Gaussian 09 14-May-2021 Gaussian 09 24-Apr-2013 AM64L-G09RevD.01 RwB97XD GenECP SP # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Pop=(Regular,Orbitals=20,NBO,SaveNBOs) 337.09589999999974 0 1 AuxInfo=1/0/N:41,49,37,53,45,57,13,17,1,6,2,5,24,25,32,33,26,34,22,23,30,31,3,4,21,29,12,11/E:(1,2)(3,4,5,6)(7,8)(13,14,15,16)(17,18)(19,20,21,22)(25,26)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:60nC3C3C3C3C3C3HHHHNBCHHHCHHHC3C3C3C3C3C3HHC3C3C3C3C3C3HHCHHHCHHHCHHHCHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s11;s13;s13;s13;s11;s17;s17;s17;s12;s21;s21;s22;s23;s24s25;s24;s25;s12;s29;s29;s30;s31;s32s33;s32;s33;s22;s37;s37;s37;s26;s41;s41;s41;s30;s45;s45;s45;s34;s49;s49;s49;s23;s53;s53;s53;s31;s57;s57;s57;/rC:-.6373,.888,.7366;.7338,1.0635,.8599;1.3936,2.223,.4225;.5975,3.2877,-.0798;-.7885,3.1046,-.2051;-1.3904,1.9163,.1845;-1.1078,-.0335,1.0589;1.3337,.257,1.2698;-1.4108,3.902,-.5903;-2.4647,1.8084,.0762;1.1842,4.4836,-.4779;2.9484,2.101,.2937;2.1572,5.1457,.3707;2.4886,4.4765,1.1623;3.0334,5.4585,-.2046;1.7107,6.0301,.8484;.4373,5.4037,-1.3053;-.0598,4.872,-2.1187;-.3173,5.9775,-.7433;1.1372,6.1146,-1.7502;3.7191,1.1804,1.3265;4.4741,.0802,.8669;3.6864,1.4322,2.714;5.1619,-.7235,1.7725;4.4064,.6197,3.5885;5.1482,-.4667,3.1397;5.7272,-1.574,1.3998;4.3831,.8403,4.6526;3.7442,2.7464,-.9136;3.3078,2.5918,-2.247;4.9429,3.4568,-.6875;4.0518,3.1339,-3.2925;5.6434,4.0114,-1.7571;5.2188,3.8562,-3.0714;3.706,2.9898,-4.3132;6.5527,4.5727,-1.5576;4.5527,-.2742,-.6006;5.1592,.4495,-1.1509;4.9963,-1.263,-.7343;3.5657,-.2874,-1.0699;5.8827,-1.3606,4.1039;6.1618,-.8214,5.0119;5.2545,-2.2064,4.4015;6.7909,-1.7681,3.6538;2.0511,1.8393,-2.6204;1.8513,.9901,-1.9659;1.1771,2.4938,-2.5615;2.1217,1.4682,-3.6452;6.0152,4.4178,-4.2195;6.7292,3.6768,-4.5935;5.3669,4.6989,-5.0527;6.5844,5.2989,-3.9148;2.9414,2.6082,3.3009;3.4687,3.5473,3.0995;1.9355,2.702,2.8901;2.8599,2.5128,4.3854;5.5094,3.6628,.6987;4.7634,4.0553,1.3937;5.8789,2.7252,1.1209;6.3381,4.3734,.6724; g09 Output=Me_triMePh_restart_p_NBO.log NProcShared=4 Mem=14GB Chk=Me_triMePh_restart_p_NBO.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,38=1/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,40=1,73=1,87=20/1,7 99/5=1,9=1/99 Me_triMePh_restart_p_NBO Symmetry turned off by external request. Stoichiometry C26H32BN Framework group C1[X(C26H32BN)] Deg. of freedom 174 Full point group C1 NOp 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 7 No pseudopotential on this center. 12 5 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 6 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 6 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 6 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 1 No pseudopotential on this center. 45 6 No pseudopotential on this center. 46 1 No pseudopotential on this center. 47 1 No pseudopotential on this center. 48 1 No pseudopotential on this center. 49 6 No pseudopotential on this center. 50 1 No pseudopotential on this center. 51 1 No pseudopotential on this center. 52 1 No pseudopotential on this center. 53 6 No pseudopotential on this center. 54 1 No pseudopotential on this center. 55 1 No pseudopotential on this center. 56 1 No pseudopotential on this center. 57 6 No pseudopotential on this center. 58 1 No pseudopotential on this center. 59 1 No pseudopotential on this center. 60 1 No pseudopotential on this center. 60 60 60 1.00e+00 60 T 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.09589999999974 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526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 H 1S|2S|3S|4S|5PX|5PY|5PZ|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|12 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|22 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|24 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|25 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|26 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|30 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|31 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|32 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|33 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|34 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|35 H 1S|2S|3S|4S|5PX|5PY|5PZ|36 H 1S|2S|3S|4S|5PX|5PY|5PZ|37 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|38 H 1S|2S|3S|4S|5PX|5PY|5PZ|39 H 1S|2S|3S|4S|5PX|5PY|5PZ|40 H 1S|2S|3S|4S|5PX|5PY|5PZ|41 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|42 H 1S|2S|3S|4S|5PX|5PY|5PZ|43 H 1S|2S|3S|4S|5PX|5PY|5PZ|44 H 1S|2S|3S|4S|5PX|5PY|5PZ|45 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|46 H 1S|2S|3S|4S|5PX|5PY|5PZ|47 H 1S|2S|3S|4S|5PX|5PY|5PZ|48 H 1S|2S|3S|4S|5PX|5PY|5PZ|49 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|50 H 1S|2S|3S|4S|5PX|5PY|5PZ|51 H 1S|2S|3S|4S|5PX|5PY|5PZ|52 H 1S|2S|3S|4S|5PX|5PY|5PZ|53 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|54 H 1S|2S|3S|4S|5PX|5PY|5PZ|55 H 1S|2S|3S|4S|5PX|5PY|5PZ|56 H 1S|2S|3S|4S|5PX|5PY|5PZ|57 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|58 H 1S|2S|3S|4S|5PX|5PY|5PZ|59 H 1S|2S|3S|4S|5PX|5PY|5PZ|60 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10434 0.88470 0.23593 0.22298 0.18535 0.74736 0.52615 0.50831 0.45950 0.45884 0.17497 0.25094 0.36405 0.22847 0.05839 0.06455 0.09169 0.00531 0.01045 0.00603 0.01692 0.01885 1.10449 0.88457 0.23818 0.22436 0.17032 0.75905 0.52897 0.51165 0.42427 0.46043 0.19166 0.26686 0.33698 -0.35057 0.25900 0.04622 0.01574 0.00459 0.01245 0.00732 0.01652 0.02106 1.10438 0.88467 0.23896 0.21479 0.18441 0.74208 0.55164 0.49828 0.45410 0.49755 0.19357 0.24756 0.37863 -0.17146 0.00845 0.06079 -0.14467 0.00582 0.00780 0.00904 0.01459 0.01586 1.10456 0.88469 0.23708 0.21222 0.17197 0.76330 0.53544 0.49664 0.43470 0.38506 0.14737 0.11685 0.31626 0.20232 0.00736 0.41399 -0.01301 0.00845 0.01683 0.01437 0.03349 0.02759 1.10433 0.88467 0.22915 0.22730 0.18888 0.74620 0.51446 0.51454 0.46572 0.45710 0.18923 0.25341 0.39184 -0.14462 -0.08857 -0.08596 0.02388 0.00440 0.00862 0.00700 0.01618 0.01809 1.10445 0.88462 0.23180 0.22935 0.17429 0.75863 0.52208 0.51906 0.43525 0.45563 0.26462 0.18348 0.32423 0.20821 0.06133 -0.10734 0.03860 0.00788 0.00566 0.01167 0.02118 0.01476 0.27238 0.49395 0.03495 -0.04649 0.00611 0.01179 0.00684 0.27297 0.47988 0.00795 -0.09967 0.00832 0.00992 0.00675 0.27347 0.48687 0.04965 -0.03225 0.00755 0.01055 0.00761 0.27275 0.49492 0.02621 -0.04509 0.01425 0.00454 0.00545 1.09524 0.89608 0.27496 0.24717 0.27994 0.83047 0.62279 0.57629 0.63232 0.67307 0.43364 0.33434 0.47066 -0.63477 -0.11653 -0.06798 -0.06096 0.00491 0.00604 0.00796 0.00609 0.00891 1.13285 0.85337 0.20507 0.09602 0.15536 0.66542 0.42077 0.21639 0.33169 0.54905 0.10266 0.12202 0.13420 0.17545 0.48188 0.09541 0.67709 0.01972 0.03276 0.01741 0.02427 0.02044 1.10438 0.88480 0.20876 0.21690 0.21025 0.73958 0.50284 0.51457 0.50122 0.49579 0.27304 0.33363 0.28864 0.09855 -0.03107 0.01902 0.04604 0.00720 0.01582 0.01793 0.01261 0.01318 0.27487 0.46938 0.11920 0.06514 0.00533 0.00824 0.00979 0.27326 0.46823 0.03353 -0.02693 0.01011 0.00476 0.00637 0.27239 0.47916 0.05492 -0.00944 0.00503 0.00992 0.00585 1.10435 0.88488 0.21668 0.20983 0.21108 0.73696 0.51554 0.50361 0.50361 0.49732 0.31565 0.28523 0.28533 0.07529 -0.00742 -0.01729 0.00238 0.00992 0.01464 0.01701 0.00436 0.02082 0.27321 0.47573 0.05130 0.02200 0.00652 0.00602 0.00914 0.27177 0.47836 0.04295 -0.01459 0.00846 0.00639 0.00599 0.27277 0.48037 0.04211 0.00071 0.00760 0.00791 0.00585 1.10441 0.88463 0.19395 0.21063 0.23065 0.74330 0.46917 0.49931 0.52813 0.53245 0.33133 0.26231 0.18509 -0.31977 -0.02224 -0.01955 -0.01211 0.01452 0.01088 0.01432 0.00649 0.00747 1.10451 0.88471 0.18682 0.21479 0.22407 0.75709 0.45440 0.49826 0.52127 0.41928 0.28859 0.23824 0.22840 -0.17518 -0.13082 0.03265 -0.00573 0.01864 0.01458 0.01953 0.01164 0.00957 1.10450 0.88470 0.18699 0.20396 0.23492 0.75703 0.45742 0.48656 0.53047 0.40620 0.31026 0.26489 0.16845 -0.23603 -0.15306 0.14894 -0.01819 0.01850 0.01613 0.02042 0.01015 0.00868 1.10438 0.88463 0.19455 0.21019 0.23770 0.75187 0.47013 0.49073 0.52716 0.46087 0.33437 0.30491 0.14378 -0.20189 0.10402 0.02798 -0.00834 0.01672 0.01292 0.01538 0.00484 0.00700 1.10438 0.88463 0.19893 0.21728 0.22622 0.75216 0.47619 0.50040 0.51121 0.45681 0.29556 0.22415 0.26600 -0.16895 0.10553 0.05966 0.10147 0.01673 0.00803 0.01242 0.01034 0.00937 1.10445 0.88476 0.18696 0.20960 0.23486 0.75950 0.45896 0.49371 0.53264 0.40678 0.30618 0.25279 0.20712 0.01531 -0.05060 0.08580 -0.12811 0.01860 0.01584 0.01976 0.01078 0.00952 0.27309 0.49093 0.06439 -0.06700 0.00814 0.01110 0.00546 0.27315 0.49173 0.06578 -0.05906 0.00537 0.00536 0.01401 1.10442 0.88460 0.21380 0.18862 0.23194 0.74469 0.50033 0.46254 0.53334 0.51731 0.21407 0.33525 0.18908 -0.16152 -0.06870 0.03314 0.05755 0.01350 0.01493 0.00979 0.00819 0.00730 1.10452 0.88465 0.20711 0.18038 0.23777 0.75766 0.49183 0.44672 0.53362 0.41316 0.25985 0.31944 0.17312 -0.15291 -0.07833 -0.07341 -0.07035 0.01888 0.02059 0.01574 0.00943 0.00928 1.10451 0.88469 0.21355 0.18720 0.22516 0.75608 0.49633 0.45530 0.52125 0.42652 0.22485 0.30465 0.23337 -0.14235 -0.11550 -0.03391 0.09493 0.01763 0.02126 0.01405 0.01124 0.00965 1.10437 0.88461 0.22086 0.19463 0.22753 0.75101 0.50496 0.47026 0.51256 0.46681 0.22411 0.31184 0.25732 -0.14303 -0.02850 0.08868 0.10277 0.01560 0.01472 0.00805 0.00951 0.00897 1.10437 0.88462 0.21159 0.19223 0.23899 0.75162 0.49134 0.46744 0.52815 0.45545 0.30435 0.35565 0.13216 -0.12265 0.09427 0.05902 0.00641 0.01841 0.01477 0.01233 0.00442 0.00700 1.10445 0.88474 0.21623 0.18309 0.23238 0.75903 0.50334 0.45173 0.52988 0.40749 0.24561 0.31144 0.20687 -0.07265 -0.15908 0.02442 0.02801 0.01864 0.02067 0.01484 0.01063 0.00985 0.27326 0.49021 0.06482 -0.05946 