 A56 X57 B58 -0.40949407972425 B56 X57 A58 0.25872334384063 A56 B57 X58 0.25872334384063 B56 A57 X58 0.22996258566368 X57 X58 0.16265397491354 X56 A57 B58 0.16265397491354 X56 B57 A58 -0.06488370623131 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.45550093 2 singlet -761.38819939 0.06730154 1.83136778 677.00339730 3 singlet -761.32739591 0.12810502 3.48591444 355.67201353 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 16.5417 4.8074 1.7863 17.3185 2 16.6353 4.6601 2.3566 17.4357 3 19.8921 7.0737 2.3255 21.2401 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -2.9978 -1.5936 0.5957 3.4469 0.5331 1 -> 3 -1.6198 -0.4359 1.0463 1.9770 0.3338 2 -> 3 1.0832 0.4195 -0.6144 1.3141 0.0700 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5551 -0.5554 -0.5543 H 0.2114 0.2097 0.2132 C -0.3227 -0.3227 -0.3230 H 0.2420 0.2420 0.2420 H 0.1974 0.1972 0.1971 C 0.6009 0.6002 0.6727 N -0.7422 -0.7052 -0.7373 N -0.7007 -0.7022 -0.7030 C 0.7651 0.6849 0.7886 O -0.8955 -0.9018 -0.8510 C -0.0001 0.1313 0.2391 C -0.1755 -0.2689 -0.5818 H 0.2180 0.2189 0.2218 C -0.1031 -0.0310 0.1200 C -0.1220 -0.1693 -0.2612 H 0.2371 0.2367 0.2366 C -0.1980 -0.2313 -0.3185 H 0.2221 0.2222 0.2222 C -0.3135 -0.2975 -0.2421 H 0.2349 0.2350 0.2350 C -0.3376 -0.3122 -0.2691 H 0.2238 0.2237 0.2238 C 0.5798 0.5546 0.4795 O -0.9108 -0.9038 -0.8978 H 0.2218 0.2219 0.2218 H 0.2205 0.2212 0.2238 H 0.2020 0.2019 0.2020 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.2389 0.1336 -0.0373 0.2763 0.7560 1 -> 3 0.2147 0.0485 -0.1482 0.2654 0.3664 2 -> 3 -0.1196 -0.0496 0.0469 0.1377 0.2079 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.1783 -0.4154 0.2527 0.5179 -0.3319 1 -> 3 0.2685 -0.4917 0.1713 0.5858 0.0657 2 -> 3 -0.1167 0.2373 -0.1142 0.2881 -0.0521 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 2.1661 -0.9189 0.0429 4.8497 1.1193 -0.5819 5.5361 1 -> 3 5.2949 -3.4520 -1.9659 11.8045 2.1147 0.0535 13.6981 2 -> 3 -2.4109 1.7449 0.8820 -5.9157 -0.7960 0.1339 6.7292 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0510446809 1.47 2 0.0156984306 1.44 3 0.0084532691 1.36 4 0.0036418100 1.32 5 0.0019770142 1.47 6 0.0006955912 1.36 7 0.0003029417 1.28 8 0.0001083336 1.14 9 0.0000380730 1.09 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 72.37 sec ---------------------------- Energy calculation finished, energy: -7.613881994E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 82 Energy 6.0075E-06 Target: 1.0000E-06 converged? no Max step 5.9803E-03 Target: 1.8000E-03 converged? no RMS step 2.5037E-04 Target: 1.2000E-03 converged? yes Max grad 7.4146E-05 Target: 4.5000E-04 converged? yes RMS grad 4.2800E-06 Target: 3.0000E-04 converged? yes Predicted step length 2.3723E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 82 is 7.662e-04 DFTD Energy: -0.2240875 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 7.06e-04 <<< >>> Purifying P... IDMP = 6.38e-07 <<< >>> Purifying P... IDMP = 2.00e-15 <<< 1 0.2775903762 -757.1732738466 -757.1732738466 0.89 ------------------------------------------------------------------------ FINAL ENERGY: -757.1732738466 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8277534410 DISPERSION CONTRIBUTION TO ENERGY: -0.2240874638 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.141072, -0.017848, 0.485716} ANGS QM DIPOLE MOMENT: {21.683566, 7.858563, 1.601510} (|D| = 23.119232) DEBYE MM DIPOLE MOMENT: {6.247295, 28.225655, -23.378033} (|D| = 37.178606) DEBYE TOT DIPOLE MOMENT: {27.930862, 36.084218, -21.776524} (|D| = 50.561060) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3903561755 -761.3903561755 0.0000895838 2.55 2 -761.3903563516 -0.0000001761 0.0000320375 1.65 3 -761.3903563706 -0.0000000190 0.0000136252 1.54 4 -761.3903563741 -0.0000000035 0.0000059673 1.45 5 -761.3903563746 -0.0000000005 0.0000022936 1.68 6 -761.3903563747 -0.0000000001 0.0000019959 1.32 7 -761.3903563747 -0.0000000001 0.0000015227 1.26 8 -761.3903563748 -0.0000000001 0.0000012466 1.29 9 -761.3903563749 -0.0000000001 0.0000009040 1.20 Canonicalizing Orbitals... State Averaged Energy: -761.3903563746 Singlet state 1 energy: -761.45548488029578 Singlet state 1 weight: 0.33333333333333 0.97298111147324 X56 X57 -0.15176990262636 X56 X58 -0.11784508694203 X57 X58 -0.08747459356814 X56 A57 B58 -0.08747459356814 X56 B57 A58 -0.02313772178513 A56 X57 B58 -0.02313772178513 B56 X57 A58 Singlet state 2 energy: -761.38820498140581 Singlet state 2 weight: 0.33333333333333 0.63542496098453 X56 A57 B58 0.63542496098453 X56 B57 A58 0.23582742013134 X56 X58 0.18181145159296 A56 B57 X58 0.18181145159296 B56 A57 X58 0.14463341012501 X56 X57 0.14086793406547 A56 X57 B58 0.14086793406547 B56 X57 A58 -0.10069004394179 X57 X58 Singlet state 3 energy: -761.32737926217931 Singlet state 3 weight: 0.33333333333333 -0.64855091390064 X56 X58 -0.40946638700924 A56 X57 B58 -0.40946638700924 B56 X57 A58 0.25890567786506 A56 B57 X58 0.25890567786506 B56 A57 X58 0.22996077222098 X57 X58 0.16264385045404 X56 A57 B58 0.16264385045404 X56 B57 A58 -0.06483800501873 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.45548488 2 singlet -761.38820498 0.06727990 1.83077890 677.22115999 3 singlet -761.32737926 0.12810562 3.48593065 355.67035888 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 16.5395 4.8087 1.7846 17.3166 2 16.6355 4.6625 2.3546 17.4363 3 19.8922 7.0762 2.3229 21.2407 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -2.9975 -1.5936 0.5957 3.4466 0.5328 1 -> 3 -1.6200 -0.4362 1.0464 1.9773 0.3339 2 -> 3 1.0831 0.4194 -0.6145 1.3140 0.0700 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5551 -0.5554 -0.5543 H 0.2114 0.2097 0.2132 C -0.3227 -0.3227 -0.3230 H 0.2420 0.2420 0.2420 H 0.1974 0.1972 0.1971 C 0.6009 0.6002 0.6727 N -0.7422 -0.7052 -0.7373 N -0.7007 -0.7022 -0.7030 C 0.7650 0.6849 0.7885 O -0.8955 -0.9018 -0.8510 C -0.0001 0.1313 0.2391 C -0.1754 -0.2688 -0.5818 H 0.2180 0.2188 0.2217 C -0.1031 -0.0311 0.1200 C -0.1219 -0.1692 -0.2611 H 0.2371 0.2366 0.2365 C -0.1980 -0.2313 -0.3185 H 0.2221 0.2222 0.2222 C -0.3135 -0.2975 -0.2421 H 0.2350 0.2350 0.2350 C -0.3376 -0.3122 -0.2691 H 0.2238 0.2238 0.2238 C 0.5798 0.5546 0.4795 O -0.9109 -0.9039 -0.8979 H 0.2218 0.2219 0.2218 H 0.2205 0.2212 0.2238 H 0.2020 0.2019 0.2020 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.2388 0.1335 -0.0373 0.2762 0.7557 1 -> 3 0.2147 0.0486 -0.1482 0.2654 0.3665 2 -> 3 -0.1196 -0.0496 0.0469 0.1377 0.2078 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.1782 -0.4153 0.2527 0.5178 -0.3321 1 -> 3 0.2687 -0.4917 0.1714 0.5860 0.0657 2 -> 3 -0.1167 0.2374 -0.1142 0.2881 -0.0521 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 2.1657 -0.9179 0.0433 4.8475 1.1192 -0.5818 5.5339 1 -> 3 5.2951 -3.4522 -1.9661 11.8037 2.1154 0.0533 13.6977 2 -> 3 -2.4118 1.7456 0.8824 -5.9170 -0.7967 0.1337 6.7309 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0510376125 1.65 2 0.0156922977 1.47 3 0.0084502064 1.38 4 0.0036395196 1.33 5 0.0019756633 1.22 6 0.0006952425 1.41 7 0.0003027640 1.39 8 0.0001082798 1.15 9 0.0000380409 1.04 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 67.57 sec ---------------------------- Energy calculation finished, energy: -7.613882050E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 83 Energy 5.5917E-06 Target: 1.0000E-06 converged? no Max step 4.9352E-03 Target: 1.8000E-03 converged? no RMS step 1.7642E-04 Target: 1.2000E-03 converged? yes Max grad 6.5519E-05 Target: 4.5000E-04 converged? yes RMS grad 3.3736E-06 Target: 3.0000E-04 converged? yes Predicted step length 2.8605E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 83 is 7.355e-04 DFTD Energy: -0.2240838 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 8.45e-04 <<< >>> Purifying P... IDMP = 9.21e-07 <<< >>> Purifying P... IDMP = 2.11e-15 <<< 1 0.2777313011 -757.1732089588 -757.1732089588 1.08 ------------------------------------------------------------------------ FINAL ENERGY: -757.1732089588 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8276885532 DISPERSION CONTRIBUTION TO ENERGY: -0.2240837985 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.141072, -0.017849, 0.485716} ANGS QM DIPOLE MOMENT: {21.683084, 7.860666, 1.598504} (|D| = 23.119287) DEBYE MM DIPOLE MOMENT: {6.250502, 28.225661, -23.374084} (|D| = 37.176666) DEBYE TOT DIPOLE MOMENT: {27.933586, 36.086327, -21.775580} (|D| = 50.563664) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3903364425 -761.3903364425 0.0001308082 2.85 2 -761.3903367069 -0.0000002644 0.0000466352 2.16 3 -761.3903367360 -0.0000000291 0.0000197937 1.81 4 -761.3903367421 -0.0000000062 0.0000087136 1.64 5 -761.3903367431 -0.0000000010 0.0000039752 1.77 6 -761.3903367433 -0.0000000002 0.0000022346 2.10 7 -761.3903367434 -0.0000000001 0.0000012071 1.57 8 -761.3903367435 -0.0000000001 0.0000007486 1.54 Canonicalizing Orbitals... State