Orca 5.0.2 RELEASE 1 2 3 4 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 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 O O O N N N N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 1 1 1 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 386.2590999999997 AuxInfo=1/0/N:12,13,14,30,29,27,28,24,25,26,23,21,20,19,17,16,18,22,15,11,5,4,8,7,10,9,6,3,2,1/E:(1,2,3)(6,7)(9,10)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,23.2,24.2,25.2,26.2,28.1/rA:53nOOO1NN2NN2N2N2N2CCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;;s6;s8s9;s1;s11;s11;s11;s1s3s4;s4s5;s5;s7;s18;s2s17;s16;s6s8s18;s17;s21s23;s19;s19;s25;s26;s27s28;s6;s12;s12;s12;s13;s13;s13;s14;s14;s14;s4;s20;s20;s21;s23;s24;s25;s26;s27;s28;s29;s30;s30;s30;/rC:-4.857,1.0452,-.1304;1.96,-1.8281,-1.1523;-4.6857,-.4955,1.5152;-3.1385,-.3099,-.1551;-1.2642,-1.425,-.7532;3.9291,-1.2395,1.077;1.9264,-.4844,-1.2691;5.2322,-.9066,-.5885;5.0799,-1.8319,1.3444;5.847,-1.625,.3476;-6.1128,1.6465,.3075;-6.3547,2.7223,-.7419;-7.2429,.6278,.2709;-5.9568,2.2868,1.6796;-4.2801,.0385,.5079;-2.2395,-1.3245,.1423;-.337,-2.3632,-.607;2.9524,.0946,-.7837;3.0421,1.5623,-.8652;.7537,-2.4145,-1.6386;-2.3243,-2.1666,1.2537;4.0278,-.6729,-.1279;-.339,-3.2552,.4547;-1.352,-3.1392,1.3936;4.2423,2.2237,-.6101;1.9145,2.3156,-1.2076;4.3169,3.6066,-.7057;1.9944,3.6931,-1.2985;3.1968,4.346,-1.0499;2.809,-1.2959,1.9891;-6.4531,2.293,-1.7404;-5.545,3.4538,-.7597;-7.2786,3.2553,-.5179;-7.2911,.1277,-.6981;-7.1612,-.1293,1.0481;-8.1917,1.1456,.418;-5.1023,2.9656,1.7021;-5.843,1.5585,2.4799;-6.8477,2.8765,1.8998;-2.9114,.2047,-.9957;1.02,-3.4469,-1.8657;.4409,-1.922,-2.5608;-3.1141,-2.0783,1.9804;.4225,-4.0191,.5396;-1.3938,-3.813,2.2396;5.1355,1.6723,-.3487;.9696,1.8228,-1.3946;5.2584,4.1028,-.5095;1.1118,4.2621,-1.5605;3.2559,5.4243,-1.1211;3.1901,-1.4163,2.9987;2.2447,-.3689,1.9308;2.1602,-2.1333,1.7418; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 1723 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 216 Dim 1252 ENuc 2800.2642967554 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-04 Converg. threshold II (energy diff.) 1.000e-07 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 off 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 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 7.790e-06 Time for diagonalization 0.548 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.271 sec Total time needed 0.826 sec 8 8 8 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 386.2590999999997 