Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 53 54 55 56 57 S O O O 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 H H H H H H H H H 1 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 348.29059999999976 AuxInfo=1/0/N:24,25,11,12,26,21,22,19,20,15,13,16,17,18,8,9,14,10,23,7,6,5,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(13,14)/CRV:10.3,11.3,12.3,16.3,17.3,18.3,19.3,23.1/rA:58nSOOO1NNCCC3C3CCC3C3C3C3CCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s2;s7;s8;s2s9;s7;s7;s9;s3s10;s13;s14s15;s5;s5;s17;s18;s19;s20;s3s4s6;s21;s22;s6;s8;s8;s11;s11;s11;s12;s12;s12;s13;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:-1.3342,2.6863,.7526;.9362,-1.3808,.2338;1.1794,1.3742,.9456;.7819,.2094,2.8266;-1.867,1.7521,-.4987;-.7604,1.6772,2.0344;1.2123,-2.8109,.1034;2.6734,-2.8813,-.3964;3.2019,-1.5263,-.0336;2.1123,-.7385,.2998;.2105,-3.3822,-.8754;1.0694,-3.4211,1.4871;4.4768,-.9924,-.0213;2.2713,.587,.6648;4.6424,.3441,.335;3.5475,1.1274,.6809;-.9044,1.3082,-1.5053;-3.0525,.9199,-.3118;-1.503,1.2218,-2.9016;-2.7517,-.5347,.0431;-.4418,.8552,-3.933;-3.9967,-1.3228,.4382;.4246,1.0186,2.0036;-1.0008,.7632,-5.344;-5.0395,-1.4371,-.665;-1.6667,1.3463,3.1256;2.7222,-3.0421,-1.4777;3.2185,-3.6993,.0768;.4113,-4.4421,-1.0355;.2702,-2.8812,-1.843;-.8106,-3.292,-.5007;.066,-3.2626,1.8852;1.7874,-2.9936,2.19;1.2477,-4.4963,1.4446;5.3339,-1.5987,-.2862;5.6322,.7802,.3532;3.681,2.1638,.9651;-.4666,.3407,-1.2411;-.0882,2.0313,-1.5185;-3.6522,.963,-1.2249;-3.6581,1.378,.4732;-2.3014,.4742,-2.9354;-1.959,2.1819,-3.1619;-2.2707,-1.0317,-.8058;-2.0318,-.5704,.8653;.0164,-.1002,-3.6584;.3629,1.5963,-3.907;-3.6869,-2.3265,.741;-4.4505,-.8672,1.3241;-1.7865,.0082,-5.4123;-.2261,.4954,-6.0641;-1.4315,1.7141,-5.664;-5.8571,-2.0944,-.3649;-4.6059,-1.85,-1.5787;-5.4815,-.4721,-.9176;-2.4777,2.0683,3.1344;-1.1575,1.4047,4.0859;-2.0938,.3481,3.0167; 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 1628 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 206 Dim 1265 ENuc 2807.4197225679 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 5.332e-06 Time for diagonalization 0.556 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 0.834 sec 16 8 8 8 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 1 1 1 1 1 1 1 1 1 348.29059999999976 AuxInfo=1/0/N:24,25,11,12,26,21,22,19,20,15,13,16,17,18,8,9,14,10,23,7,6,5,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(13,14)/CRV:10.3,11.3,12.3,16.3,17.3,18.3,19.3,23.1/rA:58nSOOO1NNCCC3C3CCC3C3C3C3CCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s2;s7;s8;s2s9;s7;s7;s9;s3s10;s13;s14s15;s5;s5;s17;s18;s19;s20;s3s4s6;s21;s22;s6;s8;s8;s11;s11;s11;s12;s12;s12;s13;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:-1.3342,2.6863,.7526;.9362,-1.3808,.2338;1.1794,1.3742,.9456;.7819,