0.00588 0.00567 0.01307 0.27328 0.49070 0.06538 -0.06482 0.01195 0.00822 0.00456 1.10425 0.88491 0.21824 0.21956 0.20941 0.73312 0.51606 0.51747 0.50955 0.47658 0.36134 0.36261 0.23127 -0.04211 0.01847 0.09093 -0.01549 0.01117 0.01058 0.00830 0.00753 0.00715 0.26948 0.47097 0.01843 -0.03459 0.00717 0.00913 0.00683 0.27229 0.48148 0.05424 -0.00906 0.00640 0.01144 0.00471 0.27150 0.48176 0.06331 -0.04754 0.01159 0.00507 0.00640 1.10424 0.88502 0.21584 0.21570 0.21529 0.73247 0.51529 0.51709 0.51529 0.48013 0.31465 0.30718 0.28798 0.05706 0.02202 0.03705 0.02194 0.00758 0.00872 0.01110 0.00554 0.01142 0.27116 0.48329 0.05614 0.00374 0.00559 0.00651 0.01059 0.26914 0.48347 0.02549 -0.01290 0.00740 0.00979 0.00560 0.27097 0.48282 0.05530 0.00573 0.01067 0.00615 0.00586 1.10425 0.88488 0.21267 0.21560 0.21917 0.73308 0.51334 0.51345 0.51529 0.48213 0.27161 0.33336 0.35284 0.06445 0.01107 0.02936 0.06566 0.01066 0.00409 0.00980 0.00786 0.01263 0.27238 0.47551 0.06903 -0.01108 0.00522 0.00991 0.00833 0.27016 0.47173 0.03184 -0.00962 0.01013 0.00785 0.00510 0.27222 0.47948 0.05321 -0.01700 0.00466 0.00595 0.01178 1.10424 0.88502 0.21659 0.21692 0.21330 0.73255 0.51727 0.51617 0.51378 0.47945 0.31214 0.33130 0.26605 0.04074 0.02036 0.03466 0.01803 0.00787 0.01280 0.00793 0.00340 0.01239 0.26919 0.48344 0.02574 -0.01225 0.00845 0.00845 0.00589 0.27100 0.48335 0.05479 0.00312 0.00738 0.00563 0.00967 0.27114 0.48355 0.05624 0.00531 0.00724 0.01035 0.00510 1.10425 0.88488 0.21827 0.21118 0.21828 0.73226 0.51838 0.50951 0.51422 0.48896 0.33005 0.27035 0.36198 -0.03013 -0.01122 0.02129 0.04004 0.01336 0.00549 0.00499 0.01077 0.01004 0.27046 0.48107 0.05006 -0.00841 0.00684 0.01087 0.00536 0.27067 0.46542 0.04819 -0.03911 0.01236 0.00484 0.00663 0.27202 0.48045 0.05344 -0.01753 0.00509 0.00471 0.01284 1.10425 0.88489 0.21644 0.22005 0.21086 0.73362 0.51235 0.51948 0.51039 0.46644 0.34191 0.37211 0.24226 0.02619 -0.00049 0.06193 0.03266 0.01021 0.01106 0.00879 0.00393 0.01097 0.27260 0.47949 0.09485 0.00575 0.00879 0.00616 0.00840 0.26953 0.46878 0.01818 -0.02153 0.00557 0.01156 0.00607 0.27241 0.48120 0.05370 -0.01370 0.00966 0.00834 0.00456 Mulliken charges: 1 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 C C C C C C H H H H N B C H H H C H H H C C C C C C H H C C C C C C H H C H H H C H H H C H H H C H H H C H H H C H H H -0.624060 -0.134107 0.003152 -0.517531 0.074139 -0.349457 0.220457 0.313879 0.196547 0.226973 0.479345 -1.529287 -0.473703 0.048044 0.230662 0.182176 -0.389787 0.156076 0.200679 0.182681 0.144647 0.184680 0.188105 -0.093875 -0.268518 -0.035227 0.213908 0.203658 -0.034187 0.291227 0.089535 -0.207622 -0.211925 0.068347 0.206559 0.210728 -0.440884 0.252581 0.178485 0.207915 -0.488598 0.162974 0.212013 0.162490 -0.567261 0.170702 0.212806 0.189705 -0.462964 0.211096 0.165059 0.161078 -0.427202 0.183746 0.231011 0.188972 -0.500291 0.123965 0.241848 0.183837 0.00000 alpha 96 97 98 99 100 101 102 103 104 105 O O O O O V V V V V -0.310634 -0.308591 -0.305436 -0.301132 -0.268031 0.002025 0.037596 0.043981 0.045469 0.047452 1.148484 1.161168 1.204895 1.228620 1.506710 1.119644 0.149725 0.138201 0.124258 0.195397 1.084583533636D+03 -0.3061 1.6311 -0.3862 1.7039 -165.1382 -152.3526 -162.5931 0.6497 2.0603 -4.2351 -5.1102 7.6753 -2.5651 0.6497 2.0603 -4.2351 -1571.7362 -1053.6395 -48.5740 -492.2506 -371.7997 -14.8755 -488.7265 -366.5414 -29.7692 -9.6819 -14930.1371 -8481.4975 -4806.2423 -3084.1198 -266.8977 -2988.4805 999.3998 -192.9461 995.5858 -3754.6656 -3176.6696 -2270.2721 219.3116 -89.2268 -979.6755 GINC-INSTRUMENT5 MEDEA 2021-05-14T00:00:00.000 0 Me_triMePh_restart_p_NBO 0 1 Version=AM64L-G09RevD.01 HF=-1089.6003177 RMSD=5.445e-09 Dipole=-0.1204133,0.6417076,-0.1519428 Quadrupole=-3.799345,5.7064259,-1.9070808,0.4830438,1.5317657,-3.1486609 PG=C01 [X(C26H32B1N1)] 0 -0.637298 0.888019 0.736617 0 0.733747 1.063548 0.85995 0 1.393574 2.222957 0.422543 0 0.597539 3.287733 -0.079783 0 -0.788464 3.104568 -0.205086 0 -1.390363 1.916319 0.184458 0 -1.107753 -0.033494 1.058898 0 1.333722 0.256977 1.269831 0 -1.410836 3.901994 -0.590304 0 -2.464744 1.808388 0.076232 0 1.184152 4.483563 -0.477928 0 2.948346 2.100979 0.29369 0 2.157195 5.145678 0.370715 0 2.488563 4.476464 1.162341 0 3.033441 5.45848 -0.204581 0 1.71066 6.030084 0.848362 0 0.437272 5.403713 -1.305329 0 -0.059817 4.871946 -2.118724 0 -0.317268 5.97745 -0.74326 0 1.137237 6.114574 -1.750161 0 3.719138 1.180389 1.326522 0 4.47405 0.08023 0.866851 0 3.686426 1.432204 2.714005 0 5.161927 -0.723469 1.772517 0 4.406432 0.619718 3.58847 0 5.148229 -0.466741 3.139716 0 5.727212 -1.573966 1.39984 0 4.383061 0.840323 4.65258 0 3.744162 2.746406 -0.913611 0 3.307773 2.5918 -2.246946 0 4.942934 3.456814 -0.687528 0 4.051778 3.133931 -3.292501 0 5.643439 4.011439 -1.757048 0 5.218818 3.856177 -3.071367 0 3.705949 2.989775 -4.313204 0 6.552694 4.572731 -1.557635 0 4.552665 -0.274245 -0.600563 0 5.15921 0.449477 -1.150924 0 4.996352 -1.262966 -0.734282 0 3.565664 -0.287439 -1.069868 0 5.882697 -1.360555 4.103921 0 6.161756 -0.82136 5.011862 0 5.254525 -2.20641 4.401491 0 6.790891 -1.768089 3.653803 0 2.051143 1.839286 -2.620356 0 1.851333 0.990111 -1.965934 0 1.177109 2.493769 -2.561469 0 2.121672 1.46816 -3.645253 0 6.015217 4.417783 -4.219532 0 6.729165 3.676822 -4.593544 0 5.366891 4.698944 -5.052716 0 6.584381 5.298918 -3.914847 0 2.941437 2.608228 3.300889 0 3.468661 3.547283 3.099466 0 1.935532 2.702028 2.890065 0 2.859865 2.512841 4.385381 0 5.509431 3.662793 0.69868 0 4.76342 4.055247 1.393662 0 5.87892 2.72525 1.120914 0 6.338069 4.373359 0.672411 Gaussian 16 GINC-IRENE3393 ZOUBRITL Me_triMePh-DZ ES64L-G16RevC.01 22-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Freq Opt=(MaxStep=10) Pop=(Regular,Orbitals=20) 337.09589999999974 0 1 AuxInfo=1/0/N:41,49,37,53,45,57,13,17,1,6,2,5,24,25,32,33,26,34,22,23,30,31,3,4,21,29,12,11/E:(1,2)(3,4,5,6)(7,8)(13,14,15,16)(17,18)(19,20,21,22)(25,26)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:60nC3C3C3C3C3C3HHHHNBCHHHCHHHC3C3C3C3C3C3HHC3C3C3C3C3C3HHCHHHCHHHCHHHCHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s11;s13;s13;s13;s11;s17;s17;s17;s12;s21;s21;s22;s23;s24s25;s24;s25;s12;s29;s29;s30;s31;s32s33;s32;s33;s22;s37;s37;s37;s26;s41;s41;s41;s30;s45;s45;s45;s34;s49;s49;s49;s23;s53;s53;s53;s31;s57;s57;s57;/rC:-.7398,.7457,-.1161;.6352,.8394,.0109;1.3311,2.0647,.0223;.5457,3.2438,-.0604;-.851,3.1498,-.1774;-1.4822,1.9212,-.2119;-1.2289,-.2209,-.1368;1.2081,-.0788,.0853;-1.4381,4.0609,-.2429;-2.5622,1.8797,-.3068;1.1075,4.5107,-.0544;2.8953,2.0079,.0238;2.4303,4.6625,.5687;2.6702,3.7754,1.1169;3.1663,4.8221,-.1913;2.4171,5.5003,1.2341;.1905,5.6131,.2693;-.537,5.712,-.5091;-.3039,5.4055,1.1952;.7448,6.524,.3573;3.6982,1.1951,1.2143;4.2647,-.0517,.9477;3.8106,1.7544,2.4871;4.9429,-.7392,1.954;4.4899,1.0673,3.4935;5.0559,-.1794,3.2272;5.389,-1.7222,1.7441;4.5787,1.5087,4.4969;3.8311,2.673,-1.1612;3.5991,2.3479,-2.498;4.854,3.5603,-.8267;4.3904,2.9096,-3.4999;5.6449,4.123,-1.8288;5.4134,3.7976,-3.1652;4.208,2.6529,-4.5535;6.4511,4.8228,-1.5647;4.1394,-.6693,-.4574;4.9039,-.2712,-1.0915;4.2484,-1.7316,-.3911;3.1788,-.4341,-.866;5.8049,-.9388,4.338;6.3646,-.2447,4.9295;5.0991,-1.4491,4.9595;6.4714,-1.6501,3.8968;2.4704,1.3674,-2.8669;2.3665,.6358,-2.0931;1.5517,1.9054,-2.9748;2.7086,.8799,-3.7891;6.2868,4.4176,-4.2717;7.0157,3.7032,-4.5931;5.6693,4.6946,-5.1005;6.7824,5.2859,-3.8904;3.1856,3.1307,2.7815;3.7732,3.8958,2.3186;2.1896,3.1609,2.3916;3.1595,3.2918,3.839;5.1101,3.9195,.6488;4.2394,3.6919,1.2276;5.9401,3.3523,1.0151;5.3286,4.9639,.7289; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=Me_triMePh.log NProcShared=64 Mem=60GB Chk=Me_triMePh-DZ.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,8=10,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,96=20/1 7/30=1/1,2,3,16 1/6=300,8=10,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,8=10,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 Me_triMePh-DZ Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 13 13 13 17 17 17 21 21 22 22 23 23 24 24 25 25 26 29 29 30 30 31 31 32 32 33 33 34 37 37 37 41 41 41 45 45 45 49 49 49 53 53 53 57 57 57 2 6 7 3 8 4 12 5 11 6 9 10 13 17 21 29 14 15 16 18 19 20 22 23 24 37 25 53 26 27 26 28 41 30 31 32 45 33 57 34 35 34 36 49 38 39 40 42 43 44 46 47 48 50 51 52 54 55 56 58 59 60 1.384 1.3935 1.0835 1.4092 1.0848 1.4192 1.5652 1.4047 1.3859 1.3817 1.0859 1.085 1.47 1.47 1.65 1.65 1.07 1.07 1.07 1.07 1.07 1.07 1.3952 1.3948 1.3947 1.54 1.3951 1.54 1.3954 1.0997 1.3948 1.0998 1.54 1.3952 1.3948 1.3947 1.54 1.3951 1.54 1.3954 1.0997 1.3948 1.0998 1.54 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 13 3 3 21 11 11 11 14 14 15 11 11 11 18 18 19 12 12 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 12 12 30 29 29 32 29 29 33 30 30 34 31 31 34 32 32 33 22 22 22 38 38 39 26 26 26 42 42 43 30 30 30 46 46 47 34 34 34 50 50 51 23 23 23 54 54 55 31 31 31 58 58 59 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 37 37 37 37 37 37 41 41 41 41 41 41 45 45 45 45 45 45 49 49 49 49 49 49 53 53 53 53 53 53 57 57 57 57 57 57 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 13 17 17 21 29 29 14 15 16 15 16 16 18 19 20 19 20 20 22 23 23 24 37 37 25 53 53 26 27 27 26 28 28 25 41 41 30 31 31 32 45 45 33 57 57 34 35 35 34 36 36 33 49 49 38 39 40 39 40 40 42 43 44 43 44 44 46 47 48 47 48 48 50 51 52 51 52 52 54 55 56 55 56 56 58 59 60 59 60 60 118.5833 120.7048 120.7115 123.3836 118.2701 118.3342 116.6557 117.5183 125.6793 119.9654 122.3353 117.6893 121.0528 119.1031 119.844 120.3314 120.2651 119.4018 117.4517 115.6915 112.9901 120.3209 123.4683 116.1535 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 119.9972 120.0043 119.9985 120.0086 119.9808 120.0106 120.0 120.008 119.992 119.9942 120.0128 119.993 120.0047 119.984 120.0113 