Averaged Energy: -761.3903367434 Singlet state 1 energy: -761.45545578698841 Singlet state 1 weight: 0.33333333333333 0.97296221001498 X56 X57 -0.15176147498894 X56 X58 -0.11787058359138 X57 X58 -0.08756377477816 X56 A57 B58 -0.08756377477816 X56 B57 A58 -0.02315973650988 A56 X57 B58 -0.02315973650988 B56 X57 A58 Singlet state 2 energy: -761.38820349804485 Singlet state 2 weight: 0.33333333333333 0.63540262748309 X56 A57 B58 0.63540262748309 X56 B57 A58 0.23588074027477 X56 X58 0.18175223042056 A56 B57 X58 0.18175223042056 B56 A57 X58 0.14475248899821 X56 X57 0.14092066337169 A56 X57 B58 0.14092066337169 B56 X57 A58 -0.10074215609909 X57 X58 Singlet state 3 energy: -761.32735094530551 Singlet state 3 weight: 0.33333333333333 -0.64841382647586 X56 X58 -0.40943864484645 A56 X57 B58 -0.40943864484645 B56 X57 A58 0.25912218784873 A56 B57 X58 0.25912218784873 B56 A57 X58 0.22995827810645 X57 X58 0.16265204204546 X56 A57 B58 0.16265204204546 X56 B57 A58 -0.06479739303174 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.45545579 2 singlet -761.38820350 0.06725229 1.83002759 677.49918829 3 singlet -761.32735095 0.12810484 3.48590953 355.67251457 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 16.5388 4.8112 1.7819 17.3163 2 16.6368 4.6658 2.3517 17.4380 3 19.8926 7.0790 2.3197 21.2417 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -2.9971 -1.5934 0.5956 3.4462 0.5325 1 -> 3 -1.6205 -0.4365 1.0467 1.9779 0.3341 2 -> 3 1.0828 0.4192 -0.6145 1.3137 0.0700 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5550 -0.5553 -0.5542 H 0.2114 0.2097 0.2132 C -0.3227 -0.3227 -0.3230 H 0.2420 0.2420 0.2420 H 0.1974 0.1972 0.1971 C 0.6008 0.6002 0.6727 N -0.7421 -0.7052 -0.7372 N -0.7007 -0.7022 -0.7030 C 0.7650 0.6849 0.7885 O -0.8955 -0.9017 -0.8510 C -0.0002 0.1312 0.2391 C -0.1754 -0.2688 -0.5817 H 0.2179 0.2188 0.2217 C -0.1030 -0.0311 0.1200 C -0.1219 -0.1692 -0.2611 H 0.2371 0.2366 0.2365 C -0.1980 -0.2313 -0.3186 H 0.2221 0.2222 0.2222 C -0.3134 -0.2975 -0.2421 H 0.2350 0.2350 0.2350 C -0.3376 -0.3122 -0.2690 H 0.2239 0.2238 0.2239 C 0.5798 0.5546 0.4795 O -0.9111 -0.9040 -0.8980 H 0.2218 0.2218 0.2218 H 0.2205 0.2211 0.2237 H 0.2020 0.2019 0.2020 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.2387 0.1335 -0.0373 0.2760 0.7552 1 -> 3 0.2148 0.0486 -0.1482 0.2655 0.3667 2 -> 3 -0.1196 -0.0496 0.0469 0.1377 0.2077 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.1780 -0.4151 0.2526 0.5175 -0.3322 1 -> 3 0.2688 -0.4918 0.1715 0.5861 0.0658 2 -> 3 -0.1167 0.2374 -0.1142 0.2881 -0.0520 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 2.1661 -0.9172 0.0436 4.8476 1.1195 -0.5811 5.5340 1 -> 3 5.2964 -3.4536 -1.9666 11.8069 2.1162 0.0534 13.7015 2 -> 3 -2.4128 1.7466 0.8829 -5.9191 -0.7973 0.1332 6.7336 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0510221941 1.59 2 0.0156843906 1.46 3 0.0084476125 1.57 4 0.0036390245 1.54 5 0.0019752537 1.37 6 0.0006950778 1.39 7 0.0003026469 1.42 8 0.0001082589 1.28 9 0.0000380371 1.16 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 73.57 sec ---------------------------- Energy calculation finished, energy: -7.613882035E+02 Converting Cartesians to HDLC Testing convergence in cycle 84 Energy 1.4834E-06 Target: 1.0000E-06 converged? no Max step 4.5378E-03 Target: 1.8000E-03 converged? no RMS step 2.1272E-04 Target: 1.2000E-03 converged? yes Max grad 1.6682E-04 Target: 4.5000E-04 converged? yes RMS grad 4.7214E-06 Target: 3.0000E-04 converged? yes Predicted step length 3.6207E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 84 is 1.024e-03 DFTD Energy: -0.2241008 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 1.08e-03 <<< >>> Purifying P... IDMP = 1.51e-06 <<< >>> Purifying P... IDMP = 3.88e-12 <<< >>> Purifying P... IDMP = 6.66e-16 <<< 1 0.2772253039 -757.1733432987 -757.1733432987 0.89 ------------------------------------------------------------------------ FINAL ENERGY: -757.1733432987 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8278228931 DISPERSION CONTRIBUTION TO ENERGY: -0.2241008394 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.141072, -0.017850, 0.485716} ANGS QM DIPOLE MOMENT: {21.681864, 7.864101, 1.596379} (|D| = 23.119164) DEBYE MM DIPOLE MOMENT: {6.249269, 28.224207, -23.367738} (|D| = 37.171366) DEBYE TOT DIPOLE MOMENT: {27.931133, 36.088309, -21.771359} (|D| = 50.561906) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3903258196 -761.3903258196 0.0001984248 2.53 2 -761.3903264163 -0.0000005966 0.0000672496 1.85 3 -761.3903264788 -0.0000000625 0.0000277626 1.63 4 -761.3903264911 -0.0000000123 0.0000170942 1.57 5 -761.3903264928 -0.0000000017 0.0000046908 1.52 6 -761.3903264932 -0.0000000004 0.0000030245 1.54 7 -761.3903264933 -0.0000000001 0.0000020432 1.41 8 -761.3903264933 -0.0000000000 0.0000011802 1.39 9 -761.3903264934 -0.0000000000 0.0000007169 1.24 Canonicalizing Orbitals... State Averaged Energy: -761.3903264934 Singlet state 1 energy: -761.45543491537308 Singlet state 1 weight: 0.33333333333333 0.97295910360532 X56 X57 -0.15174940451134 X56 X58 -0.11789555920030 X57 X58 -0.08758259029660 X56 A57 B58 -0.08758259029660 X56 B57 A58 -0.02312813046043 A56 X57 B58 -0.02312813046043 B56 X57 A58 Singlet state 2 energy: -761.38820957189967 Singlet state 2 weight: 0.33333333333333 0.63540366327926 X56 A57 B58 0.63540366327926 X56 B57 A58 0.23598574406914 X56 X58 0.18166832885266 A56 B57 X58 0.18166832885266 B56 A57 X58 0.14476683405368 X56 X57 0.14090950266006 A56 X57 B58 0.14090950266006 B56 X57 A58 -0.10079644061550 X57 X58 Singlet state 3 energy: -761.32733499295750 Singlet state 3 weight: 0.33333333333333 -0.64832419846065 X56 X58 -0.40938512565004 A56 X57 B58 -0.40938512565004 B56 X57 A58 0.25935291567647 A56 B57 X58 0.25935291567647 B56 A57 X58 0.22991186145818 X57 X58 0.16263956477201 X56 A57 B58 0.16263956477201 X56 B57 A58 -0.06475169222472 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.45543492 2 singlet -761.38820957 0.06722534 1.82929437 677.77074561 3 singlet -761.32733499 0.12809992 3.48577567 355.68617303 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 16.5348 4.8134 1.7819 17.3131 2 16.6356 4.6692 2.3516 17.4377 3 19.8931 7.0833 2.3188 21.2435 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -2.9967 -1.5933 0.5953 3.4457 0.5321 1 -> 3 -1.6206 -0.4368 1.0467 1.9781 0.3341 2 -> 3 1.0831 0.4194 -0.6148 1.3141 0.0701 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5550 -0.5553 -0.5542 H 0.2114 0.2097 0.2132 C -0.3227 -0.3228 -0.3230 H 0.2421 0.2421 0.2421 H 0.1974 0.1972 0.1970 C 0.6008 0.6002 0.6727 N -0.7423 -0.7053 -0.7374 N -0.7007 -0.7021 -0.7029 C 0.7650 0.6849 0.7886 O -0.8956 -0.9019 -0.8511 C -0.0001 0.1314 0.2391 C -0.1753 -0.2688 -0.5816 H 0.2179 0.2187 0.2216 C -0.1031 -0.0312 0.1199 C -0.1219 -0.1691 -0.2609 H 0.2371 0.2366 0.2365 C -0.1979 -0.2312 -0.3184 H 0.2221 0.2222 0.2222 C -0.3135 -0.2976 -0.2422 H 0.2350 0.2350 0.2350 C -0.3377 -0.3122 -0.2691 H 0.2239 0.2238 0.2239 C 0.5798 0.5546 0.4795 O -0.9109 -0.9039 -0.8980 H 0.2218 0.2219 0.2218 H 0.2205 0.2212 0.2238 H 0.2020 0.2019 0.2020 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.2386 0.1334 -0.0373 0.2759 0.7548 1 -> 3 0.2148 0.0486 -0.1482 0.2655 0.3668 2 -> 3 -0.1196 -0.0496 0.0470 0.1377 0.2077 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.1778 -0.4150 0.2525 0.5173 -0.3324 1 -> 3 0.2690 -0.4919 0.1715 0.5863 0.0658 2 -> 3 -0.1168 0.2374 -0.1142 0.2882 -0.0521 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 2.1636 -0.9164 0.0441 4.8413 1.1180 -0.5816 5.5271 1 -> 3 5.2947 -3.4521 -1.9657 11.8023 2.1164 0.0526 13.6964 2 -> 3 -2.4137 1.7467 0.8829 -5.9202 -0.7980 0.1335 6.7349 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0510341735 1.56 2 0.0156856408 1.41 3 0.0084443594 1.37 4 0.0036354084 1.46 5 0.0019735646 1.32 6 0.0006948728 1.26 7 0.0003025791 1.25 8 0.0001082694 1.39 9 0.0000380234 1.11 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 68.25 sec ---------------------------- Energy calculation finished, energy: -7.613882096E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 85 Energy 6.0739E-06 Target: 1.0000E-06 converged? no Max step 6.3351E-03 Target: 1.8000E-03 converged? no RMS step 2.6926E-04 Target: 1.2000E-03 converged? yes Max grad 1.1922E-04 Target: 4.5000E-04 converged? yes RMS grad 6.1260E-06 Target: 3.0000E-04 converged? yes Predicted step length 1.5536E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 85 is 3.648e-04 DFTD Energy: -0.2240982 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 1.13e-03 <<< >>> Purifying P... IDMP = 1.66e-06 <<< >>> Purifying P... IDMP = 4.75e-12 <<< >>> Purifying P... IDMP = 8.88e-16 <<< 1 0.2773497625 -757.1733408756 -757.1733408756 0.96 ------------------------------------------------------------------------ FINAL ENERGY: -757.1733408756 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8278204700 