.2094,2.8266;-1.867,1.7521,-.4987;-.7604,1.6772,2.0344;1.2123,-2.8109,.1034;2.6734,-2.8813,-.3964;3.2019,-1.5263,-.0336;2.1123,-.7385,.2998;.2105,-3.3822,-.8754;1.0694,-3.4211,1.4871;4.4768,-.9924,-.0213;2.2713,.587,.6648;4.6424,.3441,.335;3.5475,1.1274,.6809;-.9044,1.3082,-1.5053;-3.0525,.9199,-.3118;-1.503,1.2218,-2.9016;-2.7517,-.5347,.0431;-.4418,.8552,-3.933;-3.9967,-1.3228,.4382;.4246,1.0186,2.0036;-1.0008,.7632,-5.344;-5.0395,-1.4371,-.665;-1.6667,1.3463,3.1256;2.7222,-3.0421,-1.4777;3.2185,-3.6993,.0768;.4113,-4.4421,-1.0355;.2702,-2.8812,-1.843;-.8106,-3.292,-.5007;.066,-3.2626,1.8852;1.7874,-2.9936,2.19;1.2477,-4.4963,1.4446;5.3339,-1.5987,-.2862;5.6322,.7802,.3532;3.681,2.1638,.9651;-.4666,.3407,-1.2411;-.0882,2.0313,-1.5185;-3.6522,.963,-1.2249;-3.6581,1.378,.4732;-2.3014,.4742,-2.9354;-1.959,2.1819,-3.1619;-2.2707,-1.0317,-.8058;-2.0318,-.5704,.8653;.0164,-.1002,-3.6584;.3629,1.5963,-3.907;-3.6869,-2.3265,.741;-4.4505,-.8672,1.3241;-1.7865,.0082,-5.4124;-.2261,.4954,-6.0641;-1.4315,1.7141,-5.664;-5.8571,-2.0944,-.3649;-4.6059,-1.85,-1.5787;-5.4815,-.4721,-.9176;-2.4777,2.0683,3.1344;-1.1575,1.4047,4.0859;-2.0938,.3481,3.0167; 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" 348.29059999999976 AuxInfo=1/0/N:24,25,11,12,26,21,22,19,20,15,13,16,17,18,8,9,14,10,23,7,6,5,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(13,14)/CRV:10.3,11.3,12.3,16.3,17.3,18.3,19.3,23.1/rA:58nSOOO1NNCCC3C3CCC3C3C3C3CCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s2;s7;s8;s2s9;s7;s7;s9;s3s10;s13;s14s15;s5;s5;s17;s18;s19;s20;s3s4s6;s21;s22;s6;s8;s8;s11;s11;s11;s12;s12;s12;s13;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:-1.3342,2.6863,.7526;.9362,-1.3808,.2338;1.1794,1.3742,.9456;.7819,.2094,2.8266;-1.867,1.7521,-.4987;-.7604,1.6772,2.0344;1.2123,-2.8109,.1034;2.6734,-2.8813,-.3964;3.2019,-1.5263,-.0336;2.1123,-.7385,.2998;.2105,-3.3822,-.8754;1.0694,-3.4211,1.4871;4.4768,-.9924,-.0213;2.2713,.587,.6648;4.6424,.3441,.335;3.5475,1.1274,.6809;-.9044,1.3082,-1.5053;-3.0525,.9199,-.3118;-1.503,1.2218,-2.9016;-2.7517,-.5347,.0431;-.4418,.8552,-3.933;-3.9967,-1.3228,.4382;.4246,1.0186,2.0036;-1.0008,.7632,-5.344;-5.0395,-1.4371,-.665;-1.6667,1.3463,3.1256;2.7222,-3.0421,-1.4777;3.2185,-3.6993,.0768;.4113,-4.4421,-1.0355;.2702,-2.8812,-1.843;-.8106,-3.292,-.5007;.066,-3.2626,1.8852;1.7874,-2.9936,2.19;1.2477,-4.4963,1.4446;5.3339,-1.5987,-.2862;5.6322,.7802,.3532;3.681,2.1638,.9651;-.4666,.3407,-1.2411;-.0882,2.0313,-1.5185;-3.6522,.963,-1.2249;-3.6581,1.378,.4732;-2.3014,.4742,-2.9354;-1.959,2.1819,-3.1619;-2.2707,-1.0317,-.8058;-2.0318,-.5704,.8653;.0164,-.1002,-3.6584;.3629,1.5963,-3.907;-3.6869,-2.3265,.741;-4.4505,-.8672,1.3241;-1.7865,.0082,-5.4123;-.2261,.4954,-6.0641;-1.4315,1.7141,-5.664;-5.8571,-2.0944,-.3649;-4.6059,-1.85,-1.5787;-5.4815,-.4721,-.9176;-2.4777,2.0683,3.1344;-1.1575,1.4047,4.0859;-2.0938,.3481,3.0167; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S