119.994 119.9811 120.0249 119.9972 120.0043 119.9985 120.0086 119.9808 120.0105 120.0 120.008 119.992 119.9942 120.0128 119.993 120.0047 119.984 120.0113 119.994 119.9811 120.0249 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 4 4 3 3 11 11 3 3 5 5 4 4 9 9 4 4 4 17 17 17 4 4 4 13 13 13 3 3 29 29 3 3 21 21 12 12 23 23 12 12 22 22 21 21 37 37 21 21 21 24 24 24 21 21 53 53 21 21 21 25 25 25 22 22 27 27 23 23 28 28 24 24 24 25 25 25 12 12 31 31 12 12 30 30 29 29 45 45 29 29 29 32 32 32 29 29 57 57 29 29 29 33 33 33 30 30 35 35 31 31 36 36 32 32 32 33 33 33 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 34 34 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 11 11 11 11 6 6 6 6 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 21 29 29 29 29 22 22 22 22 23 23 23 23 24 24 24 24 37 37 37 37 37 37 25 25 25 25 53 53 53 53 53 53 26 26 26 26 26 26 26 26 41 41 41 41 41 41 30 30 30 30 31 31 31 31 32 32 32 32 45 45 45 45 45 45 33 33 33 33 57 57 57 57 57 57 34 34 34 34 34 34 34 34 49 49 49 49 49 49 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 21 29 21 29 6 9 6 9 13 17 13 17 1 10 1 10 14 15 16 14 15 16 18 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-0.0151 0.0131 -179.9563 -179.9995 0.0311 141.643 -98.357 21.643 -38.3876 81.6124 -158.3876 -179.9729 -0.052 0.0323 179.9532 -179.9798 -0.0055 0.0149 179.9892 -0.0568 179.9619 -179.9777 0.041 -33.1143 86.8857 -153.1143 146.8066 -93.1934 26.8066 -0.0376 179.975 179.9881 0.0007 -19.6203 100.3797 -139.6203 160.354 -79.646 40.354 0.0341 -179.9964 -179.9846 -0.0151 0.0131 -179.9563 -179.9995 0.0311 -78.4048 41.5952 161.5952 101.5647 -138.4353 -18.4353 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 Berny optimization. local minimum Step number 40 out of a maximum of 300 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00009 0.00010 0.00098 0.00197 0.00233 0.00288 0.00384 0.00653 0.00742 0.01041 0.01188 0.01366 0.01385 0.01393 0.01438 0.01473 0.01534 0.01632 0.01765 0.01935 0.02034 0.02076 0.02101 0.02124 0.02151 0.02153 0.02153 0.02158 0.02160 0.02177 0.02194 0.02225 0.02237 0.02281 0.02283 0.02437 0.02863 0.03150 0.04209 0.05567 0.06688 0.06752 0.06829 0.06833 0.06860 0.06878 0.06905 0.06911 0.06919 0.06931 0.06974 0.07029 0.07066 0.07282 0.07489 0.07575 0.10538 0.14723 0.15510 0.15717 0.15726 0.15874 0.15908 0.15980 0.15991 0.15995 0.15997 0.15999 0.15999 0.16000 0.16000 0.16001 0.16001 0.16003 0.16003 0.16005 0.16009 0.16011 0.16014 0.16019 0.16029 0.16035 0.16045 0.16071 0.16101 0.16155 0.16213 0.16486 0.16813 0.18995 0.20405 0.21042 0.21977 0.22352 0.23080 0.23330 0.23452 0.23483 0.23527 0.23671 0.23923 0.24483 0.24538 0.24750 0.24894 0.24999 0.25116 0.25270 0.26817 0.27626 0.28516 0.28519 0.28541 0.28569 0.28653 0.30639 0.32155 0.33519 0.33710 0.33715 0.33723 0.34134 0.34733 0.35380 0.35402 0.35569 0.35594 0.36055 0.36677 0.36979 0.37032 0.37099 0.37144 0.37192 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0.00003 0.00000 0.00001 0.00001 0.00002 0.00009 0.00008 0.00008 0.00005 0.00003 0.00003 -0.00004 -0.00004 -0.00004 0.00000 0.00000 0.00001 0.00005 0.00007 -0.00001 0.00001 -0.00000 0.00005 0.00005 0.00010 0.00005 0.00004 0.00004 0.00003 -0.00004 -0.00007 -0.00003 -0.00006 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00004 -0.00000 -0.00001 0.00003 0.00002 -0.00021 -0.00020 -0.00020 -0.00024 -0.00022 -0.00023 -0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00000 0.00003 0.00001 -0.00013 -0.00014 -0.00014 -0.00011 -0.00012 -0.00012 0.00009 0.00004 0.00004 -0.00001 -0.00006 -0.00001 -0.00001 0.00004 -0.00004 -0.00003 -0.00000 0.00001 -0.00008 -0.00009 -0.00007 -0.00012 -0.00013 -0.00011 -0.00002 -0.00001 -0.00006 -0.00005 0.00025 0.00024 0.00023 0.00029 0.00028 0.00028 0.00001 0.00002 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00000 0.00023 0.00022 0.00022 0.00023 0.00023 0.00023 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 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0.00002 -0.00027 -0.00025 -0.00026 -0.00029 -0.00027 -0.00028 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00001 -0.00035 -0.00036 -0.00035 -0.00033 -0.00034 -0.00033 0.00009 0.00005 0.00004 0.00000 -0.00006 -0.00001 -0.00001 0.00004 -0.00004 -0.00003 -0.00001 0.00001 -0.00012 -0.00013 -0.00011 -0.00016 -0.00017 -0.00015 -0.00002 -0.00001 -0.00007 -0.00005 0.00031 0.00029 0.00029 0.00035 0.00034 0.00033 0.00001 0.00002 -0.00000 0.00000 0.00002 0.00002 0.00001 0.00000 -0.00004 -0.00004 -0.00003 -0.00003 -0.00003 -0.00003 2.62583 2.62885 2.05016 2.65804 2.05382 2.68882 2.95848 2.65446 2.63282 2.62640 2.04837 2.05301 2.74191 2.73141 2.99513 2.99390 2.05976 2.06996 2.08046 2.06493 2.08444 2.06698 2.67148 2.67070 2.63507 2.85885 2.63741 2.85744 2.63270 2.05667 2.63062 2.05647 2.84837 2.67177 2.67202 2.63570 2.85919 2.63737 2.85888 2.63104 2.05713 2.63030 2.05653 2.84834 2.06688 2.06573 2.06817 2.06624 2.07096 2.06679 2.06323 2.06884 2.06647 2.07100 2.06690 2.06643 2.07271 2.06356 2.06541 2.06764 2.06637 2.06566 2.06887 2.10598 2.10832 2.14192 2.07985 2.06034 2.05395 2.01788 2.19371 2.08159 2.10166 2.09947 2.11033 2.09730 2.07522 2.10662 2.09740 2.07881 2.10361 2.08663 1.97190 2.06672 2.12500 2.08655 1.92591 1.93959 1.93117 1.88991 1.87695 1.89863 1.92846 1.97861 1.89365 1.89697 1.88086 1.88235 2.09754 2.12476 2.06088 2.09783 2.12462 2.06067 2.09664 2.13027 2.05531 2.12652 2.07790 2.07876 2.12729 2.07723 2.07865 2.05694 2.11135 2.11458 2.11885 2.10607 2.05784 2.09661 2.14612 2.04043 2.10000 2.13163 2.05149 2.13038 2.07531 2.07748 2.12614 2.07764 2.07934 2.05479 2.11293 2.11510 1.94373 1.93228 1.95293 1.88757 1.86722 1.87690 1.94413 1.93422 1.94310 1.87602 1.88922 1.87423 1.97424 1.93333 1.92706 1.85930 1.88574 1.88039 1.93468 1.94361 1.94402 1.87395 1.87544 1.88916 1.94063 1.95379 1.93525 1.87467 1.86746 1.88854 1.95645 1.94495 1.93148 1.86754 1.87333 1.88661 -0.02704 -3.11796 3.10835 0.01742 -0.02693 -3.13964 3.12088 0.00816 0.07971 -2.87276 -3.11201 0.21869 -0.07904 3.09536 2.85229 -0.25649 -0.58587 2.44876 2.76215 -0.48640 0.02919 -3.14041 3.13802 -0.03158 -0.86170 2.82427 2.31303 -0.28418 0.02536 3.13837 -3.08858 0.02443 0.23365 2.33041 -1.84151 2.86391 -1.32252 0.78875 -0.76929 1.36495 -2.82769 2.87816 -1.27079 0.81976 2.09327 -1.05248 -0.94378 2.19366 -0.82120 2.35257 2.21225 -0.89717 3.13678 -0.01700 -0.00080 3.12860 -3.11818 -0.02504 0.01933 3.11248 -0.01512 3.12912 3.13822 -0.00072 1.23079 -2.95160 -0.85817 -1.92274 0.17806 2.27149 -0.02307 3.12293 -3.11825 0.02775 -1.24895 0.84795 2.95883 1.84529 -2.34100 -0.23012 0.01192 3.12650 -3.13232 -0.01774 0.00726 -3.10727 -3.13875 0.02991 2.69631 -1.49909 0.58576 -0.47320 1.61459 -2.58375 -3.11467 0.01899 -0.00439 3.12926 3.14125 -0.01317 0.03073 -3.12369 -0.01997 3.12721 3.12910 -0.00691 -0.58261 1.50345 -2.69817 2.55128 -1.64584 0.43572 -0.03432 3.11883 3.11952 -0.01051 -0.89866 1.19395 -2.98937 2.23044 -1.96013 0.13973 0.01725 3.13011 -3.12994 -0.01707 0.01000 -3.10283 3.14002 0.02719 -1.50294 0.58220 2.69296 1.60892 -2.58912 -0.47836 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.000678 0.000168 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.337027e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 13 13 13 17 17 17 21 21 22 22 23 23 24 24 25 25 26 29 29 30 30 31 31 32 32 33 33 34 37 37 37 41 41 41 45 45 45 49 49 49 53 53 53 57 57 57 2 6 7 3 8 4 12 5 11 6 9 10 13 17 21 29 14 15 16 18 19 20 22 23 24 37 25 53 26 27 26 28 41 30 31 32 45 33 57 34 35 34 36 49 38 39 40 42 43 44 46 47 48 50 51 52 54 55 56 58 59 60 1.3895 1.3911 1.0849 1.4066 1.0868 1.4229 1.5656 1.4047 1.3932 1.3898 1.084 1.0864 1.451 1.4454 1.585 1.5843 1.09 1.0954 1.1009 1.0927 1.103 1.0938 1.4137 1.4133 1.3944 1.5128 1.3957 1.5121 1.3932 1.0883 1.3921 1.0882 1.5073 1.4138 1.414 1.3948 1.513 1.3956 1.5129 1.3923 1.0886 1.3919 1.0883 1.5073 1.0937 1.0931 1.0944 1.0934 1.0959 1.0937 1.0918 1.0948 1.0935 1.0959 1.0938 1.0935 1.0968 1.092 1.093 1.0941 1.0935 1.0931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 13 3 3 21 11 11 11 14 14 15 11 11 11 18 18 19 12 12 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 12 12 30 29 29 32 29 29 33 30 30 34 31 31 34 32 32 33 22 22 22 38 38 39 26 26 26 42 42 43 30 30 30 46 46 47 34 34 34 50 50 51 23 23 23 54 54 55 31 31 31 58 58 59 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 37 37 37 37 37 37 41 41 41 41 41 41 45 45 45 45 45 45 49 49 49 49 49 49 53 53 53 53 53 53 57 57 57 57 57 57 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 13 17 17 21 29 29 14 15 16 15 16 16 18 19 20 19 20 20 22 23 23 24 37 37 25 53 53 26 27 27 26 28 28 25 41 41 30 31 31 32 45 45 33 57 57 34 35 35 34 36 36 33 49 49 38 39 40 39 40 40 42 43 44 43 44 44 46 47 48 47 48 48 50 51 52 51 52 52 54 55 56 55 56 56 58 59 60 59 60 60 118.5373 120.6638 120.798 122.7231 119.167 118.0487 117.6825 115.6159 125.6902 119.2665 120.4158 120.2908 120.9132 120.1661 118.9016 120.7003 120.1721 119.1073 120.5275 119.5549 112.983 118.4166 121.7524 119.5489 110.3454 111.1306 110.6477 108.2848 107.5413 108.7838 110.4921 113.3658 108.4981 108.6889 107.7656 107.851 120.1821 121.7376 118.0799 120.1971 121.7309 118.0685 120.1282 122.0552 117.761 121.8405 119.0549 119.1045 121.8845 119.0169 119.0981 117.8539 120.9708 121.1567 121.4006 120.6693 117.9055 120.1274 122.9637 116.9074 120.3212 122.1335 117.5414 122.0616 118.9066 119.0311 121.8189 119.0402 119.1377 117.7307 121.0619 121.1864 111.3671 110.7117 111.8947 108.1497 106.9834 107.5393 111.3905 110.823 111.3309 107.4886 108.2444 107.3851 113.1167 110.7708 110.4122 106.5305 108.045 107.7381 110.8493 111.3607 111.3841 107.3696 107.4549 108.2408 111.1896 111.9441 110.8814 107.4098 106.9982 108.206 112.0958 111.4382 110.6659 107.0029 107.3335 108.0948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 4 4 3 3 11 11 3 3 5 5 4 4 9 9 4 4 4 17 17 17 4 4 4 