DISPERSION CONTRIBUTION TO ENERGY: -0.2240981917 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.141072, -0.017850, 0.485716} ANGS QM DIPOLE MOMENT: {21.681844, 7.864936, 1.594568} (|D| = 23.119304) DEBYE MM DIPOLE MOMENT: {6.249500, 28.225633, -23.364104} (|D| = 37.170202) DEBYE TOT DIPOLE MOMENT: {27.931344, 36.090569, -21.769536} (|D| = 50.562850) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3903182328 -761.3903182328 0.0000947853 2.43 2 -761.3903183429 -0.0000001101 0.0000320770 1.95 3 -761.3903183554 -0.0000000125 0.0000139275 1.63 4 -761.3903183579 -0.0000000025 0.0000060413 1.59 5 -761.3903183583 -0.0000000004 0.0000020837 1.33 6 -761.3903183583 -0.0000000000 0.0000013641 1.32 7 -761.3903183584 -0.0000000001 0.0000007607 1.22 Canonicalizing Orbitals... State Averaged Energy: -761.3903183586 Singlet state 1 energy: -761.45542399865349 Singlet state 1 weight: 0.33333333333333 0.97295094284883 X56 X57 -0.15175375945945 X56 X58 -0.11790084011202 X57 X58 -0.08761693211153 X56 A57 B58 -0.08761693211153 X56 B57 A58 -0.02314229537342 A56 X57 B58 -0.02314229537342 B56 X57 A58 Singlet state 2 energy: -761.38820694192827 Singlet state 2 weight: 0.33333333333333 0.63539389836829 X56 A57 B58 0.63539389836829 X56 B57 A58 0.23599856534648 X56 X58 0.18165754030291 A56 B57 X58 0.18165754030291 B56 A57 X58 0.14481775268214 X56 X57 0.14092475255783 A56 X57 B58 0.14092475255783 B56 X57 A58 -0.10081263725552 X57 X58 Singlet state 3 energy: -761.32732413512758 Singlet state 3 weight: 0.33333333333333 -0.64829105076647 X56 X58 -0.40937576971883 A56 X57 B58 -0.40937576971883 B56 X57 A58 0.25940589870799 A56 B57 X58 0.25940589870799 B56 A57 X58 0.22991367321456 X57 X58 0.16264449735585 X56 A57 B58 0.16264449735585 X56 B57 A58 -0.06474618977242 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.45542400 2 singlet -761.38820694 0.06721706 1.82906887 677.85430350 3 singlet -761.32732414 0.12809986 3.48577406 355.68633655 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 16.5353 4.8149 1.7802 17.3139 2 16.6359 4.6704 2.3500 17.4381 3 19.8932 7.0844 2.3175 21.2438 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -2.9965 -1.5932 0.5952 3.4455 0.5320 1 -> 3 -1.6208 -0.4369 1.0468 1.9783 0.3342 2 -> 3 1.0830 0.4193 -0.6148 1.3140 0.0701 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5550 -0.5553 -0.5542 H 0.2114 0.2097 0.2132 C -0.3227 -0.3228 -0.3230 H 0.2421 0.2421 0.2421 H 0.1974 0.1972 0.1970 C 0.6007 0.6002 0.6726 N -0.7423 -0.7053 -0.7373 N -0.7007 -0.7021 -0.7029 C 0.7650 0.6849 0.7886 O -0.8956 -0.9018 -0.8510 C -0.0002 0.1313 0.2391 C -0.1753 -0.2688 -0.5815 H 0.2179 0.2187 0.2216 C -0.1030 -0.0311 0.1199 C -0.1219 -0.1691 -0.2610 H 0.2371 0.2366 0.2365 C -0.1979 -0.2312 -0.3184 H 0.2221 0.2222 0.2222 C -0.3135 -0.2976 -0.2422 H 0.2350 0.2350 0.2351 C -0.3377 -0.3123 -0.2691 H 0.2239 0.2238 0.2239 C 0.5798 0.5546 0.4794 O -0.9109 -0.9039 -0.8980 H 0.2218 0.2218 0.2218 H 0.2205 0.2212 0.2237 H 0.2020 0.2019 0.2020 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.2385 0.1334 -0.0373 0.2758 0.7546 1 -> 3 0.2148 0.0487 -0.1482 0.2655 0.3669 2 -> 3 -0.1196 -0.0496 0.0470 0.1377 0.2076 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.1778 -0.4149 0.2525 0.5172 -0.3324 1 -> 3 0.2690 -0.4919 0.1715 0.5863 0.0658 2 -> 3 -0.1168 0.2374 -0.1142 0.2882 -0.0520 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 2.1640 -0.9163 0.0442 4.8424 1.1181 -0.5808 5.5282 1 -> 3 5.2950 -3.4527 -1.9659 11.8035 2.1166 0.0525 13.6978 2 -> 3 -2.4138 1.7470 0.8829 -5.9206 -0.7982 0.1335 6.7354 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0510258665 1.44 2 0.0156830547 1.39 3 0.0084442587 1.33 4 0.0036360780 1.31 5 0.0019738153 1.29 6 0.0006948575 1.22 7 0.0003025544 1.28 8 0.0001082648 1.08 9 0.0000380270 1.53 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 65.64 sec ---------------------------- Energy calculation finished, energy: -7.613882069E+02 Converting Cartesians to HDLC Testing convergence in cycle 86 Energy 2.6300E-06 Target: 1.0000E-06 converged? no Max step 1.8025E-03 Target: 1.8000E-03 converged? no RMS step 1.1554E-04 Target: 1.2000E-03 converged? yes Max grad 7.2509E-05 Target: 4.5000E-04 converged? yes RMS grad 3.7732E-06 Target: 3.0000E-04 converged? yes Predicted step length 2.4533E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 86 is 5.308e-04 DFTD Energy: -0.2240962 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 1.21e-03 <<< >>> Purifying P... IDMP = 1.91e-06 <<< >>> Purifying P... IDMP = 1.75e-15 <<< 1 0.2774699903 -757.1733678299 -757.1733678299 0.86 ------------------------------------------------------------------------ FINAL ENERGY: -757.1733678299 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8278474243 DISPERSION CONTRIBUTION TO ENERGY: -0.2240961903 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.141072, -0.017850, 0.485716} ANGS QM DIPOLE MOMENT: {21.682366, 7.865149, 1.593876} (|D| = 23.119818) DEBYE MM DIPOLE MOMENT: {6.249161, 28.228264, -23.357473} (|D| = 37.167976) DEBYE TOT DIPOLE MOMENT: {27.931527, 36.093413, -21.763597} (|D| = 50.562425) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3903126910 -761.3903126910 0.0001676291 2.34 2 -761.3903129746 -0.0000002837 0.0000540824 1.72 3 -761.3903130078 -0.0000000332 0.0000225760 1.56 4 -761.3903130141 -0.0000000063 0.0000072821 2.06 5 -761.3903130149 -0.0000000008 0.0000029043 1.50 6 -761.3903130150 -0.0000000001 0.0000025143 1.35 7 -761.3903130151 -0.0000000001 0.0000020061 1.36 8 -761.3903130151 0.0000000000 0.0000016144 1.29 9 -761.3903130151 -0.0000000000 0.0000011337 1.22 10 -761.3903130151 0.0000000000 0.0000005924 1.18 Canonicalizing Orbitals... State Averaged Energy: -761.3903130155 Singlet state 1 energy: -761.45541508413021 Singlet state 1 weight: 0.33333333333333 0.97294370303705 X56 X57 -0.15174659985130 X56 X58 -0.11791462916887 X57 X58 -0.08764851247195 X56 A57 B58 -0.08764851247195 X56 B57 A58 -0.02316237851462 A56 X57 B58 -0.02316237851462 B56 X57 A58 Singlet state 2 energy: -761.38820984954009 Singlet state 2 weight: 0.33333333333333 0.63538411233892 X56 A57 B58 0.63538411233892 X56 B57 A58 0.23600059838539 X56 X58 0.18164398539411 A56 B57 X58 0.18164398539411 B56 A57 X58 0.14485812896527 X56 X57 0.14095852256273 A56 X57 B58 0.14095852256273 B56 X57 A58 -0.10082764791037 X57 X58 Singlet state 3 energy: -761.32731411270606 Singlet state 3 weight: 0.33333333333333 -0.64824333279980 X56 X58 -0.40936659802023 A56 X57 B58 -0.40936659802023 B56 X57 A58 0.25947632980834 A56 B57 X58 0.25947632980834 B56 A57 X58 0.22991752604131 X57 X58 0.16264873392118 X56 A57 B58 0.16264873392118 X56 B57 A58 -0.06474053441548 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.45541508 2 singlet -761.38820985 0.06720523 1.82874718 677.97354548 3 singlet -761.32731411 0.12810097 3.48580421 355.68326035 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 16.5351 4.8153 1.7800 17.3138 2 16.6368 4.6714 2.3496 17.4392 3 19.8930 7.0847 2.3178 21.2437 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -2.9963 -1.5929 0.5952 3.4452 0.5318 1 -> 3 -1.6210 -0.4369 1.0470 1.9786 0.3343 2 -> 3 1.0828 0.4192 -0.6148 1.3139 0.0701 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5549 -0.5552 -0.5541 H 0.2114 0.2097 0.2132 C -0.3228 -0.3228 -0.3230 H 0.2421 0.2421 0.2421 H 0.1974 0.1972 0.1970 C 0.6007 0.6002 0.6726 N -0.7422 -0.7053 -0.7373 N -0.7007 -0.7021 -0.7029 C 0.7650 0.6850 0.7886 O -0.8956 -0.9018 -0.8510 C -0.0003 0.1312 0.2390 C -0.1752 -0.2687 -0.5815 H 0.2178 0.2186 0.2215 C -0.1029 -0.0310 0.1199 C -0.1219 -0.1692 -0.2610 H 0.2371 0.2366 0.2365 C -0.1979 -0.2312 -0.3184 H 0.2222 0.2222 0.2223 C -0.3135 -0.2976 -0.2421 H 0.2350 0.2351 0.2351 C -0.3377 -0.3123 -0.2692 H 0.2238 0.2238 0.2238 C 0.5797 0.5546 0.4794 O -0.9109 -0.9039 -0.8979 H 0.2218 0.2218 0.2218 H 0.2205 0.2212 0.2238 H 0.2020 0.2019 0.2020 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.2385 0.1333 -0.0373 0.2758 0.7543 1 -> 3 0.2148 0.0487 -0.1483 0.2655 0.3669 2 -> 3 -0.1196 -0.0495 0.0470 0.1377 0.2075 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.1777 -0.4149 0.2524 0.5171 -0.3324 1 -> 3 0.2689 -0.4919 0.1715 0.5863 0.0657 2 -> 3 -0.1168 0.2374 -0.1142 0.2882 -0.0520 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 2.1640 -0.9162 0.0443 4.8435 1.1177 -0.5800 5.5290 1 -> 3 5.2951 -3.4538 -1.9660 11.8055 2.1166 0.0523 13.6998 2 -> 3 -2.4141 1.7473 0.8830 -5.9218 -0.7984 0.1336 6.7367 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0510199702 1.45 2 0.0156819408 1.39 3 0.0084456569 1.32 4 0.0036380410 1.39 5 0.0019747775 1.22 6 0.0006950925 1.19 7 0.0003026105 1.22 8 0.0001083096 1.13 9 0.0000380539 1.00 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 68.46 sec ---------------------------- Energy calculation finished, energy: -7.613882098E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 87 Energy 2.9076E-06 Target: 1.0000E-06 converged? no Max step 2.1360E-03 Target: 1.8000E-03 converged? no RMS step 1.8244E-04 Target: 1.2000E-03 converged? yes Max grad 4.9236E-05 Target: 4.5000E-04 converged? yes RMS grad 3.4148E-06 Target: 3.0000E-04 converged? yes Predicted step length 2.0384E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 87 is 5.226e-04 DFTD Energy: -0.2240962 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 1.29e-03 <<< >>> Purifying P... IDMP = 2.18e-06 <<< >>> Purifying P... IDMP = 2.00e-15 <<< 1 0.2774847232 -757.1733918157 -757.1733918157 0.84 ------------------------------------------------------------------------ FINAL ENERGY: -757.1733918157 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8278714101 DISPERSION CONTRIBUTION TO ENERGY: -0.2240961508 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.141072, -0.017850, 0.485716} ANGS QM DIPOLE MOMENT: {21.682603, 7.866005, 1.593196} (|D| = 23.120285) DEBYE MM DIPOLE MOMENT: {6.249246, 28.229378, -23.353767} (|D| = 37.166507) DEBYE TOT DIPOLE MOMENT: {27.931849, 36.095383, -21.760570} (|D| = 50.562706) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3903059043 -761.3903059043 0.0001249724 2.70 2 -761.3903060296 -0.0000001253 0.0000392932 1.56 3 -761.3903060441 -0.0000000146 0.0000166422 1.53 4 -761.3903060468 -0.0000000027 0.0000057214 1.51 5 -761.3903060472 -0.0000000004 0.0000021172 1.45 6 -761.3903060473 -0.0000000001 0.0000017604 1.42 7 -761.3903060474 -0.0000000001 0.0000014136 1.17 8 -761.3903060475 -0.0000000001 0.0000011131 1.14 9 -761.3903060476 -0.0000000001 0.0000007572 1.27 Canonicalizing Orbitals... State Averaged Energy: -761.3903060472 Singlet state 1 energy: -761.45540560639563 Singlet state 1 weight: 0.33333333333333 0.97293985917916 X56 X57 -0.15174001092351 X56 X58 -0.11792728231554 X57 X58 -0.08766735301222 X56 A57 B58 -0.08766735301222 X56 B57 A58 -0.02316094345815 A56 X57 B58 -0.02316094345815 B56 X57 A58 Singlet state 2 energy: -761.38820789537021 Singlet state 2 weight: 0.33333333333333 0.63538252261860 X56 A57 B58 0.63538252261860 X56 B57 A58 0.23600139843356 X56 X58 0.18163720461881 A56 B57 X58 0.18163720461881 B56 A57 X58 0.14487829371455 X56 X57 0.14096091305565 A56 X57 B58 0.14096091305565 B56 X57 A58 -0.10083458547039 X57 X58 Singlet state 3 energy: -761.32730463981488 Singlet state 3 weight: 0.33333333333333 -0.64822566131464 X56 X58 -0.40935238210627 A56 X57 B58 -0.40935238210627 B56 X57 A58 0.25952739659585 A56 B57 X58 0.25952739659585 B56 A57 X58 0.22992758024016 X57 X58 0.16263417080483 X56 A57 B58 0.16263417080483 X56 B57 A58 -0.06472532882546 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.45540561 2 singlet -761.38820790 0.06719771 1.82854245 678.04945250 3 singlet -761.32730464 0.12810097 3.48580408 355.68327380 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 16.5347 4.8160 1.7798 17.3135 2 16.6371 4.6724 2.3493 17.4398 3 19.8935 7.0855 2.3172 21.2444 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -2.9961 -1.5928 0.5952 3.4450 0.5317 1 -> 3 -1.6209 -0.4370 1.0471 1.9786 0.3343 2 -> 3 1.0829 0.4192 -0.6149 1.3140 0.0701 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5549 -0.5552 -0.5541 H 0.2114 0.2097 0.2131 C -0.3228 -0.3228 -0.3231 H 0.2421 0.2421 0.2421 H 0.1974 0.1972 0.1970 C 0.6007 0.6002 0.6726 N -0.7422 -0.7053 -0.7373 N -0.7007 -0.7021 -0.7029 C 0.7650 0.6850 0.7886 O -0.8955 -0.9017 -0.8510 C -0.0004 0.1312 0.2390 C -0.1752 -0.2687 -0.5815 H 0.2178 0.2186 0.2215 C -0.1029 -0.0310 0.1200 C -0.1218 -0.1691 -0.2610 H 0.2371 0.2366 0.2365 C -0.1979 -0.2312 -0.3185 H 0.2222 0.2222 0.2223 C -0.3135 -0.2976 -0.2422 H 0.2350 0.2351 0.2351 C -0.3377 -0.3123 -0.2692 H 0.2238 0.2238 0.2238 C 0.5797 0.5545 0.4794 O -0.9108 -0.9038 -0.8979 H 0.2217 0.2218 0.2218 H 0.2205 0.2212 0.2238 H 0.2020 0.2019 0.2020 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.2385 0.1333 -0.0373 0.2757 0.7542 1 -> 3 0.2148 0.0487 -0.1483 0.2655 0.3669 2 -> 3 -0.1196 -0.0496 0.0470 0.1377 0.2075 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.1777 -0.4149 0.2523 0.5171 -0.3324 1 -> 3 0.2690 -0.4920 0.1715 0.5863 0.0657 2 -> 3 -0.1168 0.2375 -0.1142 0.2882 -0.0520 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 2.1639 -0.9157 0.0445 4.8429 1.1175 -0.5799 5.5283 1 -> 3 5.2948 -3.4534 -1.9659 11.8043 2.1168 0.0518 13.6986 2 -> 3 -2.4144 1.7476 0.8831 -5.9221 -0.7986 0.1337 6.7372 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0510176776 1.44 2 0.0156801388 1.42 3 0.0084450782 1.31 4 0.0036368430 1.31 5 0.0019739765 1.32 6 0.0006948218 1.18 7 0.0003024765 1.12 8 0.0001082584 1.06 9 0.0000380242 1.00 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 66.56 sec ---------------------------- Energy calculation finished, energy: -7.613882079E+02 Converting Cartesians to HDLC Testing convergence in cycle 88 Energy 1.9542E-06 Target: 1.0000E-06 converged? no Max step 2.7038E-03 Target: 1.8000E-03 converged? no RMS step 1.5159E-04 Target: 1.2000E-03 converged? yes Max grad 1.2582E-04 Target: 4.5000E-04 converged? yes RMS grad 4.2959E-06 Target: 3.0000E-04 converged? yes Predicted step length 4.1829E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 88 is 1.035e-03 DFTD Energy: -0.2240948 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 1.42e-03 <<< >>> Purifying P... IDMP = 2.70e-06 <<< >>> Purifying P... IDMP = 1.33e-11 <<< >>> Purifying P... IDMP = 1.55e-15 <<< 1 0.2778643566 -757.1734494083 -757.1734494083 0.84 ------------------------------------------------------------------------ FINAL ENERGY: -757.1734494083 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8279290027 DISPERSION CONTRIBUTION TO ENERGY: -0.2240947708 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.141072, -0.017851, 0.485715} ANGS QM DIPOLE MOMENT: {21.683824, 7.867029, 1.592431} (|D| = 23.121726) DEBYE MM DIPOLE MOMENT: {6.251337, 28.231404, -23.346637} (|D| = 37.163918) DEBYE TOT DIPOLE MOMENT: {27.935161, 36.098433, -21.754206} (|D| = 50.563975) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3903006734 -761.3903006734 0.0002288466 2.36 2 -761.3903010994 -0.0000004259 0.0000803064 1.80 3 -761.3903011479 -0.0000000486 0.0000327344 1.84 4 -761.3903011565 -0.0000000086 0.0000086997 1.60 5 -761.3903011572 -0.0000000007 0.0000033591 1.44 6 -761.3903011574 -0.0000000001 0.0000022261 1.83 7 -761.3903011573 0.0000000000 0.0000017257 1.25 8 -761.3903011573 0.0000000000 0.0000014465 1.19 9 -761.3903011574 -0.0000000000 0.0000010618 1.17 10 -761.3903011573 0.0000000000 0.0000005414 1.25 Canonicalizing Orbitals... State Averaged Energy: -761.3903011574 Singlet state 1 energy: -761.45539256581390 Singlet state 1 weight: 0.33333333333333 0.97293021030523 X56 X57 -0.15172718851278 X56 X58 -0.11795365499668 X57 X58 -0.08771178410871 X56 A57 B58 -0.08771178410871 X56 B57 A58 -0.02316938139787 A56 X57 B58 -0.02316938139787 B56 X57 A58 Singlet state 2 energy: -761.38821519152077 Singlet state 2 weight: 0.33333333333333 0.63537465214022 X56 A57 B58 0.63537465214022 X56 B57 A58 0.23603854498343 X56 X58 0.18159768696038 A56 B57 X58 0.18159768696038 B56 A57 X58 0.14493229836099 X56 X57 0.14097563357002 A56 X57 B58 0.14097563357002 B56 X57 A58 -0.10087040532108 X57 X58 Singlet state 3 energy: -761.32729571493815 Singlet state 3 weight: 0.33333333333333 -0.64812474125345 X56 X58 -0.40933791718906 A56 X57 B58 -0.40933791718906 B56 X57 A58 0.25969195822796 A56 B57 X58 0.25969195822796 B56 A57 X58 0.22992415231151 X57 X58 0.16261733873033 X56 A57 B58 0.16261733873033 X56 B57 A58 -0.06469558728074 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.45539257 2 singlet -761.38821519 0.06717737 1.82798906 678.25471968 3 singlet -761.32729571 0.12809685 3.48569209 355.69470177 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 16.5346 4.8165 1.7797 17.3135 2 16.6390 4.6739 2.3490 17.4419 3 19.8951 7.0867 2.3171 21.2463 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -2.9960 -1.5927 0.5954 3.4449 0.5315 1 -> 3 -1.6211 -0.4372 1.0473 1.9789 0.3344 2 -> 3 1.0827 0.4192 -0.6151 1.3139 0.0701 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5550 -0.5552 -0.5542 H 0.2113 0.2097 0.2131 C -0.3228 -0.3228 -0.3231 H 0.2421 0.2421 0.2421 H 0.1974 0.1972 0.1970 C 0.6007 0.6002 0.6726 N -0.7422 -0.7053 -0.7373 N -0.7007 -0.7021 -0.7029 C 0.7649 0.6850 0.7886 O -0.8955 -0.9018 -0.8510 C -0.0004 0.1312 0.2390 C -0.1751 -0.2687 -0.5814 H 0.2177 0.2186 0.2215 C -0.1028 -0.0310 0.1200 C -0.1218 -0.1691 -0.2610 H 0.2370 0.2366 0.2365 C -0.1980 -0.2313 -0.3185 H 0.2222 0.2222 0.2223 C -0.3134 -0.2975 -0.2421 H 0.2350 0.2351 0.2351 C -0.3377 -0.3122 -0.2691 H 0.2238 0.2237 0.2238 C 0.5796 0.5544 0.4793 O -0.9108 -0.9038 -0.8978 H 0.2217 0.2218 0.2217 H 0.2206 0.2212 0.2238 H 0.2020 0.2019 0.2020 