Orca 5.0.4 RELEASE 1 2 3 20s14p4d2f1g 15s8p3d2f1g 7s3p2d1f 9s6p4d2f1g 7s4p3d2f1g 4s3p2d1f 0 1 2 3 4 5 6 7 8 9 10 11 12 S C C C C C C H H H H H H 1 2 2 2 2 2 2 3 3 3 3 3 3 104.1292 AuxInfo=1/0/N:5,4,6,3,7,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:13nSC3C3C3C3C3C3HHHHHH/rB:s1;s2;s3;s4;s5;s2s6;s1;s3;s4;s5;s6;s7;/rC:2.0872,-.4104,-.2487;.5029,-.0422,-.0522;-.413,-1.1976,-.0567;-1.7401,-.9846,.0928;-2.2137,.3489,.2513;-1.3434,1.4898,.2629;-.0125,1.3159,.116;2.6329,.8276,-.2005;-.0111,-2.1989,-.1802;-2.4419,-1.8095,.0934;-3.2819,.5125,.3701;-1.7668,2.479,.389;.6683,2.1599,.1205; Method DFT(GTOs) Exchange B88 XAlpha 0.666667 XBeta 0.004200 Correlation LYP LDAOpt VWN-5 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.690000 ScalDFX 0.310000 ScalDFC 0.540000 ScalLDAC 0.540000 Perturbative correction 1.000000 Density functional embedding theory OFF NL short-range parameter 12.000000 RI-approximation to the Coulomb term is turned on functions 411 RIJ-COSX (HFX calculated with COS-X)) on IntName C6H6S_sp_orca HFTyp RHF Charge 2 Mult 1 NEL 56 Dim 592 ENuc 321.4727182268 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF on SOSCFMaxIt 150 SOSCFStart 0.003300 CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 250 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 Smallest eigenvalue 7.987e-06 Time for diagonalization 0.068 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.052 sec Total time needed 0.121 sec 16 6 6 6 6 6 6 1 1 1 1 1 1 104.1292 AuxInfo=1/0/N:5,4,6,3,7,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:13nSC3C3C3C3C3C3HHHHHH/rB:s1;s2;s3;s4;s5;s2s6;s1;s3;s4;s5;s6;s7;/rC:2.0872,-.4104,-.2486;.5029,-.0422,-.0522;-.413,-1.1976,-.0567;-1.7401,-.9846,.0928;-2.2137,.3489,.2513;-1.3434,1.4898,.2629;-.0125,1.3159,.116;2.6329,.8276,-.2005;-.0111,-2.1989,-.1802;-2.4419,-1.8095,.0934;-3.2819,.5125,.3701;-1.7668,2.479,.389;.6683,2.1599,.1205; 2 1 SP DSD-BLYP D3BJ def2-QZVPP def2-QZVPP/C def2/J TightSCF output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 8 104.1292 AuxInfo=1/0/N:5,4,6,3,7,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:13nSC3C3C3C3C3C3HHHHHH/rB:s1;s2;s3;s4;s5;s2s6;s1;s3;s4;s5;s6;s7;/rC:2.0872,-.4104,-.2487;.5029,-.0422,-.0522;-.413,-1.1976,-.0567;-1.7401,-.9846,.0928;-2.2137,.3489,.2513;-1.3434,1.4898,.2629;-.0125,1.3159,.116;2.6329,.8276,-.2005;-.0111,-2.1989,-.1802;-2.4419,-1.8095,.0934;-3.2819,.5125,.3701;-1.7668,2.479,.389;.6683,2.1599,.1205; -628.67329139 321.47271823 -950.14600962 -1474.61034456 524.46433493 -1256.41645809 627.74316670 2.00148170 28.000031769631 28.000031769631 56.000063539263 -17.908485317247 -1.075631974487 -18.984117291735 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2483.2356 -308.6264 -307.5715 -306.5909 -306.4269 -305.6745 -305.5483 -246.2719 -186.1322 -186.1113 -186.0304 -40.2017 -38.0315 -36.3397 -34.5414 -31.3956 -30.9433 -28.2105 -27.2167 -26.5214 -25.4966 -25.2336 -23.8818 -23.7533 -23.1801 -22.6905 -20.9357 -19.5949 -13.7935 -9.2030 -8.2985 -7.7712 -6.2083 -5.8286 -5.1683 -5.0424 -4.6989 -4.4742 -4.2596 -3.9870 -3.6927 -3.5264 -3.1123 -2.9277 -2.4146 -2.3858 -2.2166 -1.9315 -1.7347 -1.3631 -1.3246 -1.2367 -1.0298 -0.5851 -0.3668 0.0668 0.2599 0.4436 0.4915 0.7368 1.2928 2.0074 2.0366 2.0754 2.3502 2.8903 3.0678 3.5448 3.9273 4.2984 4.7260 4.8877 4.9975 5.2453 5.3772 5.8522 6.3420 6.4649 6.6519 6.7946 7.2500 7.3134 7.6215 8.0405 8.5670 8.6918 8.7182 9.2174 9.6918 9.9383 10.3138 10.4310 11.3171 11.8774 11.9406 12.4060 12.7303 12.9539 13.2811 13.6407 13.8444 14.0114 14.0739 14.5455 15.0116 15.5392 15.9791 16.3705 16.5935 17.1940 17.3540 17.3665 17.4730 17.6233 17.9989 18.0290 18.4208 18.4425 18.5770 18.9107 19.2391 19.8621 19.8951 20.1861 20.4446 20.8914 20.9635 21.2282 21.2788 21.3247 22.4180 22.4667 22.6705 23.1606 23.2137 23.4415 24.1362 24.7192 24.8014 25.1745 25.3700 25.7613 26.3685 26.8808 27.1927 27.5252 27.8178 28.5292 28.7743 28.8548 29.4221 30.6023 31.4819 32.0156 33.0763 33.1380 34.5397 34.6282 35.3741 35.7896 36.3313 36.9710 37.0453 37.3163 37.5626 37.8005 38.9628 39.0531 39.7303 40.3380 40.3978 40.9140 41.2499 41.4156 42.0336 42.5132 42.6882 43.1952 43.3671 43.5179 43.7456 45.1983 45.3683 45.7054 45.9201 46.2307 46.8027 46.9114 47.4145 47.6427 47.6612 47.9741 48.3264 48.5778 49.0866 49.7614 49.9613 50.8871 50.9544 51.1423 51.8939 52.0755 52.0929 52.5046 53.1983 53.8708 54.0319 54.0527 54.4835 54.8999 55.1348 55.1606 55.3866 55.9717 56.3718 56.9432 57.3942 57.6697 58.5218 58.7423 59.0497 59.7969 59.9827 60.1834 60.4569 60.6460 60.8752 61.1448 61.4638 61.5895 61.9262 62.4461 63.6370 63.7531 63.9396 64.3099 64.4433 64.6852 65.0041 65.0682 65.3123 65.6597 65.8112 66.3447 66.6892 67.3509 67.3730 67.8246 68.3437 68.5913 68.8423 69.0922 69.4629 69.8757 69.9300 70.6489 70.8039 70.8876 71.3623 71.4576 72.2631 73.2123 73.2311 73.3938 73.8314 75.2633 76.3412 76.5154 76.8714 77.6565 77.7447 77.9526 78.3607 79.4529 79.6558 80.8293 81.1408 81.8475 82.2916 82.5654 82.9425 83.4131 83.6674 84.5587 84.9415 85.9030 86.3416 86.6625 87.4638 87.8059 88.0035 88.4523 89.0760 89.1091 89.2166 89.5900 90.3711 90.7320 90.9806 91.1579 92.2212 93.0456 93.4415 94.1236 95.2807 95.7025 97.0222 97.3599 98.4888 99.5216 99.8590 100.0976 101.4749 102.4088 103.1354 103.6839 103.8118 104.7637 105.1809 105.7852 106.0667 107.0979 107.6751 108.4604 110.7653 111.3972 113.7436 114.7053 116.0041 117.9842 118.1505 119.3124 120.4923 121.5243 123.7210 123.8935 125.7493 126.9095 127.1310 127.5872 128.4362 129.1455 130.5510 131.1980 131.3973 132.5712 132.7324 133.2157 134.4452 135.2318 135.3939 135.5719 136.8386 138.3931 138.8839 139.2249 140.1963 140.7607 141.3083 141.6798 142.5618 143.1271 143.1912 143.4828 144.6386 145.1403 146.1043 146.7601 147.5309 148.7836 148.8147 149.3329 149.5144 149.8209 151.3894 151.9057 152.8295 152.9176 153.0119 153.3122 153.4651 155.1374 155.2759 155.9060 156.5581 157.1457 157.1769 158.1999 158.5305 158.6283 159.3078 159.7647 159.9049 160.5973 160.9093 161.0086 