Orca 5.0.2 RELEASE 1 2 3 4 5 6 7 11s10p8d2f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 6s5p3d2f 5s5p3d1f 5s3p2d1f 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 58 59 I S F F F F F F F O 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 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 1 2 3 3 3 3 3 3 3 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 1 I ECP Def2-ECP 0 I 1 660.2153924000003 AuxInfo=1/0/N:36,18,19,20,38,35,37,29,33,28,17,26,24,25,32,27,22,34,21,16,23,30,31,3,4,5,6,7,8,9,1,15,14,13,12,10,11,2/E:(2,3)(22,23)(25,26,27,28,29,30)(36,37)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,34.1,35.1,36.1,37.1/rA:60nISFFFFFFFO1O1O1O1NNCCCCCC3C3CC3C3C3C3C3C3CCC3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s2;s2;;;;;s14;s2s16;s16;s16;s2;s12s14;s21;s3;s23;s22;;s15s26;s24s26;s24;s4s5s6s23;s7s8s9s23;s1s22;s27s29;s13s15s25;s25;s26;s32;s35s37;s17;s17;s18;s18;s18;s19;s19;s19;s14;s20;s20;s20;s28;s29;s33;s15;s35;s36;s36;s36;s37;s38;/rC:-6.2815,.2959,.5239;.1958,-2.5303,-.6789;6.1223,.5205,1.4308;7.8624,1.0053,-.3992;6.4629,.9108,-2.025;6.3185,2.4864,-.5632;7.0145,-1.6092,-.0061;5.0325,-1.8283,.7859;5.3126,-1.4903,-1.3205;.4832,-3.6638,-1.5642;-.0561,-1.232,-1.3157;-3.313,-.8771,2.0377;-.6363,.4332,1.5406;-2.8463,-1.2205,-.17;.1542,1.8677,-.032;-2.5824,-2.6603,-.202;-1.1897,-2.9665,.384;-2.7249,-3.1061,-1.6579;-3.5978,-3.4545,.6242;1.5631,-2.3353,.437;-3.1347,-.4707,.8985;-3.3034,.9944,.5784;5.6466,.3451,.1532;4.2008,.7828,.0808;-2.1993,1.8482,.4664;2.2147,1.3745,-1.1842;1.5083,1.5032,.018;3.553,1.0087,-1.1302;3.4883,.9335,1.2635;6.59,1.1965,-.7312;5.7627,-1.1718,-.1114;-4.5774,1.5243,.4117;2.1549,1.3002,1.2304;-.8279,1.3086,.7117;-2.3889,3.2009,.2049;1.5574,1.6348,-2.5056;-4.7664,2.8754,.1515;-3.6672,3.7109,.053;-1.0812,-4.0359,.5728;-1.0504,-2.4478,1.3341;-3.7659,-3.0115,-1.9671;-2.4397,-4.1515,-1.7636;-2.1243,-2.5146,-2.3483;-3.509,-4.5098,.3665;-4.6133,-3.1367,.3864;-3.4465,-3.363,1.6963;-2.672,-.7259,-1.0328;2.43,-2.0791,-.171;1.3499,-1.5371,1.1432;1.7431,-3.2705,.9636;4.0679,.9037,-2.0749;3.952,.7825,2.2272;1.6316,1.4424,2.1642;-.1284,2.453,-.8054;-1.5437,3.8741,.1464;2.241,1.4243,-3.3255;1.2473,2.6782,-2.602;.668,1.0208,-2.6474;-5.7616,3.2785,.025;-3.8107,4.7652,-.1393; 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 2115 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 310 Dim 1516 ENuc 5387.4408547235 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 4.027e-06 Time for diagonalization 1.106 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.779 sec Total time needed 1.909 sec 53 16 9 9 9 9 9 9 9 8 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 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 660.2153924000003 AuxInfo=1/0/N:36,18,19,20,38,35,37,29,33,28,17,26,24,25,32,27,22,34,21,16,23,30,31,3,4,5,6,7,8,9,1,15,14,13,12,10,11,2/E:(2,3)(22,23)(25,26,27,28,29,30)(36,37)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,34.1,35.1,36.1,37.1/rA:60nISFFFFFFFO1O1O1O1NNCCCCCC3C3CC3C3C3C3C3C3CCC3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s2;s2;;;;;s14;s2s16;s16;s16;s2;s12s14;s21;s3;s23;s22;;s15s26;s24s26;s24;s4s5s6s23;s7s8s9s23;s1s22;s27s29;s13s15s25;s25;s26;s32;s35s37;s17;s17;s18;s18;s18;s19;s19;s19;s14;s20;s20;s20;s28;s29;s33;s15;s35;s36;s36;s36;s37;s38;/rC:-6.2815,.2959,.5239;.1958,-2.5303,-.6789;6.1222,.5205,1.4308;7.8624,1.0053,-.3992;6.4629,.9108,-2.025;6.3185,2.4864,-.5632;7.0145,-1.6092,-.0061;5.0325,-1.8283,.7859;5.3126,-1.4903,-1.3205;.4832,-3.6638,-1.5642;-.0561,-1.232,-1.3157;-3.313,-.8771,2.0377;-.6363,.4332,1.5