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.2384 0.1333 -0.0373 0.2756 0.7539 1 -> 3 0.2148 0.0487 -0.1483 0.2655 0.3670 2 -> 3 -0.1196 -0.0495 0.0470 0.1377 0.2075 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.1776 -0.4147 0.2522 0.5169 -0.3325 1 -> 3 0.2690 -0.4919 0.1714 0.5863 0.0658 2 -> 3 -0.1168 0.2375 -0.1141 0.2882 -0.0520 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 2.1632 -0.9155 0.0448 4.8415 1.1167 -0.5797 5.5265 1 -> 3 5.2949 -3.4549 -1.9661 11.8049 2.1173 0.0521 13.6996 2 -> 3 -2.4152 1.7484 0.8834 -5.9235 -0.7992 0.1335 6.7390 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0510162275 1.44 2 0.0156787722 1.42 3 0.0084442835 1.41 4 0.0036370590 1.28 5 0.0019741506 1.33 6 0.0006950148 1.25 7 0.0003025328 1.26 8 0.0001082969 1.13 9 0.0000380371 1.01 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 69.49 sec ---------------------------- Energy calculation finished, energy: -7.613882152E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 89 Energy 7.2962E-06 Target: 1.0000E-06 converged? no Max step 5.2172E-03 Target: 1.8000E-03 converged? no RMS step 3.1106E-04 Target: 1.2000E-03 converged? yes Max grad 7.3571E-05 Target: 4.5000E-04 converged? yes RMS grad 4.1080E-06 Target: 3.0000E-04 converged? yes Predicted step length 4.2267E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 89 is 1.057e-03 **** resetting density **** DFTD Energy: -0.2240904 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 1.21e-14 <<< 1 0.2778008756 -757.1713521975 -757.1713521975 0.96 ------------------------------------------------------------------------ FINAL ENERGY: -757.1713521975 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8258317919 DISPERSION CONTRIBUTION TO ENERGY: -0.2240904284 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.141071, -0.017852, 0.485715} ANGS QM DIPOLE MOMENT: {21.690417, 7.868458, 1.592716} (|D| = 23.128414) DEBYE MM DIPOLE MOMENT: {6.255677, 28.236255, -23.342889} (|D| = 37.165980) DEBYE TOT DIPOLE MOMENT: {27.946094, 36.104713, -21.750172} (|D| = 50.572764) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3902850647 -761.3902850647 0.0002065484 2.57 2 -761.3902855637 -0.0000004990 0.0000811558 1.75 3 -761.3902856187 -0.0000000550 0.0000317279 1.71 4 -761.3902856299 -0.0000000112 0.0000130062 1.47 5 -761.3902856323 -0.0000000024 0.0000111323 1.46 6 -761.3902856335 -0.0000000012 0.0000095169 1.45 7 -761.3902856344 -0.0000000010 0.0000070216 1.34 8 -761.3902856353 -0.0000000008 0.0000047184 1.33 9 -761.3902856357 -0.0000000005 0.0000020603 1.33 10 -761.3902856359 -0.0000000001 0.0000006225 1.32 Canonicalizing Orbitals... State Averaged Energy: -761.3902856357 Singlet state 1 energy: -761.45536991202994 Singlet state 1 weight: 0.33333333333333 0.97291953909755 X56 X57 -0.15167909443876 X56 X58 -0.11801142386578 X57 X58 -0.08777096878446 X56 A57 B58 -0.08777096878446 X56 B57 A58 -0.02317671292068 A56 X57 B58 -0.02317671292068 B56 X57 A58 Singlet state 2 energy: -761.38821660535064 Singlet state 2 weight: 0.33333333333333 0.63537714533896 X56 A57 B58 0.63537714533896 X56 B57 A58 0.23598355730509 X56 X58 0.18158320947312 A56 B57 X58 0.18158320947312 B56 A57 X58 0.14497893324172 X56 X57 0.14100558650549 A56 X57 B58 0.14100558650549 B56 X57 A58 -0.10086902985024 X57 X58 Singlet state 3 energy: -761.32727038969608 Singlet state 3 weight: 0.33333333333333 -0.64804488910221 X56 X58 -0.40930657630992 A56 X57 B58 -0.40930657630992 B56 X57 A58 0.25986871529918 A56 B57 X58 0.25986871529918 B56 A57 X58 0.22998141342882 X57 X58 0.16254249251755 X56 A57 B58 0.16254249251755 X56 B57 A58 -0.06464520271888 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.45536991 2 singlet -761.38821661 0.06715331 1.82733415 678.49780485 3 singlet -761.32727039 0.12809952 3.48576478 355.68728392 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 16.5313 4.8156 1.7832 17.3105 2 16.6418 4.6762 2.3516 17.4455 3 19.8958 7.0865 2.3177 21.2470 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -2.9961 -1.5928 0.5955 3.4450 0.5313 1 -> 3 -1.6210 -0.4373 1.0474 1.9788 0.3344 2 -> 3 1.0828 0.4190 -0.6155 1.3141 0.0702 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5550 -0.5553 -0.5542 H 0.2113 0.2097 0.2131 C -0.3228 -0.3228 -0.3231 H 0.2421 0.2421 0.2421 H 0.1974 0.1972 0.1971 C 0.6006 0.6003 0.6726 N -0.7422 -0.7053 -0.7373 N -0.7006 -0.7020 -0.7029 C 0.7648 0.6849 0.7885 O -0.8957 -0.9019 -0.8512 C -0.0003 0.1314 0.2390 C -0.1750 -0.2688 -0.5814 H 0.2178 0.2186 0.2215 C -0.1027 -0.0310 0.1201 C -0.1218 -0.1690 -0.2608 H 0.2370 0.2365 0.2364 C -0.1982 -0.2315 -0.3187 H 0.2222 0.2222 0.2223 C -0.3133 -0.2975 -0.2422 H 0.2351 0.2351 0.2351 C -0.3376 -0.3122 -0.2689 H 0.2238 0.2237 0.2238 C 0.5795 0.5544 0.4792 O -0.9108 -0.9038 -0.8978 H 0.2217 0.2218 0.2217 H 0.2206 0.2212 0.2238 H 0.2020 0.2019 0.2020 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.2383 0.1332 -0.0373 0.2755 0.7537 1 -> 3 0.2148 0.0487 -0.1483 0.2655 0.3670 2 -> 3 -0.1196 -0.0495 0.0470 0.1377 0.2075 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.1775 -0.4147 0.2521 0.5167 -0.3326 1 -> 3 0.2692 -0.4922 0.1715 0.5866 0.0659 2 -> 3 -0.1169 0.2376 -0.1141 0.2883 -0.0519 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 2.1632 -0.9133 0.0458 4.8400 1.1167 -0.5808 5.5250 1 -> 3 5.2954 -3.4543 -1.9662 11.8043 2.1182 0.0508 13.6993 2 -> 3 -2.4162 1.7498 0.8841 -5.9261 -0.7997 0.1334 6.7422 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0510135292 1.57 2 0.0156721064 1.62 3 0.0084399664 1.35 4 0.0036320811 1.28 5 0.0019711505 1.23 6 0.0006942403 1.19 7 0.0003021394 1.13 8 0.0001081575 1.07 9 0.0000379613 1.00 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 68.15 sec ---------------------------- Energy calculation finished, energy: -7.613882166E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 90 Energy 1.4138E-06 Target: 1.0000E-06 converged? no Max step 5.0260E-03 Target: 1.8000E-03 converged? no RMS step 3.1432E-04 Target: 1.2000E-03 converged? yes Max grad 2.3280E-04 Target: 4.5000E-04 converged? yes RMS grad 7.0588E-06 Target: 3.0000E-04 converged? yes Predicted step length 1.3955E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 90 is 4.732e-04 DFTD Energy: -0.2240918 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 1.52e-04 <<< >>> Purifying P... IDMP = 2.66e-08 <<< >>> Purifying P... IDMP = 3.11e-15 <<< 1 0.2779433807 -757.1713757723 -757.1713757723 1.04 ------------------------------------------------------------------------ FINAL ENERGY: -757.1713757723 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8258553667 DISPERSION CONTRIBUTION TO ENERGY: -0.2240918055 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.141071, -0.017852, 0.485715} ANGS QM DIPOLE MOMENT: {21.690631, 7.869363, 1.590895} (|D| = 23.128798) DEBYE MM DIPOLE MOMENT: {6.256465, 28.235425, -23.343153} (|D| = 37.165647) DEBYE TOT DIPOLE MOMENT: {27.947096, 36.104788, -21.752258} (|D| = 50.574268) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3902882252 -761.3902882252 0.0000928372 2.46 2 -761.3902883376 -0.0000001124 0.0000386349 1.58 3 -761.3902883495 -0.0000000119 0.0000129011 1.50 4 -761.3902883517 -0.0000000022 0.0000050129 1.39 5 -761.3902883521 -0.0000000004 0.0000036720 1.50 6 -761.3902883522 -0.0000000001 0.0000031351 1.38 7 -761.3902883523 -0.0000000001 0.0000023666 1.32 8 -761.3902883523 -0.0000000000 0.0000018069 1.35 9 -761.3902883523 -0.0000000000 0.0000011017 1.45 10 -761.3902883523 0.0000000001 0.0000004172 1.17 Canonicalizing Orbitals... State Averaged Energy: -761.3902883523 Singlet state 1 energy: -761.45536957203831 Singlet state 1 weight: 0.33333333333333 0.97291618868545 X56 X57 -0.15170536981463 X56 X58 -0.11800071339932 X57 X58 -0.08777612493900 X56 A57 B58 -0.08777612493900 X56 B57 A58 -0.02317052276942 A56 X57 B58 -0.02317052276942 B56 X57 A58 Singlet state 2 energy: -761.38821736625596 Singlet state 2 weight: 0.33333333333333 0.63537236273951 X56 A57 B58 0.63537236273951 X56 B57 A58 0.23604366009374 X56 X58 0.18156765433445 A56 B57 X58 0.18156765433445 B56 A57 X58 0.14500171848690 X56 X57 0.14097539276209 A56 X57 B58 0.14097539276209 B56 X57 A58 -0.10089630602333 X57 X58 Singlet state 3 energy: -761.32727811852794 Singlet state 3 weight: 0.33333333333333 -0.64802821776034 X56 X58 -0.40930399862050 A56 X57 B58 -0.40930399862050 B56 X57 A58 0.25989700387665 A56 B57 X58 0.25989700387665 B56 A57 X58 0.22995650632322 X57 X58 0.16255399459261 X56 A57 B58 0.16255399459261 X56 B57 A58 -0.06464827954683 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.45536957 2 singlet -761.38821737 0.06715221 1.82730419 678.50892818 3 singlet -761.32727812 0.12809145 3.48554522 355.70968961 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 16.5330 4.8171 1.7813 17.3123 2 16.6411 4.6762 2.3502 17.4446 3 19.8971 7.0880 2.3165 21.2486 