AuxInfo=1/0/N:12,13,14,30,29,27,28,24,25,26,23,21,20,19,17,16,18,22,15,11,5,4,8,7,10,9,6,3,2,1/E:(1,2,3)(6,7)(9,10)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,23.2,24.2,25.2,26.2,28.1/rA:53nOOO1NN2NN2N2N2N2CCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;;s6;s8s9;s1;s11;s11;s11;s1s3s4;s4s5;s5;s7;s18;s2s17;s16;s6s8s18;s17;s21s23;s19;s19;s25;s26;s27s28;s6;s12;s12;s12;s13;s13;s13;s14;s14;s14;s4;s20;s20;s21;s23;s24;s25;s26;s27;s28;s29;s30;s30;s30;/rC:-4.857,1.0452,-.1304;1.96,-1.8281,-1.1523;-4.6857,-.4955,1.5152;-3.1385,-.3099,-.1551;-1.2642,-1.425,-.7532;3.9291,-1.2395,1.077;1.9264,-.4844,-1.2691;5.2322,-.9066,-.5885;5.0799,-1.8319,1.3444;5.847,-1.625,.3476;-6.1128,1.6465,.3075;-6.3547,2.7223,-.7419;-7.2429,.6278,.2709;-5.9568,2.2868,1.6796;-4.2801,.0385,.5079;-2.2395,-1.3245,.1423;-.337,-2.3632,-.607;2.9524,.0946,-.7837;3.0421,1.5623,-.8652;.7537,-2.4145,-1.6386;-2.3243,-2.1666,1.2537;4.0278,-.6729,-.1279;-.339,-3.2552,.4547;-1.352,-3.1392,1.3936;4.2423,2.2237,-.6101;1.9145,2.3156,-1.2076;4.3169,3.6066,-.7057;1.9944,3.6931,-1.2985;3.1968,4.346,-1.0499;2.809,-1.2959,1.9891;-6.4531,2.293,-1.7404;-5.545,3.4538,-.7597;-7.2786,3.2553,-.5179;-7.2911,.1277,-.6981;-7.1612,-.1293,1.0481;-8.1917,1.1456,.418;-5.1023,2.9656,1.7021;-5.843,1.5585,2.4799;-6.8477,2.8765,1.8998;-2.9114,.2047,-.9957;1.02,-3.4469,-1.8657;.4409,-1.922,-2.5608;-3.1141,-2.0783,1.9804;.4225,-4.0191,.5396;-1.3938,-3.813,2.2396;5.1355,1.6723,-.3487;.9696,1.8228,-1.3946;5.2584,4.1028,-.5095;1.1118,4.2621,-1.5605;3.2559,5.4243,-1.1211;3.1901,-1.4163,2.9987;2.2447,-.3689,1.9308;2.1602,-2.1333,1.7418; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "1-OCTANOL" 386.2590999999997 AuxInfo=1/0/N:12,13,14,30,29,27,28,24,25,26,23,21,20,19,17,16,18,22,15,11,5,4,8,7,10,9,6,3,2,1/E:(1,2,3)(6,7)(9,10)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,23.2,24.2,25.2,26.2,28.1/rA:53nOOO1NN2NN2N2N2N2CCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;;s6;s8s9;s1;s11;s11;s11;s1s3s4;s4s5;s5;s7;s18;s2s17;s16;s6s8s18;s17;s21s23;s19;s19;s25;s26;s27s28;s6;s12;s12;s12;s13;s13;s13;s14;s14;s14;s4;s20;s20;s21;s23;s24;s25;s26;s27;s28;s29;s30;s30;s30;/rC:-4.857,1.0452,-.1304;1.96,-1.8281,-1.1523;-4.6857,-.4955,1.5152;-3.1385,-.3099,-.1551;-1.2642,-1.425,-.7532;3.9291,-1.2395,1.077;1.9264,-.4844,-1.2691;5.2322,-.9066,-.5885;5.0799,-1.8319,1.3444;5.847,-1.625,.3476;-6.1128,1.6465,.3075;-6.3547,2.7223,-.7419;-7.2429,.6278,.2709;-5.9568,2.2868,1.6796;-4.2801,.0385,.5079;-2.2395,-1.3245,.1423;-.337,-2.3632,-.607;2.9524,.0946,-.7837;3.0421,1.5623,-.8652;.7537,-2.4145,-1.6386;-2.3243,-2.1666,1.2537;4.0278,-.6729,-.1279;-.339,-3.2552,.4547;-1.352,-3.1392,1.3936;4.2423,2.2237,-.6101;1.9145,2.3156,-1.2076;4.3169,3.6066,-.7057;1.9944,3.6931,-1.2985;3.1968,4.346,-1.0499;2.809,-1.2959,1.9891;-6.4531,2.293,-1.7404;-5.545,3.4538,-.7597;-7.2786,3.2553,-.5179;-7.2911,.1277,-.6981;-7.1612,-.1293,1.0481;-8.1917,1.1456,.418;-5.1023,2.9656,1.7021;-5.843,1.5585,2.4799;-6.8477,2.8765,1.8998;-2.9114,.2047,-.9957;1.02,-3.4469,-1.8657;.4409,-1.922,-2.5608;-3.1141,-2.0783,1.9804;.4225,-4.0191,.5396;-1.3938,-3.813,2.2396;5.1355,1.6723,-.3487;.9696,1.8228,-1.3946;5.2584,4.1028,-.5095;1.1118,4.2621,-1.5605;3.2559,5.4243,-1.1211;3.1901,-1.4163,2.9987;2.2447,-.3689,1.9308;2.1602,-2.1333,1.7418; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O