161.0614 161.3237 161.5515 162.2199 163.0233 163.7803 164.0605 164.7106 164.8798 164.9833 165.1354 165.6489 165.6998 165.7365 166.3098 167.0130 167.7640 168.3084 168.7798 168.9289 169.0758 169.2363 169.2760 169.8817 170.8483 170.8726 172.0155 172.6659 172.8750 173.0983 173.9615 174.7275 174.8416 175.1495 175.1864 175.5194 176.5392 176.7674 177.1927 177.4778 177.7231 178.4792 178.5616 178.8553 180.0031 180.4326 180.7654 181.1447 181.5972 183.0816 183.2570 184.2260 184.3010 185.1698 185.8045 185.9791 186.8159 187.8174 188.2616 188.4537 189.5390 190.5280 191.7940 193.7783 194.8629 195.5955 196.0237 196.2804 196.6174 197.5638 198.3178 198.7497 199.2119 199.5142 200.2360 200.6944 200.7088 202.4506 204.0839 204.2116 204.8705 204.9663 206.4811 207.0107 208.4733 208.5355 209.5515 210.0048 210.2927 210.7510 212.1269 212.2460 212.5375 212.8064 213.7779 213.8515 214.6605 215.3457 215.5241 215.9790 216.7396 216.7827 217.0988 217.2608 218.0174 218.7638 219.0463 219.0523 219.8696 220.5837 220.8123 221.5021 221.9613 222.1683 223.6900 223.8909 224.5842 224.9576 225.2975 226.4052 227.1665 227.7926 228.5885 229.9061 230.2923 230.3651 230.6235 230.6849 231.2260 232.6655 233.1750 234.3717 234.4482 235.2061 235.5675 236.0738 236.9616 237.3260 237.5220 238.8655 239.7812 240.4032 243.0387 247.4680 249.5170 250.3733 253.4214 255.4669 256.0041 257.0591 259.0847 260.2804 261.7202 262.0089 262.9337 263.4353 263.9639 264.1422 265.0207 267.1047 268.5751 269.8378 272.0089 273.6418 274.8359 278.8885 283.1033 284.2938 284.9184 288.3450 289.0528 294.2949 311.6718 325.7792 336.9489 342.7298 348.9126 355.4222 677.4216 762.0949 773.2160 776.9504 785.7963 789.9994 795.5552 801.0280 802.2260 806.6956 2308.3979 4025.1520 4035.6001 4039.1960 4046.9751 4057.3270 4063.3517 12343.5635 2.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 S C C C C C C H H H H H H 0.458629 0.168107 0.057599 -0.031713 0.167942 -0.021646 0.036957 0.205834 0.179083 0.195115 0.221649 0.192133 0.170312 0 1 2 3 4 5 6 7 8 9 10 11 12 S C C C C C C H H H H H H 1.248686 -0.263440 0.197704 0.184840 0.372203 0.195045 0.187972 -0.104089 -0.007219 -0.006290 0.013520 -0.006024 -0.012909 0 1 2 3 4 5 6 7 8 9 10 11 12 S C C C C C C H H H H H H 15.5414 5.8319 5.9424 6.0317 5.8321 6.0216 5.9630 0.7942 0.8209 0.8049 0.7784 0.8079 0.8297 16.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4586 0.1681 0.0576 -0.0317 0.1679 -0.0216 0.0370 0.2058 0.1791 0.1951 0.2216 0.1921 0.1703 2.8735 3.7495 3.7036 3.8125 3.5619 3.8064 3.7501 0.9685 0.9652 0.9629 0.9403 0.9628 0.9684 2.8735 3.7495 3.7036 3.8125 3.5619 3.8064 3.7501 0.9685 0.9652 0.9629 0.9403 0.9628 0.9684 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 1.6738 0.9366 0.9744 0.9970 1.5732 0.1213 0.9387 1.1665 0.9372 1.1262 0.9281 1.5979 0.9373 0.9425 0 1 0 7 1 2 1 6 2 3 2 4 2 8 3 4 3 9 4 5 4 10 5 6 5 11 6 12 -629.237936150 -0.010151588 -629.248087738219 -4.00063 3.77600 -0.22462 1.86057 -1.39229 0.46828 0.56276 -0.50221 0.06055 0.52289 1.32908