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -2.9961 -1.5928 0.5956 3.4451 0.5313 1 -> 3 -1.6210 -0.4374 1.0475 1.9790 0.3344 2 -> 3 1.0828 0.4191 -0.6155 1.3141 0.0702 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5550 -0.5553 -0.5542 H 0.2113 0.2097 0.2131 C -0.3228 -0.3228 -0.3231 H 0.2421 0.2421 0.2421 H 0.1974 0.1972 0.1971 C 0.6007 0.6003 0.6726 N -0.7422 -0.7053 -0.7373 N -0.7006 -0.7021 -0.7029 C 0.7648 0.6849 0.7885 O -0.8956 -0.9018 -0.8511 C -0.0003 0.1313 0.2390 C -0.1751 -0.2687 -0.5814 H 0.2177 0.2186 0.2215 C -0.1027 -0.0309 0.1201 C -0.1218 -0.1690 -0.2608 H 0.2370 0.2365 0.2364 C -0.1982 -0.2315 -0.3187 H 0.2222 0.2222 0.2223 C -0.3133 -0.2975 -0.2422 H 0.2350 0.2351 0.2351 C -0.3375 -0.3121 -0.2689 H 0.2238 0.2238 0.2238 C 0.5795 0.5543 0.4792 O -0.9108 -0.9038 -0.8978 H 0.2218 0.2218 0.2218 H 0.2206 0.2213 0.2238 H 0.2020 0.2019 0.2020 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.2383 0.1332 -0.0373 0.2755 0.7537 1 -> 3 0.2148 0.0487 -0.1483 0.2655 0.3670 2 -> 3 -0.1196 -0.0495 0.0470 0.1377 0.2075 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.1775 -0.4146 0.2521 0.5167 -0.3327 1 -> 3 0.2692 -0.4921 0.1714 0.5865 0.0658 2 -> 3 -0.1168 0.2376 -0.1141 0.2883 -0.0519 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 2.1629 -0.9141 0.0455 4.8391 1.1165 -0.5805 5.5242 1 -> 3 5.2953 -3.4551 -1.9664 11.8040 2.1182 0.0516 13.6993 2 -> 3 -2.4162 1.7498 0.8840 -5.9255 -0.7998 0.1332 6.7417 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0510155876 1.52 2 0.0156744031 1.41 3 0.0084404890 1.33 4 0.0036329978 1.29 5 0.0019718158 1.26 6 0.0006944834 1.20 7 0.0003022688 1.17 8 0.0001081954 1.13 9 0.0000379721 1.01 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 67.32 sec ---------------------------- Energy calculation finished, energy: -7.613882174E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 91 Energy 7.6091E-07 Target: 1.0000E-06 converged? yes Max step 2.3966E-03 Target: 1.8000E-03 converged? no RMS step 1.0378E-04 Target: 1.2000E-03 converged? yes Max grad 8.0763E-05 Target: 4.5000E-04 converged? yes RMS grad 3.3028E-06 Target: 3.0000E-04 converged? yes Predicted step length 1.1126E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 91 is 2.783e-04 DFTD Energy: -0.2240912 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 2.61e-04 <<< >>> Purifying P... IDMP = 7.60e-08 <<< >>> Purifying P... IDMP = 1.23e-14 <<< 1 0.2781008985 -757.1713764881 -757.1713764881 0.85 ------------------------------------------------------------------------ FINAL ENERGY: -757.1713764881 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8258560825 DISPERSION CONTRIBUTION TO ENERGY: -0.2240912281 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.141071, -0.017852, 0.485716} ANGS QM DIPOLE MOMENT: {21.690954, 7.869996, 1.589649} (|D| = 23.129231) DEBYE MM DIPOLE MOMENT: {6.257281, 28.234694, -23.344309} (|D| = 37.165956) DEBYE TOT DIPOLE MOMENT: {27.948235, 36.104689, -21.754660} (|D| = 50.575861) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3902941924 -761.3902941924 0.0000838483 2.39 2 -761.3902942602 -0.0000000678 0.0000276478 1.68 3 -761.3902942678 -0.0000000076 0.0000083195 1.55 4 -761.3902942694 -0.0000000015 0.0000042881 1.46 5 -761.3902942697 -0.0000000003 0.0000038745 1.33 6 -761.3902942698 -0.0000000001 0.0000032412 1.26 7 -761.3902942699 -0.0000000001 0.0000024211 1.25 8 -761.3902942699 0.0000000000 0.0000016753 1.26 9 -761.3902942699 -0.0000000000 0.0000007579 1.26 Canonicalizing Orbitals... State Averaged Energy: -761.3902942701 Singlet state 1 energy: -761.45537491193522 Singlet state 1 weight: 0.33333333333333 0.97291570729685 X56 X57 -0.15172651529880 X56 X58 -0.11798710198451 X57 X58 -0.08776938706513 X56 A57 B58 -0.08776938706513 X56 B57 A58 -0.02317274078766 A56 X57 B58 -0.02317274078766 B56 X57 A58 Singlet state 2 energy: -761.38821882024229 Singlet state 2 weight: 0.33333333333333 0.63536779879543 X56 A57 B58 0.63536779879543 X56 B57 A58 0.23607527124280 X56 X58 0.18156714497424 A56 B57 X58 0.18156714497424 B56 A57 X58 0.14500616857327 X56 X57 0.14096322015738 A56 X57 B58 0.14096322015738 B56 X57 A58 -0.10090927979407 X57 X58 Singlet state 3 energy: -761.32728907821831 Singlet state 3 weight: 0.33333333333333 -0.64802549754502 X56 X58 -0.40931494035686 A56 X57 B58 -0.40931494035686 B56 X57 A58 0.25987640130755 A56 B57 X58 0.25987640130755 B56 A57 X58 0.22993916036478 X57 X58 0.16257426594352 X56 A57 B58 0.16257426594352 X56 B57 A58 -0.06466238826635 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.45537491 2 singlet -761.38821882 0.06715609 1.82740993 678.46966703 3 singlet -761.32728908 0.12808583 3.48539229 355.72529645 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 16.5347 4.8183 1.7799 17.3141 2 16.6407 4.6763 2.3493 17.4442 3 19.8977 7.0890 2.3161 21.2494 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -2.9962 -1.5928 0.5957 3.4452 0.5314 1 -> 3 -1.6211 -0.4375 1.0476 1.9791 0.3345 2 -> 3 1.0827 0.4192 -0.6154 1.3140 0.0701 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5550 -0.5553 -0.5542 H 0.2113 0.2097 0.2131 C -0.3228 -0.3228 -0.3231 H 0.2421 0.2421 0.2421 H 0.1974 0.1972 0.1971 C 0.6007 0.6003 0.6726 N -0.7423 -0.7053 -0.7374 N -0.7006 -0.7021 -0.7029 C 0.7649 0.6849 0.7886 O -0.8956 -0.9019 -0.8511 C -0.0002 0.1313 0.2391 C -0.1751 -0.2687 -0.5814 H 0.2178 0.2186 0.2215 C -0.1027 -0.0309 0.1201 C -0.1218 -0.1691 -0.2609 H 0.2370 0.2365 0.2364 C -0.1982 -0.2315 -0.3188 H 0.2222 0.2222 0.2223 C -0.3133 -0.2974 -0.2421 H 0.2351 0.2351 0.2351 C -0.3375 -0.3121 -0.2689 H 0.2238 0.2238 0.2238 C 0.5794 0.5543 0.4791 O -0.9108 -0.9038 -0.8978 H 0.2218 0.2218 0.2218 H 0.2206 0.2212 0.2238 H 0.2020 0.2019 0.2020 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.2383 0.1332 -0.0373 0.2756 0.7538 1 -> 3 0.2148 0.0487 -0.1483 0.2656 0.3670 2 -> 3 -0.1196 -0.0495 0.0470 0.1377 0.2075 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.1775 -0.4146 0.2521 0.5167 -0.3327 1 -> 3 0.2691 -0.4920 0.1713 0.5864 0.0658 2 -> 3 -0.1168 0.2375 -0.1141 0.2882 -0.0520 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 2.1630 -0.9150 0.0452 4.8396 1.1165 -0.5803 5.5247 1 -> 3 5.2957 -3.4563 -1.9668 11.8053 2.1181 0.0525 13.7009 2 -> 3 -2.4161 1.7497 0.8839 -5.9251 -0.7998 0.1329 6.7413 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0510174355 1.54 2 0.0156771016 1.39 3 0.0084420872 1.53 4 0.0036350807 1.28 5 0.0019730867 1.27 6 0.0006948769 1.27 7 0.0003024515 1.15 8 0.0001082577 1.09 9 0.0000380023 1.01 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 65.85 sec ---------------------------- Energy calculation finished, energy: -7.613882188E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 92 Energy 1.4540E-06 Target: 1.0000E-06 converged? no Max step 1.2415E-03 Target: 1.8000E-03 converged? yes RMS step 8.2740E-05 Target: 1.2000E-03 converged? yes Max grad 6.5574E-05 Target: 4.5000E-04 converged? yes RMS grad 3.0454E-06 Target: 3.0000E-04 converged? yes Predicted step length 2.0788E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 92 is 4.512e-04 DFTD Energy: -0.2240906 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 3.12e-04 <<< >>> Purifying P... IDMP = 1.13e-07 <<< >>> Purifying P... IDMP = 2.38e-14 <<< 1 0.2781483354 -757.1713628347 -757.1713628347 0.90 ------------------------------------------------------------------------ FINAL ENERGY: -757.1713628347 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8258424291 DISPERSION CONTRIBUTION TO ENERGY: -0.2240906104 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.141071, -0.017852, 0.485716} ANGS QM DIPOLE MOMENT: {21.691132, 7.871239, 1.588615} (|D| = 23.129749) DEBYE MM DIPOLE MOMENT: {6.258226, 28.233580, -23.343275} (|D| = 37.164619) DEBYE TOT DIPOLE MOMENT: {27.949358, 36.104819, -21.754660} (|D| = 50.576573) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3903043503 -761.3903043503 0.0001112714 2.52 2 -761.3903044542 -0.0000001039 0.0000386530 1.66 3 -761.3903044658 -0.0000000115 0.0000162875 1.79 4 -761.3903044676 -0.0000000019 0.0000038037 1.39 5 -761.3903044679 -0.0000000002 0.0000010287 1.28 6 -761.3903044679 -0.0000000001 0.0000003905 1.24 Canonicalizing Orbitals... State Averaged Energy: -761.3903044680 Singlet state 1 energy: -761.45538722627407 Singlet state 1 weight: 0.33333333333333 0.97291904489158 X56 X57 -0.15173419130418 X56 X58 -0.11797894206662 X57 X58 -0.08775094958133 X56 A57 B58 -0.08775094958133 X56 B57 A58 -0.02316851950557 A56 X57 B58 -0.02316851950557 B56 X57 A58 Singlet state 2 energy: -761.38822390425617 Singlet state 2 weight: 0.33333333333333 0.63536957444363 X56 A57 B58 0.63536957444363 X56 B57 A58 0.23606685959318 X56 X58 0.18158324304907 A56 B57 X58 0.18158324304907 B56 A57 X58 0.14498408146286 X56 X57 0.14095614430182 A56 X57 B58 0.14095614430182 B56 X57 A58 -0.10090016908570 