O N C H 2.4900 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 3386 GEPOL Volume 2796.9116 GEPOL Surface-area 1583.9323 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 0.9s) Overall time for CPCM initialization 1.2s -1514.92479918 2807.41972257 -4322.34452175 -7653.74008490 3331.39556315 -0.02589102 -3024.01607938 1509.09128019 2.00386558 102.999758002317 102.999758002317 205.999516004634 -129.014340842435 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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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 1252 1253 1254 1255 1256 1257 1258 1259 1260 1261 1262 1263 1264 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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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 S O O O 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 H H H H H H H H H 0.012139 -0.360701 -0.317403 -0.478807 -0.137352 -0.166588 0.360659 -0.119397 -0.110210 0.311035 -0.318591 -0.330160 -0.188066 0.089812 -0.151116 -0.212399 -0.080163 -0.116133 -0.099337 -0.124465 -0.080523 -0.102992 0.468251 -0.282821 -0.274828 -0.165377 0.090046 0.099335 0.113539 0.100182 0.098174 0.100028 0.110867 0.103283 0.148588 0.154410 0.146740 0.053826 0.095023 0.108022 0.101724 0.062997 0.067984 0.070515 0.072470 0.057943 0.060744 0.069776 0.060295 0.078479 0.090420 0.079634 0.092761 0.080628 0.080939 0.100612 0.116734 0.108815 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 S O O O 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 H H H H H H H H H 15.9879 8.3607 8.3174 8.4788 7.1374 7.1666 5.6393 6.1194 6.1102 5.6890 6.3186 6.3302 6.1881 5.9102 6.1511 6.2124 6.0802 6.1161 6.0993 6.1245 6.0805 6.1030 5.5317 6.2828 6.2748 6.1654 0.9100 0.9007 0.8865 0.8998 0.9018 0.9000 0.8891 0.8967 0.8514 0.8456 0.8533 0.9462 0.9050 0.8920 0.8983 0.9370 0.9320 0.9295 0.9275 0.9421 0.9393 0.9302 0.9397 0.9215 0.9096 0.9204 0.9072 0.9194 0.9191 0.8994 0.8833 0.8912 16.0000 8.0000 8.0000 8.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0121 -0.3607 -0.3174 -0.4788 -0.1374 -0.1666 0.3607 -0.1194 -0.1102 0.3110 -0.3186 -0.3302 -0.1881 0.0898 -0.1511 -0.2124 -0.0802 -0.1161 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7 26 7 27 8 9 8 12 9 13 10 28 10 29 10 30 11 31 11 32 11 33 12 14 12 34 13 15 14 15 14 35 15 36 16 18 16 37 16 38 17 19 17 39 17 40 18 20 18 41 18 42 19 21 19 43 19 44 20 23 20 45 20 46 21 24 21 47 21 48 23 49 23 50 23 51 24 52 24 53 24 54 25 55 25 56 25 57 -0.033879577 -1514.958678759520 -24.61529 24.04888 -0.56641 -19.93494 18.42302 -1.51192 -21.94708 20.62334 -1.32374 2.08782 5.30683