13 13 13 3 3 29 29 3 3 21 21 12 12 23 23 12 12 22 22 21 21 37 37 21 21 21 24 24 24 21 21 53 53 21 21 21 25 25 25 22 22 27 27 23 23 28 28 24 24 24 25 25 25 12 12 31 31 12 12 30 30 29 29 45 45 29 29 29 32 32 32 29 29 57 57 29 29 29 33 33 33 30 30 35 35 31 31 36 36 32 32 32 33 33 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 34 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 11 11 11 11 6 6 6 6 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 21 29 29 29 29 22 22 22 22 23 23 23 23 24 24 24 24 37 37 37 37 37 37 25 25 25 25 53 53 53 53 53 53 26 26 26 26 26 26 26 26 41 41 41 41 41 41 30 30 30 30 31 31 31 31 32 32 32 32 45 45 45 45 45 45 33 33 33 33 57 57 57 57 57 57 34 34 34 34 34 34 34 34 49 49 49 49 49 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 21 29 21 29 6 9 6 9 13 17 13 17 1 10 1 10 14 15 16 14 15 16 18 19 20 18 19 20 22 23 22 23 30 31 30 31 24 37 24 37 25 53 25 53 26 27 26 27 38 39 40 38 39 40 26 28 26 28 54 55 56 54 55 56 25 41 25 41 24 41 24 41 42 43 44 42 43 44 32 45 32 45 33 57 33 57 34 35 34 35 46 47 48 46 47 48 34 36 34 36 58 59 60 58 59 60 33 49 33 49 32 49 32 49 50 51 52 50 51 -1.5482 -178.645 178.0952 0.9984 -1.5443 -179.8895 178.8129 0.4677 4.5677 -164.5935 -178.3047 12.5341 -4.5308 177.3489 163.4186 -14.7017 -33.5622 140.3061 158.269 -27.8626 1.6742 -179.9296 179.797 -1.8068 -49.371 161.8171 132.5279 -16.2839 1.4526 179.8152 -176.9636 1.399 13.3837 133.5194 -105.5137 164.0884 -75.7759 45.191 -44.0757 78.207 -162.0137 164.906 -72.8113 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 7 No pseudopotential on this center. 12 5 No 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0.009941629 -0.001488058 0.002917157 0.016444167 0.005846361 -0.010056563 -0.043070785 0.028347073 -0.000211023 -0.021594337 0.012679409 -0.008057721 0.008168899 0.004525069 0.016611336 0.003520646 0.044813251 0.012690169 6 -1089.37741005 PT736538.500S 2021-03-22T18:32:45.000 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|7 H 1S|2S|3PX|3PY|3PZ|8 H 1S|2S|3PX|3PY|3PZ|9 H 1S|2S|3PX|3PY|3PZ|10 H 1S|2S|3PX|3PY|3PZ|11 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|12 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|14 H 1S|2S|3PX|3PY|3PZ|15 H 1S|2S|3PX|3PY|3PZ|16 H 1S|2S|3PX|3PY|3PZ|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|18 H 1S|2S|3PX|3PY|3PZ|19 H 1S|2S|3PX|3PY|3PZ|20 H 1S|2S|3PX|3PY|3PZ|21 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|22 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|24 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|25 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|26 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|27 H 1S|2S|3PX|3PY|3PZ|28 H 1S|2S|3PX|3PY|3PZ|29 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|30 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|31 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|32 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|33 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|34 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|35 H 1S|2S|3PX|3PY|3PZ|36 H 1S|2S|3PX|3PY|3PZ|37 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|38 H 1S|2S|3PX|3PY|3PZ|39 H 1S|2S|3PX|3PY|3PZ|40 H 1S|2S|3PX|3PY|3PZ|41 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|42 H 1S|2S|3PX|3PY|3PZ|43 H 1S|2S|3PX|3PY|3PZ|44 H 1S|2S|3PX|3PY|3PZ|45 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|46 H 1S|2S|3PX|3PY|3PZ|47 H 1S|2S|3PX|3PY|3PZ|48 H 1S|2S|3PX|3PY|3PZ|49 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|50 H 1S|2S|3PX|3PY|3PZ|51 H 1S|2S|3PX|3PY|3PZ|52 H 1S|2S|3PX|3PY|3PZ|53 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|54 H 1S|2S|3PX|3PY|3PZ|55 H 1S|2S|3PX|3PY|3PZ|56 H 1S|2S|3PX|3PY|3PZ|57 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|58 H 1S|2S|3PX|3PY|3PZ|59 H 1S|2S|3PX|3PY|3PZ|60 H 1S|2S|3PX|3PY|3PZ 1.99652 0.67227 0.74870 0.74051 0.58925 0.48275 0.18795 0.22611 0.45811 0.00283 0.00515 0.00308 0.01124 0.01216 1.99663 0.67944 0.75490 0.74178 0.55014 0.51595 0.22727 0.24826 0.42302 0.00291 0.00644 0.00365 0.01102 0.01343 1.99709 0.66386 0.77249 0.72448 0.58912 0.52155 0.11454 0.15729 0.43304 0.00261 0.00313 0.00547 0.00840 0.01023 1.99654 0.68773 0.76491 0.70891 0.55951 0.38611 0.13830 0.07663 0.37107 0.00390 0.00817 0.01373 0.01755 0.01693 1.99650 0.67173 0.73624 0.75194 0.59921 0.47449 0.19737 0.22722 0.47323 0.00283 0.00451 0.00351 0.01105 0.01094 1.99655 0.68069 0.74489 0.76499 0.54560 0.50585 0.27526 0.17747 0.41627 0.00275 0.00230 0.00799 0.01350 0.01003 0.53314 0.33459 0.00298 0.00632 0.00291 0.53481 0.33689 0.00364 0.00596 0.00273 0.53182 0.33984 0.00358 0.00633 0.00313 0.53427 0.32824 0.00748 0.00191 0.00262 1.99737 0.74941 0.76993 0.77030 0.97541 0.86483 0.34413 0.33606 0.64622 0.00383 0.00797 0.00656 0.00988 0.01093 1.99767 0.56792 0.65059 0.24769 0.47822 0.44869 0.16158 0.13587 0.16053 0.00813 0.01668 0.00816 0.01140 0.00777 1.99693 0.66527 0.65289 0.73982 0.72732 0.50908 0.21337 0.28467 0.29125 0.00399 0.01446 0.00941 0.01295 0.00470 0.54229 0.44592 0.00353 0.00715 0.00841 0.53651 0.28956 0.00472 0.00260 0.00526 0.53901 0.32063 0.00181 0.00549 0.00433 1.99646 0.65971 0.70558 0.67329 0.73573 0.55386 0.28671 0.25056 0.32849 0.00840 0.01355 0.00463 0.00645 0.01251 0.54000 0.30066 0.00436 0.00218 0.00496 0.53757 0.31752 0.00324 0.00213 0.00593 0.53842 0.30902 0.00318 0.00560 0.00260 1.99705 0.66964 0.61878 0.70992 0.73609 0.51703 0.33131 0.21201 0.18762 0.00820 0.00524 0.00826 0.00484 0.00525 1.99664 0.67809 0.60549 0.71776 0.71298 0.47622 0.33404 0.22827 0.20064 0.00989 0.00717 0.01193 0.00712 0.00626 1.99675 0.67669 0.60896 0.68733 0.74490 0.46883 0.33861 0.22863 0.17612 0.01068 0.00800 0.01140 0.00624 0.00572 1.99656 0.67563 0.62241 0.69778 0.74312 0.49669 0.38949 0.30155 0.21445 0.00976 0.00673 0.00905 0.00423 0.00457 1.99656 0.67525 0.62913 0.71741 0.71744 0.49864 0.37819 0.25483 0.27179 0.00864 0.00441 0.00978 0.00605 0.00554 1.99660 0.67889 0.59936 0.71159 0.72701 0.47064 0.33673 0.19678 0.18093 0.00994 0.00757 0.01083 0.00614 0.00662 0.52725 0.35317 0.00336 0.00656 0.00196 0.52724 0.35372 0.00243 0.00281 0.00664 1.99708 0.66777 0.67759 0.63996 0.74906 0.52355 0.24502 0.30626 0.13757 0.00866 0.00743 0.00647 0.00463 0.00447 1.99666 0.67939 0.65274 0.61982 0.76018 0.47834 0.27645 0.31412 0.17264 0.01060 0.01091 0.00999 0.00557 0.00549 1.99692 0.67562 0.67004 0.64127 0.72465 0.49910 0.26844 0.30780 0.20280 0.01058 0.01045 0.00905 0.00712 0.00561 1.99656 0.67401 0.68512 0.65388 0.72772 0.50194 0.30633 0.33518 0.25627 0.00982 0.00727 0.00619 0.00559 0.00519 1.99655 0.67426 0.66713 0.64488 0.75395 0.49858 0.33103 0.38151 0.18588 0.01003 0.00874 0.00776 0.00249 0.00517 1.99661 0.67962 0.66324 0.62970 0.74226 0.47166 0.25714 0.29066 0.16573 0.01042 0.01020 0.00893 0.00622 0.00558 0.52714 0.35496 0.00227 0.00257 0.00704 0.52734 0.35606 0.00525 0.00461 0.00203 1.99676 0.65142 0.72424 0.72238 0.69578 0.59607 0.33512 0.33775 0.30362 0.00649 0.00826 0.00465 0.00866 0.00265 0.53000 0.30031 0.00476 0.00322 0.00401 0.53441 0.32076 0.00256 0.00692 0.00237 0.53692 0.33991 0.00642 0.00287 0.00336 1.99653 0.65040 0.71472 0.71882 0.70784 0.59790 0.33475 0.33721 0.32542 0.00248 0.00892 0.00869 0.00142 0.00924 0.53393 0.31782 0.00372 0.00432 0.00378 0.53258 0.30718 0.00445 0.00350 0.00394 0.53455 0.32082 0.00422 0.00442 0.00313 1.99671 0.65206 0.70993 0.70563 0.72692 0.58930 0.32626 0.31403 0.32677 0.00601 0.00253 0.00922 0.00494 0.00804 0.53626 0.34275 0.00266 0.00487 0.00520 0.53057 0.30165 0.00580 0.00368 0.00252 0.53529 0.32708 0.00264 0.00341 0.00580 1.99653 0.65045 0.71466 0.71899 0.70780 0.59769 0.33380 0.33946 0.32433 0.00467 0.00891 0.00569 0.00251 0.00895 0.53256 0.30789 0.00452 0.00449 0.00288 0.53363 0.31638 0.00395 0.00279 0.00508 0.53477 0.32232 0.00339 0.00544 0.00293 1.99703 0.64772 0.71914 0.69909 0.73803 0.62466 0.32082 0.28983 0.34982 0.00828 0.00461 0.00504 0.00743 0.00679 0.54824 0.25747 0.00532 0.00566 0.00546 0.53764 0.28061 0.00722 0.00266 0.00356 0.53523 0.32664 0.00251 0.00254 0.00703 1.99701 0.65274 0.73978 0.71910 0.69129 0.55327 0.30424 0.33279 0.27843 0.00757 0.00779 0.00383 0.00689 0.00492 0.54689 0.44171 0.00803 0.00365 0.00743 0.53063 0.30606 0.00520 0.00390 0.00299 0.53360 0.32650 0.00277 0.00673 0.00248 Mulliken charges: 1 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 C C C C C C H H H H N B C H H H C H H H C C C C C C H H C C C C C C H H C H H H C H H H C H H H C H H H C H H H C H H H -0.136625 -0.174829 -0.003299 0.249995 -0.160759 -0.144149 0.120059 0.115976 0.115304 0.125484 -0.492848 0.099097 -0.126108 -0.007296 0.161346 0.128742 -0.235915 0.147846 0.133607 0.141181 -0.011222 0.007507 0.031119 -0.172001 -0.173656 0.060366 0.107700 0.107168 0.024464 0.007112 -0.029452 -0.171077 -0.167953 0.062032 0.106019 0.104710 -0.393859 0.157707 0.132989 0.110522 -0.414349 0.136433 0.148352 0.132854 -0.378353 0.108266 0.155781 0.125776 -0.414445 0.147653 0.138174 0.131133 -0.418299 0.177844 0.168309 0.126061 -0.299638 -0.007705 0.151221 0.127928 -0.00000 -10.29718 -10.29667 -10.29616 -10.29554 -10.29503 -10.29477 -10.29234 -10.28582 -10.28363 -10.28346 -10.28264 -10.27963 -10.27873 -10.27852 -10.27775 -10.27735 -10.27651 -10.27636 -10.27513 -10.26844 -10.26566 -10.26481 -6.83934 -1.04288 -0.95305 -0.94856 -0.93899 -0.87590 -0.87181 -0.86912 -0.86645 -0.83981 -0.83904 -0.80925 -0.78955 -0.78776 -0.77285 -0.76599 -0.76208 -0.76065 -0.74618 -0.69064 -0.66742 -0.65881 -0.65284 -0.65161 -0.64695 -0.61252 -0.58527 -0.56568 -0.56141 -0.55810 -0.55363 -0.55149 -0.54821 -0.52508 -0.51366 -0.51052 -0.50689 -0.50258 -0.50070 -0.49704 -0.49521 -0.49190 -0.48915 -0.48590 -0.48347 -0.47651 -0.47490 -0.47352 -0.46976 -0.46775 -0.46687 -0.46666 -0.45899 -0.45436 -0.44440 -0.44266 -0.43439 -0.43231 -0.42418 -0.41582 -0.41145 -0.40582 -0.40148 -0.39955 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176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|7 H 1S|2S|3PX|3PY|3PZ|8 H 1S|2S|3PX|3PY|3PZ|9 H 1S|2S|3PX|3PY|3PZ|10 H 1S|2S|3PX|3PY|3PZ|11 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|12 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|14 H 1S|2S|3PX|3PY|3PZ|15 H 1S|2S|3PX|3PY|3PZ|16 H 1S|2S|3PX|3PY|3PZ|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|18 H 1S|2S|3PX|3PY|3PZ|19 H 1S|2S|3PX|3PY|3PZ|20 H 1S|2S|3PX|3PY|3PZ|21 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|22 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|24 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|25 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|26 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|27 H 1S|2S|3PX|3PY|3PZ|28 H 1S|2S|3PX|3PY|3PZ|29 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|30 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|31 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|32 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|33 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|34 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|35 H 1S|2S|3PX|3PY|3PZ|36 H 1S|2S|3PX|3PY|3PZ|37 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|38 H 1S|2S|3PX|3PY|3PZ|39 H 1S|2S|3PX|3PY|3PZ|40 H 1S|2S|3PX|3PY|3PZ|41 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|42 H 1S|2S|3PX|3PY|3PZ|43 H 1S|2S|3PX|3PY|3PZ|44 H 1S|2S|3PX|3PY|3PZ|45 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|46 H 1S|2S|3PX|3PY|3PZ|47 H 1S|2S|3PX|3PY|3PZ|48 H 1S|2S|3PX|3PY|3PZ|49 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|50 H 1S|2S|3PX|3PY|3PZ|51 H 1S|2S|3PX|3PY|3PZ|52 H 1S|2S|3PX|3PY|3PZ|53 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|54 H 1S|2S|3PX|3PY|3PZ|55 H 1S|2S|3PX|3PY|3PZ|56 H 1S|2S|3PX|3PY|3PZ|57 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|58 H 1S|2S|3PX|3PY|3PZ|59 H 1S|2S|3PX|3PY|3PZ|60 H 1S|2S|3PX|3PY|3PZ 1.99652 0.67288 0.74932 0.71630 0.60970 0.48703 0.19226 0.26473 0.41437 0.00342 0.00605 0.00391 0.00989 0.01098 1.99666 0.68187 0.75669 0.71954 0.56430 0.52591 0.21548 0.28122 0.38079 0.00297 0.00739 0.00467 0.01004 0.01215 1.99717 0.66324 0.77662 0.69644 0.60698 0.55356 0.13189 0.17528 0.38751 0.00365 0.00436 0.00526 0.00745 0.00934 1.99662 0.68567 0.75920 0.69171 0.57380 0.40348 0.13885 0.12084 0.33266 0.00544 0.01021 0.00883 0.01995 0.01612 1.99651 0.67212 0.73466 0.72730 0.61860 0.48194 0.20284 0.24589 0.44742 0.00289 0.00513 0.00432 0.00976 0.01063 1.99655 0.68200 0.74356 0.72883 0.57697 0.50717 0.27771 0.21097 0.37538 0.00505 0.00350 0.00675 0.01228 0.00878 0.53250 0.33281 0.00292 0.00603 0.00320 0.53013 0.33292 0.00409 0.00505 0.00331 0.53178 0.33675 0.00368 0.00529 0.00359 0.53359 0.32576 0.00745 0.00203 0.00247 1.99709 0.74491 0.87178 0.79826 0.87106 0.81729 0.46286 0.37124 0.48514 0.00573 0.00718 0.00922 0.00681 0.00974 1.99704 0.57070 0.63309 0.31014 0.48856 0.39941 0.15202 0.15164 0.15047 0.00863 0.01551 0.00907 0.01175 0.00891 1.99646 0.65947 0.68953 0.70779 0.69022 0.55551 0.27066 0.30958 0.27665 0.00484 0.01093 0.01259 0.00881 0.00928 0.52808 0.34563 0.00256 0.00403 0.00517 0.52651 0.32125 0.00549 0.00233 0.00319 0.52918 0.34308 0.00256 0.00533 0.00290 1.99631 0.65722 0.71045 0.69304 0.68986 0.55569 0.30885 0.28368 0.27808 0.00663 0.01033 0.01228 0.00255 0.01478 0.52834 0.32260 0.00319 0.00309 0.00473 0.52778 0.34634 0.00436 0.00352 0.00289 0.52899 0.31937 0.00396 0.00390 0.00298 1.99722 0.66521 0.63508 0.68860 0.74704 0.56648 0.31552 0.25748 0.14471 0.00878 0.00595 0.00760 0.00377 0.00463 1.99666 0.67945 0.61137 0.69330 0.72960 0.47260 0.31321 0.24725 0.17790 0.01039 0.00832 0.01134 0.00676 0.00567 1.99665 0.67867 0.61449 0.66863 0.75204 0.47327 0.31916 0.25307 0.15069 0.01037 0.00917 0.01173 0.00588 0.00525 1.99657 0.67575 0.63373 0.68118 0.75465 0.49639 0.38089 0.32758 0.19784 0.00981 0.00761 0.00934 0.00299 0.00468 1.99657 0.67573 0.64380 0.69753 0.72820 0.49622 0.35534 0.29212 0.26132 0.01026 0.00494 0.00773 0.00603 0.00551 1.99660 0.68083 0.61572 0.68182 0.75276 0.45651 0.30956 0.22635 0.14431 0.01072 0.00873 0.01072 0.00619 0.00578 0.53243 0.35261 0.00397 0.00568 0.00247 0.53257 0.35338 0.00241 0.00236 0.00736 1.99719 0.66728 0.69419 0.62175 0.75346 0.54790 0.19716 0.34081 0.14824 0.00819 0.00786 0.00540 0.00474 0.00460 1.99667 0.68039 0.67558 0.59933 0.75854 0.47238 0.23686 0.32992 0.16273 0.01045 0.01182 0.00908 0.00549 0.00559 1.99673 0.67819 0.68893 0.61602 0.73058 0.48026 0.22537 0.32810 0.18395 0.00994 0.01201 0.00818 0.00660 0.00569 1.99657 0.67506 0.70519 0.63468 0.73129 0.50013 0.28366 0.36768 0.25242 0.00966 0.00886 0.00497 0.00561 0.00534 1.99657 0.67550 0.68335 0.62900 0.75718 0.49481 0.31812 0.40323 0.19223 0.01058 0.00904 0.00739 0.00277 0.00473 1.99660 0.68058 0.69639 0.60725 0.74731 0.45571 0.21646 0.31831 0.14609 0.01074 0.01109 0.00830 0.00616 0.00591 0.53257 0.35589 0.00270 0.00256 0.00686 0.53262 0.35469 0.00611 0.00405 0.00196 1.99660 0.65025 0.71165 0.71570 0.69609 0.60756 0.36052 0.35275 0.28979 0.00759 0.00703 0.00553 0.00543 0.00534 0.51993 0.31617 0.00358 0.00478 0.00338 0.52757 0.33874 0.00317 0.00600 0.00214 0.52496 0.33507 0.00607 0.00243 0.00308 1.99644 0.64954 0.70777 0.70880 0.70759 0.60796 0.34272 0.34036 0.33048 0.00516 0.00606 0.00787 0.00371 0.00819 0.52556 0.33005 0.00259 0.00326 0.00545 0.52274 0.31942 0.00376 0.00499 0.00262 0.52510 0.32871 0.00551 0.00290 0.00290 1.99657 0.65108 0.70319 0.70612 0.71355 0.60340 0.31066 0.34050 0.34512 0.00751 0.00245 0.00720 0.00512 0.00872 0.52520 0.33751 0.00243 0.00509 0.00426 0.52084 0.32781 0.00528 0.00403 0.00244 0.52738 0.33945 0.00219 0.00288 0.00627 1.99644 0.64954 0.71042 0.70955 0.70385 0.60751 0.34462 0.35039 0.31880 0.00494 0.00923 0.00570 0.00217 0.00899 0.52277 0.31963 0.00421 0.00430 0.00285 0.52527 0.33012 0.00384 0.00266 0.00481 0.52559 0.33102 0.00354 0.00529 0.00247 1.99662 0.64984 0.71484 0.69763 0.71152 0.61091 0.34390 0.31317 0.35196 0.00956 0.00366 0.00333 0.00757 0.00673 0.52372 0.33615 0.00342 0.00561 0.00261 0.52048 0.32315 0.00658 0.00224 0.00321 0.52685 0.33422 0.00233 0.00217 0.00683 1.99663 0.65071 0.70679 0.71742 0.69875 0.60347 0.34325 0.36031 0.29518 0.00676 0.00763 0.00585 0.00278 0.00796 0.52558 0.35198 0.00449 0.00307 0.00420 0.51971 0.31497 0.00276 0.00611 0.00295 0.52758 0.33872 0.00499 0.00426 0.00208 Mulliken charges: 1 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 C C C C C C H H H H N B C H H H C H H H C C C C C C H H C C C C C C H H C H H H C H H H C H H H C H H H C H H H C H H H -0.137375 -0.159684 -0.018750 0.236623 -0.159995 -0.135497 0.122541 0.124495 0.118916 0.128709 -0.458294 0.093049 -0.202316 0.114522 0.141242 0.116945 -0.219771 0.138052 0.115112 0.140798 -0.048077 0.036181 0.050953 -0.179006 -0.181299 0.093382 0.102851 0.101921 0.001232 0.045167 0.029467 -0.181099 -0.184514 0.093103 0.099426 0.100563 -0.411831 0.152150 0.122377 0.128400 -0.422645 0.133103 0.146466 0.134881 -0.401185 0.125509 0.139601 0.121834 -0.422144 0.146234 0.133312 0.132095 -0.421227 0.128491 0.144339 0.127596 -0.403493 0.110678 0.153517 0.122371 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 96 97 98 99 100 101 102 103 104 105 O O O O O V V V V V -0.303135 -0.300834 -0.297796 -0.293233 -0.260080 0.011465 0.068277 0.071351 0.079292 0.083212 1.146707 1.157690 1.197991 1.220950 1.504570 1.136047 1.282114 1.336528 1.354465 1.347586 1.081974581524D+03 -0.4601 1.4986 -0.3387 1.6038 -162.2923 -149.7500 -159.3275 0.1679 1.9429 -4.3469 -5.1690 7.3733 -2.2042 0.1679 1.9429 -4.3469 -1543.9404 -1034.8379 -48.2965 -484.4949 -366.6376 -14.4804 -480.1468 -359.9558 -30.1333 -10.7876 -14609.1548 -8344.7917 -4729.3030 -3041.7728 -268.2221 -2939.7633 991.3620 -199.7079 989.1056 -3691.0696 -3106.2451 -2228.6886 218.9797 -92.9663 -965.3554 0 -1089.37741 3.894E-9 3.089E-6 -3.8430303,5.4818354,-1.6388051,0.1248235,1.4445354,-3.2318415 C01 [X(C26H32B1N1)] -0.1810006 0.5895885 -0.1332446 -0.000003817 0.000000662 -0.000001366 0.000005581 0.000005389 -0.000001455 -0.000006558 -0.000011695 0.000007288 0.000003697 0.000005759 -0.000003125 0.000000786 0.000001459 -0.000002131 0.000000633 -0.000003743 0.000001692 0.000000271 -0.000000054 0.000000020 -0.000000376 -0.000000408 -0.000000056 -0.000000383 0.000000638 0.000000453 -0.000000132 -0.000000234 -0.000000924 0.000000419 -0.000008380 0.000001951 0.000006163 -0.000001938 -0.000015490 -0.000004478 0.000001711 -0.000005271 0.000001220 0.000002567 -0.000002489 -0.000000015 -0.000000109 -0.000000688 -0.000001638 0.000002835 0.000001237 0.000002154 0.000000066 0.000002192 -0.000000390 -0.000000824 -0.000001479 -0.000001855 -0.000000156 -0.000000299 0.000000897 -0.000000213 -0.000001696 -0.000008151 0.000007873 0.000011009 0.000003203 -0.000004481 -0.000004514 -0.000001132 0.000000089 -0.000001169 -0.000001165 0.000001352 -0.000000190 0.000000754 -0.000001606 0.000000971 -0.000000593 0.000001211 0.000002491 -0.000000085 0.000000707 0.000001497 0.000000041 0.000001347 -0.000000258 -0.000002736 -0.000001167 0.000010305 -0.000005747 -0.000002829 -0.000007014 0.000003856 0.000004297 -0.000002206 0.000002768 -0.000001939 0.000000741 -0.000000886 -0.000001551 0.000001721 0.000000187 -0.000000532 -0.000001495 0.000001103 -0.000000795 0.000000771 -0.000000682 -0.000000163 -0.000000428 0.000002027 0.000003151 0.000004064 0.000000586 -0.000000041 0.000000070 0.000000609 -0.000002137 0.000000408 0.000000409 -0.000001461 0.000000627 -0.000000377 0.000002334 -0.000000702 -0.000000035 0.000001793 0.000002043 -0.000000947 0.000000271 0.000001546 0.000000658 0.000000423 0.000001162 0.000000542 0.000009727 -0.000003647 -0.000000521 -0.000003657 0.000003397 0.000001992 -0.000003677 -0.000000039 0.000000739 -0.000001721 0.000000422 -0.000000996 -0.000000691 0.000001546 0.000001137 -0.000001633 -0.000000187 -0.000000142 -0.000000821 -0.000001112 0.000000738 0.000000127 -0.000000070 0.000002900 -0.000000603 -0.000002146 -0.000000273 0.000001075 0.000001588 -0.000001703 0.000000031 -0.000000572 -0.000000841 0.000001483 0.000001768 0.000003056 -0.000001410 -0.000002904 -0.000001201 0.000000079 0.000002154 -0.000000690 0.000000789 0.000000136 -0.000000583 0.000001424 -0.000000147 337.09589999999974 AuxInfo=1/0/N:41,49,37,53,45,57,13,17,1,6,2,5,24,25,32,33,26,34,22,23,30,31,3,4,21,29,12,11/E:(1,2)(3,4,5,6)(7,8)(13,14,15,16)(17,18)(19,20,21,22)(25,26)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:60nC3C3C3C3C3C3HHHHNBCHHHCHHHC3C3C3C3C3C3HHC3C3C3C3C3C3HHCHHHCHHHCHHHCHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s11;s13;s13;s13;s11;s17;s17;s17;s12;s21;s21;s22;s23;s24s25;s24;s25;s12;s29;s29;s30;s31;s32s33;s32;s33;s22;s37;s37;s37;s26;s41;s41;s41;s30;s45;s45;s45;s34;s49;s49;s49;s23;s53;s53;s53;s31;s57;s57;s57;/rC:-.6426,.9017,.7591;.7314,1.0694,.8806;1.3995,2.2222,.4299;.6074,3.2879,-.0813;-.7809,3.1136,-.205;-1.3906,1.9309,.1965;-1.1197,-.0146,1.0906;1.3285,.263,1.2982;-1.3981,3.9154,-.5938;-2.4669,1.8287,.0904;1.2056,4.4773,-.4919;2.9544,2.0957,.299;2.158,5.1577,.3657;2.4725,4.5021,1.1777;3.0484,5.4609,-.1956;1.7028,6.0519,.8186;.4787,5.38,-1.3555;-.0195,4.8263,-2.1551;-.2741,5.9846,-.8221;1.1925,6.0665,-1.8197;3.7255,1.172,1.3307;4.4774,.0667,.8711;3.6918,1.4216,2.7214;5.1606,-.7427,1.778;4.4062,.603,3.5975;5.1444,-.488,3.1476;5.7242,-1.5957,1.4048;4.3816,.8222,4.6632;3.7449,2.7448,-.9109;3.3062,2.5887,-2.2458;4.9383,3.4693,-.6869;4.0401,3.1447,-3.2935;5.629,4.0378,-1.7582;5.2,3.8827,-3.0732;3.6914,3.0008,-4.3146;6.5337,4.6092,-1.5599;4.5567,-.286,-.5979;5.1479,.4482,-1.1527;5.0172,-1.2679,-.7355;3.5671,-.3176,-1.0641;5.8742,-1.3871,4.1124;6.1473,-.853,5.0266;5.2471,-2.2377,4.4028;6.7873,-1.7915,3.6664;2.0552,1.8229,-2.617;1.8581,.9772,-1.9552;1.174,2.4705,-2.5659;2.1302,1.4425,-3.6396;5.9839,4.4612,-4.2233;6.6958,3.7276,-4.6182;5.326,4.7538,-5.0466;6.5562,5.34,-3.9137;2.9468,2.5997,3.3075;3.4598,3.5434,3.0856;1.9321,2.6785,2.912;2.8838,2.5184,4.3957;5.5068,3.6747,.6999;4.7614,4.0719,1.3955;5.8726,2.736,1.125;6.3389,4.3831,.6748; Gaussian 16 GINC-IRENE3393 ZOUBRITL Me_triMePh-DZ ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.09589999999974 AuxInfo=1/0/N:41,49,37,53,45,57,13,17,1,6,2,5,24,25,32,33,26,34,22,23,30,31,3,4,21,29,12,11/E:(1,2)(3,4,5,6)(7,8)(13,14,15,16)(17,18)(19,20,21,22)(25,26)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:60nC3C3C3C3C3C3HHHHNBCHHHCHHHC3C3C3C3C3C3HHC3C3C3C3C3C3HHCHHHCHHHCHHHCHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s11;s13;s13;s13;s11;s17;s17;s17;s12;s21;s21;s22;s23;s24s25;s24;s25;s12;s29;s29;s30;s31;s32s33;s32;s33;s22;s37;s37;s37;s26;s41;s41;s41;s30;s45;s45;s45;s34;s49;s49;s49;s23;s53;s53;s53;s31;s57;s57;s57;/rC:-.6426,.9017,.7591;.7314,1.0694,.8806;1.3995,2.2222,.4299;.6074,3.2879,-.0813;-.7809,3.1136,-.205;-1.3906,1.9309,.1965;-1.1197,-.0146,1.0906;1.3285,.263,1.2982;-1.3981,3.9154,-.5938;-2.4669,1.8287,.0904;1.2056,4.4773,-.4919;2.9544,2.0957,.299;2.158,5.1577,.3657;2.4725,4.5021,1.1777;3.0484,5.4609,-.1956;1.7028,6.0519,.8186;.4787,5.38,-1.3555;-.0195,4.8263,-2.1551;-.2741,5.9846,-.8221;1.1925,6.0665,-1.8197;3.7255,1.172,1.3308;4.4774,.0667,.8711;3.6918,1.4216,2.7214;5.1606,-.7427,1.778;4.4062,.603,3.5975;5.1444,-.488,3.1476;5.7242,-1.5957,1.4048;4.3816,.8222,4.6632;3.7449,2.7448,-.9109;3.3062,2.5887,-2.2458;4.9383,3.4693,-.6869;4.0401,3.1447,-3.2935;5.629,4.0378,-1.7582;5.2,3.8827,-3.0732;3.6914,3.0008,-4.3146;6.5337,4.6092,-1.5599;4.5567,-.286,-.5979;5.1479,.4482,-1.1527;5.0172,-1.2679,-.7355;3.5671,-.3176,-1.0641;5.8742,-1.3871,4.1124;6.1473,-.853,5.0266;5.2471,-2.2377,4.4028;6.7873,-1.7915,3.6664;2.0552,1.8229,-2.617;1.8581,.9772,-1.9552;1.174,2.4705,-2.5659;2.1302,1.4425,-3.6396;5.9839,4.4612,-4.2233;6.6958,3.7276,-4.6182;5.326,4.7538,-5.0466;6.5562,5.34,-3.9137;2.9468,2.5997,3.3075;3.4598,3.5434,3.0856;1.9321,2.6785,2.912;2.8838,2.5184,4.3957;5.5068,3.6747,.6999;4.7614,4.0719,1.3955;5.8726,2.736,1.125;6.3389,4.3831,.6748; Me_triMePh-DZ Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 13 13 13 17 17 17 21 21 22 22 23 23 24 24 25 25 26 29 29 30 30 31 31 32 32 33 33 34 37 37 37 41 41 41 45 45 45 49 49 49 53 53 53 57 57 57 2 6 7 3 8 4 12 5 11 6 9 10 13 17 21 29 14 15 16 18 19 20 22 23 24 37 25 53 26 27 26 28 41 30 31 32 45 33 57 34 35 34 36 49 38 39 40 42 43 44 46 47 48 50 51 52 54 55 56 58 59 60 1.3895 1.3911 1.0849 1.4066 1.0868 1.4229 1.5656 1.4047 1.3932 1.3898 1.084 1.0864 1.451 1.4454 1.585 1.5843 1.09 1.0954 1.1009 1.0927 1.103 1.0938 1.4137 1.4133 1.3944 1.5128 1.3957 1.5121 1.3932 1.0883 1.3921 1.0882 1.5073 1.4138 1.414 1.3948 1.513 1.3956 1.5129 1.3923 1.0886 1.3919 1.0883 1.5073 1.0937 1.0931 1.0944 1.0934 1.0959 1.0937 1.0918 1.0948 1.0935 1.0959 1.0938 1.0935 1.0968 1.092 1.093 1.0941 1.0935 1.0931 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 13 3 3 21 11 11 11 14 14 15 11 11 11 18 18 19 12 12 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 12 12 30 29 29 32 29 29 33 30 30 34 31 31 34 32 32 33 22 22 22 38 38 39 26 26 26 42 42 43 30 30 30 46 46 47 34 34 34 50 50 51 23 23 23 54 54 55 31 31 31 58 58 59 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 37 37 37 37 37 37 41 41 41 41 41 41 45 45 45 45 45 45 49 49 49 49 49 49 53 53 53 53 53 53 57 57 57 57 57 57 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 13 17 17 21 29 29 14 15 16 15 16 16 18 19 20 19 20 20 22 23 23 24 37 37 25 53 53 26 27 27 26 28 28 25 41 41 30 31 31 32 45 45 33 57 57 34 35 35 34 36 36 33 49 49 38 39 40 39 40 40 42 43 44 43 44 44 46 47 48 47 48 48 50 51 52 51 52 52 54 55 56 55 56 56 58 59 60 59 60 60 118.5373 120.6638 120.798 122.7231 119.167 118.0487 117.6825 115.6159 125.6902 119.2665 120.4158 120.2908 120.9132 120.1661 118.9016 120.7003 120.1721 119.1073 120.5275 119.5549 112.983 118.4166 121.7524 119.5489 110.3454 111.1306 110.6477 108.2848 107.5413 108.7838 110.4921 113.3658 108.4981 108.6889 107.7656 107.851 120.1821 121.7376 118.0799 120.1971 121.7309 118.0685 120.1282 122.0552 117.761 121.8405 119.0549 119.1045 121.8845 119.0169 119.0981 117.8539 120.9708 121.1567 121.4006 120.6693 117.9055 120.1274 122.9637 116.9074 120.3212 122.1335 117.5414 122.0616 118.9066 119.0311 121.8189 119.0402 119.1377 117.7307 121.0619 121.1864 111.3671 110.7117 111.8947 108.1497 106.9834 107.5393 111.3905 110.823 111.3309 107.4886 108.2444 107.3851 113.1167 110.7708 110.4122 106.5305 108.045 107.7381 110.8493 111.3607 111.3841 107.3696 107.4549 108.2408 111.1896 111.9441 110.8814 107.4098 106.9982 108.206 112.0958 111.4382 110.6659 107.0029 107.3335 108.0948 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 4 4 3 3 11 11 3 3 5 5 4 4 9 9 4 4 4 17 17 17 4 4 4 13 13 13 3 3 29 29 3 3 21 21 12 12 23 23 12 12 22 22 21 21 37 37 21 21 21 24 24 24 21 21 53 53 21 21 21 25 25 25 22 22 27 27 23 23 28 28 24 24 24 25 25 25 12 12 31 31 12 12 30 30 29 29 45 45 29 29 29 32 32 32 29 29 57 57 29 29 29 33 33 33 30 30 35 35 31 31 36 36 32 32 32 33 33 33 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 34 34 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 11 11 11 11 6 6 6 6 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 21 29 29 29 29 22 22 22 22 23 23 23 23 24 24 24 24 37 37 37 37 37 37 25 25 25 25 53 53 53 53 53 53 26 26 26 26 26 26 26 26 41 41 41 41 41 41 30 30 30 30 31 31 31 31 32 32 32 32 45 45 45 45 45 45 33 33 33 33 57 57 57 57 57 57 34 34 34 34 34 34 34 34 49 49 49 49 49 49 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 21 29 21 29 6 9 6 9 13 17 13 17 1 10 1 10 14 15 16 14 15 16 18 19 20 18 19 20 22 23 22 23 30 31 30 31 24 37 24 37 25 53 25 53 26 27 26 27 38 39 40 38 39 40 26 28 26 28 54 55 56 54 55 56 25 41 25 41 24 41 24 41 42 43 44 42 43 44 32 45 32 45 33 57 33 57 34 35 34 35 46 47 48 46 47 48 34 36 34 36 58 59 60 58 59 60 33 49 33 49 32 49 32 49 50 51 52 50 51 52 -1.5482 -178.645 178.0952 0.9984 -1.5443 -179.8895 178.8129 0.4677 4.5677 -164.5935 -178.3047 12.5341 -4.5308 177.3489 163.4186 -14.7017 -33.5622 140.3061 158.269 -27.8626 1.6742 -179.9296 179.797 -1.8068 -49.371 161.8171 132.5279 -16.2839 1.4526 179.8152 -176.9636 1.399 13.3837 133.5194 -105.5137 164.0884 -75.7759 45.191 -44.0757 78.207 -162.0137 164.906 -72.8113 46.968 119.933 -60.3068 -54.0741 125.6861 -47.0515 134.7891 126.7491 -51.4103 179.7208 -0.9768 -0.048 179.2544 -178.6557 -1.4302 1.1094 178.3349 -0.8651 179.2865 179.8073 -0.0411 70.5197 -169.1137 -49.1678 -110.1636 10.203 130.1489 -1.3216 178.9313 -178.6643 1.5886 -71.5443 48.5982 169.5433 105.7439 -134.1136 -13.1685 0.6836 179.1349 -179.468 -1.0168 0.4147 -178.0336 -179.8385 1.7133 154.5068 -85.8712 33.5813 -27.0934 92.5287 -148.0188 -178.4625 1.0849 -0.2539 179.2935 179.9838 -0.7539 1.7615 -178.9761 -1.1415 179.1776 179.2844 -0.3966 -33.374 86.1492 -154.5877 146.187 -94.2898 24.9733 -1.9653 178.6963 178.7392 -0.5992 -51.5072 68.3914 -171.295 127.7747 -112.3267 7.9868 0.9875 179.341 -179.3319 -0.9784 0.5714 -177.7799 179.9092 1.5579 -86.1101 33.3599 154.297 92.1863 -148.3436 -27.4066 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00008 0.00016 0.00082 0.00104 0.00201 0.00227 0.00256 0.00343 0.00636 0.00833 0.01012 0.01134 0.01199 0.01511 0.01546 0.01638 0.01647 0.01652 0.01810 0.01890 0.02007 0.02015 0.02032 0.02056 0.02176 0.02216 0.02229 0.02279 0.02328 0.02344 0.02380 0.02425 0.02496 0.02646 0.02687 0.02957 0.03061 0.03329 0.03908 0.05305 0.05687 0.05756 0.05761 0.05775 0.05783 0.05840 0.05965 0.05967 0.05972 0.05977 0.06040 0.06057 0.06198 0.06318 0.06424 0.06519 0.08740 0.11143 0.11722 0.12097 0.12100 0.12236 0.12250 0.12365 0.12382 0.12408 0.12414 0.12439 0.12779 0.12889 0.12898 0.12997 0.13512 0.14222 0.14363 0.14392 0.14456 0.14497 0.14629 0.14676 0.14695 0.14706 0.14797 0.15054 0.15418 0.15637 0.15818 0.17027 0.17306 0.17334 0.17478 0.17693 0.18185 0.18241 0.18287 0.18951 0.19126 0.19166 0.19208 0.19529 0.19577 0.19781 0.20835 0.20879 0.20900 0.21981 0.22915 0.23414 0.25422 0.25962 0.26232 0.26681 0.28273 0.28677 0.30104 0.31602 0.31695 0.31791 0.32266 0.32612 0.32659 0.33119 0.33371 0.33843 0.33904 0.34087 0.34099 0.34316 0.34365 0.34378 0.34457 0.34524 0.34602 0.34608 0.34690 0.34793 0.34829 0.34879 0.35016 0.35027 0.35034 0.35064 0.35337 0.35554 0.35590 0.35979 0.36030 0.36187 0.36207 0.36326 0.36471 0.36754 0.37077 0.37326 0.39571 0.40487 0.41270 0.41670 0.42084 0.46594 0.47130 0.47311 0.48001 0.48080 0.48203 0.49673 0.50015 0.50429 0.51732 0.51791 0.52890 0.58724 0.65943 0.67579 Angle between quadratic step and forces= 82.37 degrees. 