X57 X58 Singlet state 3 energy: -761.32730227346951 Singlet state 3 weight: 0.33333333333333 -0.64805729480176 X56 X58 -0.40932193716012 A56 X57 B58 -0.40932193716012 B56 X57 A58 0.25981946463265 A56 B57 X58 0.25981946463265 B56 A57 X58 0.22994100181822 X57 X58 0.16258075763185 X56 A57 B58 0.16258075763185 X56 B57 A58 -0.06467354905786 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.45538723 2 singlet -761.38822390 0.06716332 1.82760668 678.39662782 3 singlet -761.32730227 0.12808495 3.48536832 355.72774297 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 16.5346 4.8194 1.7795 17.3144 2 16.6399 4.6770 2.3490 17.4436 3 19.8974 7.0898 2.3158 21.2493 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -2.9964 -1.5928 0.5958 3.4453 0.5315 1 -> 3 -1.6210 -0.4375 1.0476 1.9790 0.3344 2 -> 3 1.0828 0.4192 -0.6154 1.3141 0.0701 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5550 -0.5553 -0.5542 H 0.2113 0.2097 0.2131 C -0.3228 -0.3229 -0.3231 H 0.2422 0.2422 0.2422 H 0.1974 0.1972 0.1970 C 0.6007 0.6002 0.6726 N -0.7423 -0.7053 -0.7374 N -0.7006 -0.7021 -0.7029 C 0.7649 0.6850 0.7886 O -0.8957 -0.9019 -0.8511 C -0.0002 0.1313 0.2391 C -0.1751 -0.2687 -0.5814 H 0.2178 0.2186 0.2215 C -0.1027 -0.0309 0.1201 C -0.1219 -0.1691 -0.2609 H 0.2370 0.2365 0.2364 C -0.1982 -0.2316 -0.3188 H 0.2222 0.2222 0.2223 C -0.3133 -0.2974 -0.2421 H 0.2351 0.2351 0.2351 C -0.3374 -0.3120 -0.2689 H 0.2238 0.2238 0.2238 C 0.5794 0.5542 0.4790 O -0.9107 -0.9037 -0.8978 H 0.2218 0.2218 0.2218 H 0.2206 0.2212 0.2238 H 0.2020 0.2019 0.2020 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.2383 0.1332 -0.0373 0.2756 0.7539 1 -> 3 0.2148 0.0487 -0.1483 0.2655 0.3670 2 -> 3 -0.1196 -0.0495 0.0470 0.1377 0.2075 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.1775 -0.4147 0.2521 0.5167 -0.3327 1 -> 3 0.2691 -0.4920 0.1713 0.5864 0.0657 2 -> 3 -0.1168 0.2375 -0.1141 0.2882 -0.0520 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 2.1632 -0.9154 0.0451 4.8400 1.1166 -0.5802 5.5253 1 -> 3 5.2956 -3.4565 -1.9668 11.8052 2.1180 0.0528 13.7008 2 -> 3 -2.4159 1.7498 0.8839 -5.9247 -0.7997 0.1328 6.7409 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0510195239 1.51 2 0.0156783092 1.47 3 0.0084425545 1.33 4 0.0036353412 1.33 5 0.0019732532 1.24 6 0.0006949002 1.19 7 0.0003024714 1.12 8 0.0001082584 1.09 9 0.0000380028 1.06 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 62.87 sec ---------------------------- Energy calculation finished, energy: -7.613882239E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 93 Energy 5.0840E-06 Target: 1.0000E-06 converged? no Max step 2.0126E-03 Target: 1.8000E-03 converged? no RMS step 1.5459E-04 Target: 1.2000E-03 converged? yes Max grad 1.1167E-04 Target: 4.5000E-04 converged? yes RMS grad 3.7131E-06 Target: 3.0000E-04 converged? yes Predicted step length 5.2553E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 93 is 1.142e-03 DFTD Energy: -0.2240880 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 5.40e-04 <<< >>> Purifying P... IDMP = 3.99e-07 <<< >>> Purifying P... IDMP = 2.55e-15 <<< 1 0.2789004096 -757.1713747708 -757.1713747708 0.86 ------------------------------------------------------------------------ FINAL ENERGY: -757.1713747708 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8258543652 DISPERSION CONTRIBUTION TO ENERGY: -0.2240880150 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.141072, -0.017853, 0.485716} ANGS QM DIPOLE MOMENT: {21.693010, 7.874787, 1.583466} (|D| = 23.132365) DEBYE MM DIPOLE MOMENT: {6.259613, 28.228353, -23.336875} (|D| = 37.156862) DEBYE TOT DIPOLE MOMENT: {27.952623, 36.103140, -21.753409} (|D| = 50.576642) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3903190704 -761.3903190704 0.0002908718 2.42 2 -761.3903198214 -0.0000007511 0.0000986608 1.88 3 -761.3903199081 -0.0000000866 0.0000422505 1.57 4 -761.3903199273 -0.0000000192 0.0000168295 1.53 5 -761.3903199325 -0.0000000052 0.0000144792 1.82 6 -761.3903199349 -0.0000000024 0.0000124143 1.44 7 -761.3903199372 -0.0000000023 0.0000091324 1.44 8 -761.3903199388 -0.0000000016 0.0000056293 1.42 9 -761.3903199393 -0.0000000005 0.0000030418 1.31 10 -761.3903199394 -0.0000000001 0.0000013693 1.39 11 -761.3903199394 0.0000000001 0.0000006672 1.21 Canonicalizing Orbitals... State Averaged Energy: -761.3903199399 Singlet state 1 energy: -761.45540679714395 Singlet state 1 weight: 0.33333333333333 0.97292518021489 X56 X57 -0.15177462830504 X56 X58 -0.11793505435624 X57 X58 -0.08770390782121 X56 A57 B58 -0.08770390782121 X56 B57 A58 -0.02319836619427 A56 X57 B58 -0.02319836619427 B56 X57 A58 Singlet state 2 energy: -761.38822479070234 Singlet state 2 weight: 0.33333333333333 0.63535194577778 X56 A57 B58 0.63535194577778 X56 B57 A58 0.23612223609752 X56 X58 0.18159314135733 A56 B57 X58 0.18159314135733 B56 A57 X58 0.14495307614631 X56 X57 0.14098395862560 A56 X57 B58 0.14098395862560 B56 X57 A58 -0.10092380379909 X57 X58 Singlet state 3 energy: -761.32732823199399 Singlet state 3 weight: 0.33333333333333 -0.64803593391037 X56 X58 -0.40939134866023 A56 X57 B58 -0.40939134866023 B56 X57 A58 0.25969143182839 A56 B57 X58 0.25969143182839 B56 A57 X58 0.22988554034700 X57 X58 0.16268048055306 X56 A57 B58 0.16268048055306 X56 B57 A58 -0.06473296647370 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.45540680 2 singlet -761.38822479 0.06718201 1.82811511 678.20795453 3 singlet -761.32732823 0.12807857 3.48519451 355.74548416 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 16.5389 4.8243 1.7742 17.3193 2 16.6402 4.6796 2.3445 17.4439 3 19.8970 7.0932 2.3141 21.2499 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -2.9967 -1.5927 0.5965 3.4457 0.5318 1 -> 3 -1.6215 -0.4378 1.0481 1.9798 0.3347 2 -> 3 1.0823 0.4193 -0.6150 1.3135 0.0700 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5550 -0.5553 -0.5542 H 0.2113 0.2096 0.2131 C -0.3229 -0.3229 -0.3231 H 0.2422 0.2422 0.2422 H 0.1974 0.1972 0.1971 C 0.6007 0.6002 0.6726 N -0.7423 -0.7053 -0.7374 N -0.7007 -0.7021 -0.7030 C 0.7650 0.6850 0.7887 O -0.8957 -0.9019 -0.8512 C -0.0002 0.1313 0.2391 C -0.1753 -0.2687 -0.5814 H 0.2178 0.2186 0.2215 C -0.1025 -0.0306 0.1202 C -0.1220 -0.1693 -0.2613 H 0.2370 0.2365 0.2364 C -0.1983 -0.2316 -0.3189 H 0.2222 0.2222 0.2223 C -0.3133 -0.2974 -0.2416 H 0.2351 0.2351 0.2351 C -0.3372 -0.3118 -0.2688 H 0.2238 0.2238 0.2239 C 0.5792 0.5541 0.4789 O -0.9109 -0.9038 -0.8978 H 0.2218 0.2218 0.2218 H 0.2206 0.2212 0.2238 H 0.2020 0.2019 0.2020 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.2384 0.1333 -0.0373 0.2757 0.7540 1 -> 3 0.2148 0.0487 -0.1484 0.2656 0.3671 2 -> 3 -0.1195 -0.0495 0.0470 0.1376 0.2074 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.1775 -0.4147 0.2519 0.5167 -0.3327 1 -> 3 0.2687 -0.4917 0.1710 0.5859 0.0656 2 -> 3 -0.1166 0.2373 -0.1139 0.2879 -0.0520 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 2.1643 -0.9192 0.0439 4.8445 1.1166 -0.5787 5.5301 1 -> 3 5.2978 -3.4629 -1.9688 11.8130 2.1183 0.0564 13.7103 2 -> 3 -2.4158 1.7503 0.8838 -5.9241 -0.7996 0.1316 6.7404 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0510221285 1.44 2 0.0156867327 1.41 3 0.0084502818 1.36 4 0.0036453638 1.31 5 0.0019791283 1.29 6 0.0006965966 1.21 7 0.0003031966 1.12 8 0.0001085442 1.11 9 0.0000381611 0.99 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 70.45 sec ---------------------------- Energy calculation finished, energy: -7.613882248E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 94 Energy 8.8645E-07 Target: 1.0000E-06 converged? yes Max step 5.0689E-03 Target: 1.8000E-03 converged? no RMS step 3.9082E-04 Target: 1.2000E-03 converged? yes Max grad 3.5076E-04 Target: 4.5000E-04 converged? yes RMS grad 8.5533E-06 Target: 3.0000E-04 converged? yes Predicted step length 1.8910E-02 Trust radius 5.0000E-01 Converting HDLC to Cartesians RMSD coordinate change for step 94 is 3.781e-04 DFTD Energy: -0.2240899 hartree *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ Initial temperature is 0.300000 >>> Purifying P... IDMP = 5.77e-04 <<< >>> Purifying P... IDMP = 4.28e-07 <<< >>> Purifying P... IDMP = 3.25e-13 <<< >>> Purifying P... IDMP = 8.88e-16 <<< 1 0.2784186153 -757.1713124898 -757.1713124898 0.88 ------------------------------------------------------------------------ FINAL ENERGY: -757.1713124898 a.u. Fractional Occupation Entropy: 2.1815986481 Mermin Free Energy: -757.8257920843 DISPERSION CONTRIBUTION TO ENERGY: -0.2240898711 a.u. HOMO-LUMO GAP: 0.000 eV CENTER OF MASS: {0.141071, -0.017853, 0.485716} ANGS QM DIPOLE MOMENT: {21.692127, 7.875863, 1.584431} (|D| = 23.131969) DEBYE MM DIPOLE MOMENT: {6.261344, 28.227633, -23.333656} (|D| = 37.154585) DEBYE TOT DIPOLE MOMENT: {27.953470, 36.103496, -21.749225} (|D| = 50.575564) DEBYE Running Mulliken population analysis... Active Space Parameters -------------------------------------------- Number of closed orbitals: 55 Number of active orbitals: 3 Number of virtual orbitals: 204 Number of molecular orbitals: 262 Number of basis functions: 262 Number of active electrons: 4 Number of alpha electrons: 2 Number of beta electrons: 2 Orbital Energy Occupation ----------------------------------------- 54 0.000000 1.000000 55 0.000000 1.000000 56 0.000000 0.666667 57 0.000000 0.666667 58 0.000000 0.666667 59 0.000000 0.000000 60 0.000000 0.000000 CAS Parameters -------------------------------------------- Number of determinants: 9 Number of singlet CSFs: 6 Number of doublet CSFs: 0 Number of triplet CSFs: 3 Number of quartet CSFs: 0 Number of quintet CSFs: 0 Number of sextet CSFs: 0 Number of septet CSFs: 0 Number of singlet states: 3 Number of doublet states: 0 Number of triplet states: 0 Number of quartet states: 0 Number of quintet states: 0 Number of sextet states: 0 Number of septet states: 0 Using the hard-coded solver Starting Two-Step Algorithm Iter CASSCF Energy Energy Change Max Orb. Grad. Time (s) ----------------------------------------------------------------------------------------- 1 -761.3903209261 -761.3903209261 0.0001369797 2.48 2 -761.3903211206 -0.0000001945 0.0000567796 1.85 3 -761.3903211424 -0.0000000218 0.0000236678 1.45 4 -761.3903211481 -0.0000000057 0.0000124501 1.40 5 -761.3903211504 -0.0000000023 0.0000110900 1.37 6 -761.3903211518 -0.0000000015 0.0000090951 1.55 7 -761.3903211531 -0.0000000012 0.0000065502 1.33 8 -761.3903211539 -0.0000000009 0.0000038277 1.47 9 -761.3903211543 -0.0000000003 0.0000020254 1.27 10 -761.3903211544 -0.0000000001 0.0000007534 1.29 Canonicalizing Orbitals... State Averaged Energy: -761.3903211542 Singlet state 1 energy: -761.45541550525411 Singlet state 1 weight: 0.33333333333333 0.97293599870392 X56 X57 -0.15173466732411 X56 X58 -0.11795053230217 X57 X58 -0.08767507651170 X56 A57 B58 -0.08767507651170 X56 B57 A58 -0.02316979495629 A56 X57 B58 -0.02316979495629 B56 X57 A58 Singlet state 2 energy: -761.38822532214817 Singlet state 2 weight: 0.33333333333333 0.63537320127356 X56 A57 B58 0.63537320127356 X56 B57 A58 0.23602642378336 X56 X58 0.18162446282575 A56 B57 X58 0.18162446282575 B56 A57 X58 0.14488289351614 X56 X57 0.14098484822017 A56 X57 B58 0.14098484822017 B56 X57 A58 -0.10086584555924 X57 X58 Singlet state 3 energy: -761.32732263511298 Singlet state 3 weight: 0.33333333333333 -0.64812309458877 X56 X58 -0.40937363407868 A56 X57 B58 -0.40937363407868 B56 X57 A58 0.25962270051091 A56 B57 X58 0.25962270051091 B56 A57 X58 0.22993074070224 X57 X58 0.16263313045766 X56 A57 B58 0.16263313045766 X56 B57 A58 -0.06471321887495 X56 X57 Root Mult. Total Energy (a.u.) Ex. Energy (a.u.) Ex. Energy (eV) Ex. Energy (nm) ------------------------------------------------------------------------------------------------- 1 singlet -761.45541551 2 singlet -761.38822532 0.06719018 1.82833760 678.12542047 3 singlet -761.32732264 0.12809287 3.48558376 355.70575567 Singlet state dipole moments: Root Dx Dy Dz |D| (Debye) ------------------------------------------------------------ 1 16.5338 4.8235 1.7769 17.3144 2 16.6386 4.6807 2.3466 17.4430 3 19.8948 7.0927 2.3141 21.2477 Singlet state electronic transitions: Transition Tx Ty Tz |T| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 -2.9967 -1.5928 0.5963 3.4457 0.5318 1 -> 3 -1.6209 -0.4376 1.0478 1.9791 0.3345 2 -> 3 1.0826 0.4193 -0.6153 1.3140 0.0701 Singlet state Mulliken charges: Atom Root 1 Root 2 Root 3 ------------------------------------ C -0.5550 -0.5553 -0.5542 H 0.2113 0.2096 0.2131 C -0.3229 -0.3229 -0.3232 H 0.2422 0.2422 0.2422 H 0.1974 0.1972 0.1971 C 0.6007 0.6002 0.6726 N -0.7423 -0.7053 -0.7374 N -0.7007 -0.7021 -0.7029 C 0.7650 0.6850 0.7887 O -0.8957 -0.9020 -0.8512 C -0.0002 0.1314 0.2391 C -0.1752 -0.2688 -0.5814 H 0.2178 0.2186 0.2215 C -0.1026 -0.0308 0.1202 C -0.1220 -0.1692 -0.2611 H 0.2370 0.2365 0.2364 C -0.1983 -0.2317 -0.3189 H 0.2222 0.2222 0.2223 C -0.3133 -0.2974 -0.2419 H 0.2351 0.2351 0.2351 C -0.3373 -0.3119 -0.2688 H 0.2238 0.2238 0.2238 C 0.5792 0.5541 0.4789 O -0.9106 -0.9036 -0.8976 H 0.2218 0.2218 0.2218 H 0.2206 0.2212 0.2238 H 0.2020 0.2019 0.2020 Singlet state velocity transition dipole moments: Transition Px Py Pz |P| Osc. (a.u.) ----------------------------------------------------------------- 1 -> 2 0.2385 0.1333 -0.0373 0.2757 0.7542 1 -> 3 0.2148 0.0487 -0.1483 0.2655 0.3670 2 -> 3 -0.1196 -0.0495 0.0470 0.1377 0.2075 Singlet state magnetic transition dipole moments and rotational strengths: Transition Lx Ly Lz |L| R(vel) (a.u.) -------------------------------------------------------------------- 1 -> 2 0.1776 -0.4148 0.2520 0.5168 -0.3326 1 -> 3 0.2689 -0.4920 0.1711 0.5862 0.0656 2 -> 3 -0.1167 0.2374 -0.1140 0.2881 -0.0520 Singlet state electric transition quadrupole moments (Cartesian): Transition Qxy Qxy Qyz Qxx Qyy Qzz norm (a.u.) -------------------------------------------------------------------------------------------- 1 -> 2 2.1642 -0.9174 0.0446 4.8432 1.1168 -0.5797 5.5288 1 -> 3 5.2962 -3.4593 -1.9675 11.8079 2.1180 0.0545 13.7041 2 -> 3 -2.4154 1.7503 0.8838 -5.9241 -0.7993 0.1322 6.7402 Coupled Perturbed Equations: Beginning PCG: Iter Residual Time (s) ------------------------------------------------------ 1 0.0510245943 1.63 2 0.0156815093 1.70 3 0.0084449216 1.33 4 0.0036384371 1.28 5 0.0019751346 1.23 6 0.0006953773 1.19 7 0.0003026857 1.13 8 0.0001083444 1.07 9 0.0000380627 1.21 Converged in 9 iterations: Total CASSCF Time ---------------------------- Total Time: 68.85 sec ---------------------------- Energy calculation finished, energy: -7.613882253E+02 Converting Cartesians to HDLC Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 95 Energy 5.3145E-07 Target: 1.0000E-06 converged? yes Max step 1.6443E-03 Target: 1.8000E-03 converged? yes RMS step 1.4063E-04 Target: 1.2000E-03 converged? yes Max grad 8.7469E-05 Target: 4.5000E-04 converged? yes RMS grad 3.4292E-06 Target: 3.0000E-04 converged? yes Converged! converged Destroying all HDLC residues DL-FIND Report: =============== Optimisation algorithm: L-BFGS Number of steps in L-BFGS memory ............... 50 Trust radius based on energy Maximum step length ............................ 5.000E-01 Coordinate system: Hybrid delocalised internal coordinates (HDLC) Number of atoms ................................ 6028 Number of input geometries ..................... 2 Variables to be optimised ...................... 18082 Restart information is written every ........... 10 steps This run has not been restarted. Number of energy evaluations on this processor . 95 Number of steps ................................ 95 Number of accepted steps / line searches ....... 95 Timing report ============= Module CPU time Wall clock time Total ................................. 7108.055 (100.00%) 7026.000 (100.00%) seconds Energy and Gradient ................... 6748.510 ( 94.94%) 6945.000 ( 98.85%) seconds Step direction ........................ 1.541 ( 0.02%) 3.000 ( 0.04%) seconds Coordinate transformation ............. 11.029 ( 0.16%) 14.000 ( 0.20%) seconds Checkpoint file I/O ................... 0.814 ( 0.01%) 7.000 ( 0.10%) seconds XYZ-file I/O .......................... 0.000 ( 0.00%) 0.000 ( 0.00%) seconds Maximum memory usage ........................... 1.8242E+04 kB Writing out molden info 0.01218494648856 0.00510022650664 0.00671709029704 0.00811366516805 0.00647893406375 0.00589063701402 0.01560285018961 0.00321453540588 0.00670247961286 0.02758487591000 0.00230397947426 0.00299293299432 0.00939456810433 0.00200971423508 0.00289994132855 0.01498488683901 0.00716421658067 0.00386857516763 0.01738431503903 0.01271855050052 -0.01336275076289 0.01312950500632 0.00312915243359 0.01078580601609 0.00667432837624 0.00073990257144 0.01978928803439 0.00751541589776 0.00494124346423 0.03013998735737 0.00518821976345 0.00666053103538 0.00153639116815 -0.00253495941067 0.00864847262076 -0.01029506192575 -0.00164576890196 -0.00277134148912 -0.01298938289577 -0.00662764932876 0.00720745387545 -0.00312464956023 -0.00396340307147 0.00969843369069 0.00883555006853 -0.00939994941627 0.01114212110151 0.00775820451216 0.00173084741813 -0.01018137148776 -0.00572102562099 0.00165414613244 -0.01002323301472 -0.01026714869597 0.00481846535484 0.00887565050508 0.00994005253761 0.00585708834286 0.01012899702177 0.01215297291747 0.00293096026284 -0.01039028140540 -0.00500906561474 -0.00073212820965 -0.01136276792560 -0.01261008067529 0.01408731595474 0.00555253512801 -0.00161442775235 0.03138334851824 0.01248163963514 0.00028561694604 0.01258446193712 0.00746863450581 0.00916968391301 0.01089416924827 0.00036869535452 0.00702953932308 0.01264890712090 0.00666281009373 0.00791705117525 Total processing time: 7025.85 sec Job finished: Sat Mar 7 15:31:48 2020