406;-2.8463,-1.2205,-.17;.1542,1.8677,-.032;-2.5824,-2.6603,-.202;-1.1897,-2.9665,.384;-2.7249,-3.1061,-1.6579;-3.5978,-3.4545,.6242;1.5631,-2.3353,.437;-3.1347,-.4707,.8985;-3.3034,.9944,.5784;5.6466,.3451,.1532;4.2008,.7828,.0808;-2.1993,1.8482,.4664;2.2147,1.3745,-1.1842;1.5083,1.5032,.018;3.553,1.0087,-1.1302;3.4883,.9335,1.2635;6.59,1.1965,-.7312;5.7627,-1.1718,-.1114;-4.5774,1.5243,.4117;2.1549,1.3002,1.2304;-.8279,1.3086,.7117;-2.3889,3.2009,.2049;1.5574,1.6348,-2.5056;-4.7664,2.8754,.1515;-3.6672,3.7109,.053;-1.0812,-4.0359,.5728;-1.0504,-2.4478,1.3341;-3.7659,-3.0115,-1.9671;-2.4397,-4.1515,-1.7636;-2.1243,-2.5146,-2.3483;-3.509,-4.5098,.3665;-4.6133,-3.1367,.3864;-3.4465,-3.363,1.6963;-2.672,-.7259,-1.0328;2.43,-2.0791,-.171;1.3499,-1.5371,1.1432;1.7431,-3.2705,.9636;4.0679,.9037,-2.0749;3.952,.7825,2.2272;1.6316,1.4424,2.1642;-.1284,2.453,-.8054;-1.5437,3.8741,.1464;2.241,1.4243,-3.3255;1.2473,2.6782,-2.602;.668,1.0208,-2.6474;-5.7616,3.2785,.025;-3.8107,4.7652,-.1393; 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 "WATER" 660.2153924000003 AuxInfo=1/0/N:36,18,19,20,38,35,37,29,33,28,17,26,24,25,32,27,22,34,21,16,23,30,31,3,4,5,6,7,8,9,1,15,14,13,12,10,11,2/E:(2,3)(22,23)(25,26,27,28,29,30)(36,37)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,34.1,35.1,36.1,37.1/rA:60nISFFFFFFFO1O1O1O1NNCCCCCC3C3CC3C3C3C3C3C3CCC3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s2;s2;;;;;s14;s2s16;s16;s16;s2;s12s14;s21;s3;s23;s22;;s15s26;s24s26;s24;s4s5s6s23;s7s8s9s23;s1s22;s27s29;s13s15s25;s25;s26;s32;s35s37;s17;s17;s18;s18;s18;s19;s19;s19;s14;s20;s20;s20;s28;s29;s33;s15;s35;s36;s36;s36;s37;s38;/rC:-6.2815,.2959,.5239;.1958,-2.5303,-.6789;6.1223,.5205,1.4308;7.8624,1.0053,-.3992;6.4629,.9108,-2.025;6.3185,2.4864,-.5632;7.0145,-1.6092,-.0061;5.0325,-1.8283,.7859;5.3126,-1.4903,-1.3205;.4832,-3.6638,-1.5642;-.0561,-1.232,-1.3157;-3.313,-.8771,2.0377;-.6363,.4332,1.5406;-2.8463,-1.2205,-.17;.1542,1.8677,-.032;-2.5824,-2.6603,-.202;-1.1897,-2.9665,.384;-2.7249,-3.1061,-1.6579;-3.5978,-3.4545,.6242;1.5631,-2.3353,.437;-3.1347,-.4707,.8985;-3.3034,.9944,.5784;5.6466,.3451,.1532;4.2008,.7828,.0808;-2.1993,1.8482,.4664;2.2147,1.3745,-1.1842;1.5083,1.5032,.018;3.553,1.0087,-1.1302;3.4883,.9335,1.2635;6.59,1.1965,-.7312;5.7627,-1.1718,-.1114;-4.5774,1.5243,.4117;2.1549,1.3002,1.2304;-.8279,1.3086,.7117;-2.3889,3.2009,.2049;1.5574,1.6348,-2.5056;-4.7664,2.8754,.1515;-3.6672,3.7109,.053;-1.0812,-4.0359,.5728;-1.0504,-2.4478,1.3341;-3.7659,-3.0115,-1.9671;-2.4397,-4.1515,-1.7636;-2.1243,-2.5146,-2.3483;-3.509,-4.5098,.3665;-4.6133,-3.1367,.3864;-3.4465,-3.363,1.6963;-2.672,-.7259,-1.0328;2.43,-2.0791,-.171;1.3499,-1.5371,1.1432;1.7431,-3.2705,.9636;4.0679,.9037,-2.0749;3.952,.7825,2.2272;1.6316,1.4424,2.1642;-.1284,2.453,-.8054;-1.5437,3.8741,.1464;2.241,1.4243,-3.3255;1.2473,2.6782,-2.602;.668,1.0208,-2.6474;-5.7616,3.2785,.025;-3.8107,4.7652,-.1393; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM I S F O N C H 1.9800 2.4900 1.7300 1.5200 1.8900 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 3384 GEPOL Volume 3500.0617 GEPOL Surface-area 1869.7384 Calculating surface distance matrix done! ( 0.3s) Performing Cholesky decomposition & store done! ( 1.2s) Overall time for CPCM initialization 1.5s -2695.33075469 5387.44085472 -8082.77160941 -14547.98737215 6465.21576274 -0.07122715 -5197.85449530 2502.52374061 2.07704503 154.999888198184 154.999888198184 309.999776396368 -212.361109374440 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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