1 2 0.00037657 0.00000008 0.00000007 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 2.62582 2.62885 2.05016 2.65805 2.05382 2.68882 2.95846 2.65446 2.63282 2.62639 2.04837 2.05301 2.74192 2.73142 2.99513 2.99392 2.05976 2.06996 2.08045 2.06493 2.08443 2.06698 2.67147 2.67070 2.63507 2.85885 2.63741 2.85744 2.63270 2.05667 2.63062 2.05647 2.84838 2.67176 2.67201 2.63570 2.85919 2.63738 2.85887 2.63105 2.05713 2.63030 2.05653 2.84834 2.06688 2.06573 2.06816 2.06624 2.07096 2.06679 2.06322 2.06885 2.06647 2.07100 2.06690 2.06643 2.07271 2.06356 2.06540 2.06764 2.06637 2.06566 2.06887 2.10598 2.10832 2.14192 2.07986 2.06034 2.05395 2.01788 2.19371 2.08159 2.10165 2.09947 2.11033 2.09729 2.07522 2.10662 2.09740 2.07881 2.10360 2.08663 1.97193 2.06676 2.12498 2.08652 1.92589 1.93960 1.93117 1.88993 1.87695 1.89864 1.92845 1.97861 1.89365 1.89698 1.88086 1.88236 2.09757 2.12472 2.06088 2.09784 2.12460 2.06068 2.09663 2.13026 2.05532 2.12652 2.07790 2.07876 2.12729 2.07724 2.07865 2.05694 2.11134 2.11458 2.11884 2.10608 2.05784 2.09662 2.14612 2.04042 2.10000 2.13163 2.05148 2.13038 2.07531 2.07748 2.12614 2.07764 2.07934 2.05479 2.11293 2.11510 1.94372 1.93228 1.95293 1.88757 1.86721 1.87691 1.94413 1.93423 1.94309 1.87603 1.88922 1.87422 1.97426 1.93332 1.92706 1.85931 1.88574 1.88039 1.93469 1.94361 1.94402 1.87395 1.87544 1.88916 1.94062 1.95379 1.93525 1.87465 1.86747 1.88855 1.95644 1.94496 1.93148 1.86755 1.87332 1.88661 -0.02702 -3.11794 3.10835 0.01742 -0.02695 -3.13966 3.12087 0.00816 0.07972 -2.87270 -3.11200 0.21876 -0.07908 3.09532 2.85219 -0.25659 -0.58577 2.44880 2.76231 -0.48629 0.02922 -3.14036 3.13805 -0.03153 -0.86169 2.82424 2.31305 -0.28421 0.02535 3.13837 -3.08860 0.02442 0.23359 2.33035 -1.84156 2.86388 -1.32254 0.78873 -0.76927 1.36497 -2.82767 2.87815 -1.27080 0.81975 2.09323 -1.05255 -0.94377 2.19364 -0.82120 2.35251 2.21219 -0.89728 3.13672 -0.01705 -0.00084 3.12858 -3.11813 -0.02496 0.01936 3.11253 -0.01510 3.12914 3.13823 -0.00072 1.23080 -2.95159 -0.85814 -1.92272 0.17808 2.27153 -0.02307 3.12294 -3.11828 0.02773 -1.24868 0.84820 2.95909 1.84558 -2.34072 -0.22983 0.01193 3.12649 -3.13231 -0.01775 0.00724 -3.10727 -3.13877 0.02990 2.69665 -1.49873 0.58610 -0.47287 1.61493 -2.58342 -3.11476 0.01894 -0.00443 3.12926 3.14131 -0.01316 0.03074 -3.12372 -0.01992 3.12724 3.12910 -0.00692 -0.58249 1.50359 -2.69806 2.55144 -1.64567 0.43587 -0.03430 3.11884 3.11959 -0.01046 -0.89897 1.19366 -2.98966 2.23009 -1.96047 0.13940 0.01724 3.13009 -3.12993 -0.01708 0.00997 -3.10285 3.14001 0.02719 -1.50290 0.58224 2.69299 1.60896 -2.58908 -0.47833 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 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-0.00003 -0.00001 -0.00016 -0.00017 -0.00015 -0.00019 -0.00020 -0.00017 -0.00004 -0.00002 -0.00014 -0.00012 0.00060 0.00057 0.00055 0.00070 0.00068 0.00065 0.00002 0.00001 -0.00001 -0.00001 0.00003 0.00004 0.00001 0.00002 -0.00072 -0.00070 -0.00070 -0.00072 -0.00071 -0.00070 0.00002 -0.00002 -0.00000 -0.00003 -0.00000 0.00000 0.00003 -0.00001 0.00002 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00004 -0.00001 -0.00000 0.00002 0.00000 0.00001 0.00000 0.00003 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00003 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00004 -0.00007 -0.00008 0.00004 0.00005 0.00002 -0.00003 0.00003 -0.00005 0.00001 0.00002 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00005 0.00005 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00000 0.00002 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00005 -0.00003 -0.00001 -0.00003 0.00001 0.00000 -0.00004 -0.00006 -0.00001 -0.00003 0.00005 0.00004 0.00002 0.00001 -0.00004 -0.00021 -0.00002 -0.00019 0.00010 0.00011 0.00029 0.00030 -0.00018 -0.00008 -0.00037 -0.00027 -0.00009 -0.00009 -0.00010 -0.00010 -0.00011 0.00014 -0.00010 0.00015 0.00001 0.00002 0.00001 0.00003 0.00050 0.00042 0.00045 0.00027 0.00020 0.00022 -0.00015 -0.00015 -0.00015 0.00006 0.00006 0.00006 0.00011 0.00016 0.00002 0.00007 0.00008 0.00014 0.00017 0.00024 0.00010 0.00012 0.00005 0.00007 -0.00009 -0.00014 -0.00005 -0.00009 -0.00002 -0.00002 -0.00004 -0.00004 0.00007 0.00006 0.00006 0.00008 0.00008 0.00008 0.00001 -0.00000 0.00005 0.00004 -0.00041 -0.00038 -0.00038 -0.00045 -0.00042 -0.00043 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00002 0.00003 0.00003 -0.00030 -0.00032 -0.00031 -0.00030 -0.00032 -0.00031 0.00010 0.00008 0.00004 0.00002 -0.00006 0.00004 0.00000 0.00011 -0.00005 -0.00003 -0.00003 -0.00001 -0.00016 -0.00017 -0.00015 -0.00019 -0.00020 -0.00017 -0.00004 -0.00002 -0.00014 -0.00012 0.00060 0.00057 0.00055 0.00070 0.00068 0.00065 0.00002 0.00001 -0.00001 -0.00001 0.00003 0.00004 0.00001 0.00002 -0.00072 -0.00070 -0.00070 -0.00072 -0.00071 -0.00070 2.62584 2.62884 2.05016 2.65802 2.05382 2.68883 2.95849 2.65445 2.63283 2.62641 2.04837 2.05301 2.74191 2.73143 2.99513 2.99388 2.05975 2.06996 2.08047 2.06493 2.08444 2.06698 2.67149 2.67070 2.63507 2.85885 2.63742 2.85744 2.63270 2.05666 2.63061 2.05647 2.84837 2.67178 2.67203 2.63570 2.85918 2.63737 2.85887 2.63104 2.05712 2.63030 2.05653 2.84834 2.06688 2.06573 2.06817 2.06624 2.07096 2.06679 2.06323 2.06884 2.06647 2.07100 2.06690 2.06644 2.07271 2.06356 2.06541 2.06763 2.06638 2.06567 2.06887 2.10598 2.10833 2.14192 2.07985 2.06035 2.05396 2.01791 2.19370 2.08158 2.10166 2.09947 2.11034 2.09730 2.07522 2.10661 2.09741 2.07881 2.10360 2.08659 1.97185 2.06668 2.12502 2.08657 1.92591 1.93956 1.93120 1.88987 1.87696 1.89866 1.92846 1.97861 1.89365 1.89697 1.88087 1.88236 2.09753 2.12478 2.06088 2.09783 2.12462 2.06067 2.09663 2.13029 2.05529 2.12652 2.07790 2.07876 2.12729 2.07723 2.07865 2.05694 2.11135 2.11458 2.11884 2.10608 2.05784 2.09661 2.14612 2.04043 2.10000 2.13165 2.05147 2.13038 2.07531 2.07748 2.12614 2.07765 2.07934 2.05479 2.11295 2.11508 1.94373 1.93228 1.95295 1.88757 1.86721 1.87690 1.94413 1.93422 1.94310 1.87602 1.88922 1.87423 1.97424 1.93333 1.92706 1.85930 1.88573 1.88040 1.93468 1.94362 1.94402 1.87396 1.87543 1.88916 1.94063 1.95381 1.93525 1.87467 1.86745 1.88854 1.95649 1.94493 1.93148 1.86752 1.87333 1.88661 -0.02706 -3.11800 3.10834 0.01740 -0.02690 -3.13963 3.12089 0.00817 0.07968 -2.87290 -3.11202 0.21858 -0.07898 3.09543 2.85248 -0.25629 -0.58595 2.44872 2.76195 -0.48656 0.02913 -3.14045 3.13795 -0.03164 -0.86180 2.82438 2.31295 -0.28406 0.02536 3.13839 -3.08858 0.02444 0.23409 2.33078 -1.84111 2.86416 -1.32234 0.78895 -0.76941 1.36482 -2.82782 2.87822 -1.27074 0.81981 2.09334 -1.05239 -0.94375 2.19370 -0.82112 2.35266 2.21236 -0.89704 3.13682 -0.01693 -0.00079 3.12865 -3.11822 -0.02510 0.01932 3.11244 -0.01512 3.12912 3.13819 -0.00076 1.23087 -2.95153 -0.85808 -1.92263 0.17816 2.27160 -0.02306 3.12294 -3.11823 0.02777 -1.24909 0.84782 2.95871 1.84513 -2.34115 -0.23026 0.01192 3.12648 -3.13232 -0.01776 0.00726 -3.10725 -3.13874 0.02993 2.69635 -1.49905 0.58579 -0.47317 1.61462 -2.58372 -3.11465 0.01901 -0.00439 3.12928 3.14125 -0.01311 0.03075 -3.12362 -0.01997 3.12721 3.12908 -0.00693 -0.58265 1.50342 -2.69821 2.55126 -1.64586 0.43570 -0.03434 3.11882 3.11945 -0.01058 -0.89837 1.19423 -2.98911 2.23079 -1.95980 0.14005 0.01725 3.13010 -3.12994 -0.01709 0.01000 -3.10281 3.14002 0.02721 -1.50362 0.58154 2.69229 1.60823 -2.58980 -0.47904 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.001609 0.000377 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.440707e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 13 13 13 17 17 17 21 21 22 22 23 23 24 24 25 25 26 29 29 30 30 31 31 32 32 33 33 34 37 37 37 41 41 41 45 45 45 49 49 49 53 53 53 57 57 57 2 6 7 3 8 4 12 5 11 6 9 10 13 17 21 29 14 15 16 18 19 20 22 23 24 37 25 53 26 27 26 28 41 30 31 32 45 33 57 34 35 34 36 49 38 39 40 42 43 44 46 47 48 50 51 52 54 55 56 58 59 60 1.3895 1.3911 1.0849 1.4066 1.0868 1.4229 1.5656 1.4047 1.3932 1.3898 1.084 1.0864 1.451 1.4454 1.585 1.5843 1.09 1.0954 1.1009 1.0927 1.103 1.0938 1.4137 1.4133 1.3944 1.5128 1.3957 1.5121 1.3932 1.0883 1.3921 1.0882 1.5073 1.4138 1.414 1.3948 1.513 1.3956 1.5129 1.3923 1.0886 1.3919 1.0883 1.5073 1.0937 1.0931 1.0944 1.0934 1.0959 1.0937 1.0918 1.0948 1.0935 1.0959 1.0938 1.0935 1.0968 1.092 1.093 1.0941 1.0935 1.0931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 13 3 3 21 11 11 11 14 14 15 11 11 11 18 18 19 12 12 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 12 12 30 29 29 32 29 29 33 30 30 34 31 31 34 32 32 33 22 22 22 38 38 39 26 26 26 42 42 43 30 30 30 46 46 47 34 34 34 50 50 51 23 23 23 54 54 55 31 31 31 58 58 59 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 37 37 37 37 37 37 41 41 41 41 41 41 45 45 45 45 45 45 49 49 49 49 49 49 53 53 53 53 53 53 57 57 57 57 57 57 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 13 17 17 21 29 29 14 15 16 15 16 16 18 19 20 19 20 20 22 23 23 24 37 37 25 53 53 26 27 27 26 28 28 25 41 41 30 31 31 32 45 45 33 57 57 34 35 35 34 36 36 33 49 49 38 39 40 39 40 40 42 43 44 43 44 44 46 47 48 47 48 48 50 51 52 51 52 52 54 55 56 55 56 56 58 