N C H 1.6280 1.8900 1.8500 1.2000 Solvent: 1-OCTANOL Soln 1.4295 Soln25 1.4279 Sola 0.3700 Solb 0.4800 Solg 39.0100 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 3096 GEPOL Volume 2788.5667 GEPOL Surface-area 1589.0313 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.9s -1384.99928072 2800.26429676 -4185.26357747 -7449.60568472 3264.34210725 -0.04083366 -2764.21562265 1379.21634193 2.00419292 108.000039083795 108.000039083795 216.000078167591 -132.278374555388 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 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466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 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966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 1066 1067 1068 1069 1070 1071 1072 1073 1074 1075 1076 1077 1078 1079 1080 1081 1082 1083 1084 1085 1086 1087 1088 1089 1090 1091 1092 1093 1094 1095 1096 1097 1098 1099 1100 1101 1102 1103 1104 1105 1106 1107 1108 1109 1110 1111 1112 1113 1114 1115 1116 1117 1118 1119 1120 1121 1122 1123 1124 1125 1126 1127 1128 1129 1130 1131 1132 1133 1134 1135 1136 1137 1138 1139 1140 1141 1142 1143 1144 1145 1146 1147 1148 1149 1150 1151 1152 1153 1154 1155 1156 1157 1158 1159 1160 1161 1162 1163 1164 1165 1166 1167 1168 1169 1170 1171 1172 1173 1174 1175 1176 1177 1178 1179 1180 1181 1182 1183 1184 1185 1186 1187 1188 1189 1190 1191 1192 1193 1194 1195 1196 1197 1198 1199 1200 1201 1202 1203 1204 1205 1206 1207 1208 1209 1210 1211 1212 1213 1214 1215 1216 1217 1218 1219 1220 1221 1222 1223 1224 1225 1226 1227 1228 1229 1230 1231 1232 1233 1234 1235 1236 1237 1238 1239 1240 1241 1242 1243 1244 1245 1246 1247 1248 1249 1250 1251 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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66.6145 66.8012 66.9206 67.0024 67.5687 67.6356 67.9267 68.0019 68.1660 68.2592 68.4554 68.5378 68.6075 69.0251 69.0565 69.4017 69.6991 69.7252 70.1655 70.4386 70.7497 70.9738 71.0260 71.2318 71.3249 71.5183 71.8096 71.9945 72.3103 72.8455 72.9401 73.1133 73.3172 73.4715 73.5317 74.1420 74.1962 74.3721 74.5713 74.8991 75.0950 75.2192 75.3924 75.5380 75.5840 75.8969 75.9615 76.1779 76.2637 76.3928 76.6458 76.7396 76.8776 77.0903 77.3470 77.3529 77.4843 77.6475 77.7154 77.9474 78.0173 78.1978 78.2782 78.4660 78.7570 79.0040 79.1058 79.1866 79.2484 79.4298 79.4763 79.5127 79.6213 79.7841 79.9920 80.0808 80.1585 80.3212 80.4872 80.8159 80.9446 81.0857 81.1254 81.2698 81.4439 81.6025 81.7311 81.8378 81.8926 82.1196 82.3507 82.5518 82.6032 82.8387 82.8520 83.1429 83.2872 83.3439 83.4239 83.5228 83.5951 83.8972 84.1148 84.1371 84.1830 84.4257 84.4826 84.5850 84.6589 84.7931 84.9202 84.9982 85.1104 85.1976 85.2742 85.3172 85.4442 85.5575 85.7719 85.9436 86.1677 86.2080 86.3535 86.3767 86.5458 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