59 60 59 60 60 118.5373 120.6638 120.798 122.7231 119.167 118.0487 117.6825 115.6159 125.6902 119.2665 120.4158 120.2908 120.9132 120.1661 118.9016 120.7003 120.1721 119.1073 120.5275 119.5549 112.983 118.4166 121.7524 119.5489 110.3454 111.1306 110.6477 108.2848 107.5413 108.7838 110.4921 113.3658 108.4981 108.6889 107.7656 107.851 120.1821 121.7376 118.0799 120.1971 121.7309 118.0685 120.1282 122.0552 117.761 121.8405 119.0549 119.1045 121.8845 119.0169 119.0981 117.8539 120.9708 121.1567 121.4006 120.6693 117.9055 120.1274 122.9637 116.9074 120.3212 122.1335 117.5414 122.0616 118.9066 119.0311 121.8189 119.0402 119.1377 117.7307 121.0619 121.1864 111.3671 110.7117 111.8947 108.1497 106.9834 107.5393 111.3905 110.823 111.3309 107.4886 108.2444 107.3851 113.1167 110.7708 110.4122 106.5305 108.045 107.7381 110.8493 111.3607 111.3841 107.3696 107.4549 108.2408 111.1896 111.9441 110.8814 107.4098 106.9982 108.206 112.0958 111.4382 110.6659 107.0029 107.3335 108.0948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 4 4 3 3 11 11 3 3 5 5 4 4 9 9 4 4 4 17 17 17 4 4 4 13 13 13 3 3 29 29 3 3 21 21 12 12 23 23 12 12 22 22 21 21 37 37 21 21 21 24 24 24 21 21 53 53 21 21 21 25 25 25 22 22 27 27 23 23 28 28 24 24 24 25 25 25 12 12 31 31 12 12 30 30 29 29 45 45 29 29 29 32 32 32 29 29 57 57 29 29 29 33 33 33 30 30 35 35 31 31 36 36 32 32 32 33 33 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 34 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 11 11 11 11 6 6 6 6 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 21 29 29 29 29 22 22 22 22 23 23 23 23 24 24 24 24 37 37 37 37 37 37 25 25 25 25 53 53 53 53 53 53 26 26 26 26 26 26 26 26 41 41 41 41 41 41 30 30 30 30 31 31 31 31 32 32 32 32 45 45 45 45 45 45 33 33 33 33 57 57 57 57 57 57 34 34 34 34 34 34 34 34 49 49 49 49 49 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 21 29 21 29 6 9 6 9 13 17 13 17 1 10 1 10 14 15 16 14 15 16 18 19 20 18 19 20 22 23 22 23 30 31 30 31 24 37 24 37 25 53 25 53 26 27 26 27 38 39 40 38 39 40 26 28 26 28 54 55 56 54 55 56 25 41 25 41 24 41 24 41 42 43 44 42 43 44 32 45 32 45 33 57 33 57 34 35 34 35 46 47 48 46 47 48 34 36 34 36 58 59 60 58 59 60 33 49 33 49 32 49 32 49 50 51 52 50 51 -1.5482 -178.645 178.0952 0.9984 -1.5443 -179.8895 178.8129 0.4677 4.5677 -164.5935 -178.3047 12.5341 -4.5308 177.3489 163.4186 -14.7017 -33.5622 140.3061 158.269 -27.8626 1.6742 -179.9296 179.797 -1.8068 -49.371 161.8171 132.5279 -16.2839 1.4526 179.8152 -176.9636 1.399 13.3837 133.5194 -105.5137 164.0884 -75.7759 45.191 -44.0757 78.207 -162.0137 164.906 -72.8113 46.968 119.933 -60.3068 -54.0741 125.6861 -47.0515 134.7891 126.7491 -51.4103 179.7208 -0.9768 -0.048 179.2544 -178.6557 -1.4302 1.1094 178.3349 -0.8651 179.2865 179.8073 -0.0411 70.5197 -169.1137 -49.1678 -110.1636 10.203 130.1489 -1.3216 178.9313 -178.6643 1.5886 -71.5443 48.5982 169.5433 105.7439 -134.1136 -13.1685 0.6836 179.1349 -179.468 -1.0168 0.4147 -178.0336 -179.8385 1.7133 154.5068 -85.8712 33.5813 -27.0934 92.5287 -148.0188 -178.4625 1.0849 -0.2539 179.2935 179.9838 -0.7539 1.7615 -178.9761 -1.1415 179.1776 179.2844 -0.3966 -33.374 86.1492 -154.5877 146.187 -94.2898 24.9733 -1.9653 178.6963 178.7392 -0.5992 -51.5072 68.3914 -171.295 127.7747 -112.3267 7.9868 0.9875 179.341 -179.3319 -0.9784 0.5714 -177.7799 179.9092 1.5579 -86.1101 33.3599 154.297 92.1863 -148.3436 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0.2209062 0.1658971 0.1200100 1 -1089.37741005 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 183 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 180 vectors produced by pass 0 Test12= 4.52D-14 1.00D-09 XBig12= 1.49D+02 3.02D+00. AX will form 96 AO Fock derivatives at one time. 180 vectors produced by pass 1 Test12= 4.52D-14 1.00D-09 XBig12= 1.16D+01 5.82D-01. 180 vectors produced by pass 2 Test12= 4.52D-14 1.00D-09 XBig12= 2.47D-01 6.54D-02. 180 vectors produced by pass 3 Test12= 4.52D-14 1.00D-09 XBig12= 2.27D-03 6.57D-03. 180 vectors produced by pass 4 Test12= 4.52D-14 1.00D-09 XBig12= 1.39D-05 2.75D-04. 180 vectors produced by pass 5 Test12= 4.52D-14 1.00D-09 XBig12= 7.09D-08 1.76D-05. 151 vectors produced by pass 6 Test12= 4.52D-14 1.00D-09 XBig12= 3.54D-10 1.31D-06. 17 vectors produced by pass 7 Test12= 4.52D-14 1.00D-09 XBig12= 1.54D-12 7.72D-08. 3 vectors produced by pass 8 Test12= 4.52D-14 1.00D-09 XBig12= 6.68D-15 4.79D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 1251 with 183 vectors. Isotropic polarizability for W= 0.000000 338.53 Bohr**3. 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-0.00073 -0.00049 0.00032 0.00060 -0.00001 -0.00000 0.00055 -0.00141 -0.00009 -0.00328 0.00035 0.00169 -0.00066 0.00105 0.00073 0.00170 -0.00235 0.00199 0.00199 -0.00240 0.00090 0.01271 -0.01094 0.00215 0.01015 -0.00901 0.01561 -0.01247 0.00206 -0.00999 0.00164 0.00801 -0.01219 0.00709 0.01998 -0.01836 0.07035 -0.02746 -0.02200 -0.06073 0.01763 -0.00160 0.00088 -0.00076 -0.00064 -0.00063 0.00066 -0.00044 -0.00092 0.00109 -0.00021 -0.00046 0.00042 -0.00044 -0.00059 0.00011 -0.00092 -0.00004 0.00048 0.00122 0.00020 -0.00027 0.00020 -0.00019 -0.00026 0.00013 -0.00005 -0.00017 0.00045 0.00045 -0.00006 -0.00095 -0.00084 0.00215 0.00343 0.00083 0.00688 0.00506 -0.00241 -0.00020 -0.00160 0.00126 0.00261 -0.00850 -0.00794 -0.00258 -0.01994 -0.01310 0.00735 0.00550 -0.00101 0.01097 0.03027 0.02962 -0.02539 0.00711 0.02444 0.00318 0.00598 -0.00175 0.00007 -0.02198 -0.05784 -0.01178 0.06812 -0.00446 -0.00250 0.00305 -0.00367 0.00121 0.00163 -0.00189 -0.00068 -0.03299 -0.01737 -0.00489 -0.01595 -0.01947 0.00431 0.00879 0.00006 0.00369 0.00408 0.01130 -0.00716 -0.00289 -0.02271 -0.02031 -0.00102 -0.00843 0.02791 -0.00569 0.00637 -0.00586 -0.02970 0.00669 0.02036 -0.00750 0.07213 0.03353 -0.02206 -0.01187 -0.01107 -0.01957 0.03667 -0.00369 -0.05605 -0.03986 -0.05463 0.05163 0.00841 0.01739 0.00061 -0.02201 -0.01427 -0.01422 -0.04197 -0.04987 -0.00334 -0.01728 0.01785 -0.00095 -0.00182 -0.00232 0.00069 -0.00048 -0.00066 0.00022 0.00312 0.00013 -0.00310 0.00258 0.00602 0.00485 -0.00384 0.00101 -0.00448 -0.00539 -0.00500 0.00192 0.00800 -0.00382 -0.00812 -0.00667 0.00615 -0.00120 0.00275 0.00665 0.00797 -0.00201 -0.01310 -0.00064 -0.00141 0.00044 -0.00017 0.00021 0.00161 -0.00091 0.00235 0.00017 0.00194 -0.00102 -0.00270 0.00041 0.00441 -0.00029 0.00400 0.00486 -0.00048 -0.00238 -0.00305 -0.02120 -0.04163 -0.04694 0.02554 -0.00978 0.00342 0.01741 0.02872 0.00000 -0.04546 -0.03698 -0.06837 -0.06014 0.03005 0.00283 0.07443 0.09084 0.13521 -0.00897 -0.12831 -0.00028 -0.00089 -0.00143 0.00077 -0.00018 -0.00272 -0.00043 0.00093 0.00046 -0.00115 -0.00040 -0.00055 -0.00021 0.00085 0.00009 -0.00131 0.00018 -0.00010 0.00071 -0.00128 0.00004 0.00093 0.00005 -0.00016 -0.00036 0.00041 0.00148 -0.00068 -0.00047 -0.00231 0.02212 0.05730 0.02231 -0.05587 0.00565 -0.02264 -0.03289 -0.02942 0.01553 0.04215 0.02137 0.07872 0.03561 -0.05040 0.01046 -0.07949 -0.08485 -0.10871 0.07949 0.09426 0.00011 0.00048 -0.00002 -0.00127 -0.00002 0.00017 -0.00160 0.00092 0.00041 0.00065 0.00076 0.00128 -0.00097 -0.00296 0.00003 -0.00074 -0.00211 0.00098 0.00052 0.00089 0.00052 -0.00082 0.00039 0.00027 0.00024 -0.00036 -0.00158 0.00011 -0.00065 0.00347 -0.00355 -0.01151 0.01125 0.02092 0.00129 0.01750 0.01632 -0.00299 -0.01053 -0.00269 0.00034 -0.01414 0.02354 0.03292 0.00252 0.05263 0.06932 -0.02972 -0.05661 -0.00894 0.00023 0.00101 0.00027 -0.00120 0.00013 0.00044 -0.00001 0.00008 0.00032 0.00023 -0.00038 -0.00093 -0.00071 0.00113 -0.00022 -0.00016 0.00054 -0.00057 0.00003 -0.00062 -0.00044 -0.00029 -0.00080 -0.00022 0.00002 -0.00036 -0.00030 0.00073 0.00050 -0.00051 1 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 2 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 3 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 4 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 5 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 6 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 7 H 1S 2S 3PX 3PY 3PZ 8 H 1S 2S 3PX 3PY 3PZ 9 H 1S 2S 3PX 3PY 3PZ 10 H 1S 2S 3PX 3PY 3PZ 11 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 12 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 13 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 14 H 1S 2S 3PX 3PY 3PZ 15 H 1S 2S 3PX 3PY 3PZ 16 H 1S 2S 3PX 3PY 3PZ 17 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 18 H 1S 2S 3PX 3PY 3PZ 19 H 1S 2S 3PX 3PY 3PZ 20 H 1S 2S 3PX 3PY 3PZ 21 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 22 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 23 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 24 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 25 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 26 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 27 H 1S 2S 3PX 3PY 3PZ 28 H 1S 2S 3PX 3PY 3PZ 29 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 30 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 31 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 32 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 33 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 34 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 35 H 1S 2S 3PX 3PY 3PZ 36 H 1S 2S 3PX 3PY 3PZ 37 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 38 H 1S 2S 3PX 3PY 3PZ 39 H 1S 2S 3PX 3PY 3PZ 40 H 1S 2S 3PX 3PY 3PZ 41 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 42 H 1S 2S 3PX 3PY 3PZ 43 H 1S 2S 3PX 3PY 3PZ 44 H 1S 2S 3PX 3PY 3PZ 45 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 46 H 1S 2S 3PX 3PY 3PZ 47 H 1S 2S 3PX 3PY 3PZ 48 H 1S 2S 3PX 3PY 3PZ 49 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 50 H 1S 2S 3PX 3PY 3PZ 51 H 1S 2S 3PX 3PY 3PZ 52 H 1S 2S 3PX 3PY 3PZ 53 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 54 H 1S 2S 3PX 3PY 3PZ 55 H 1S 2S 3PX 3PY 3PZ 56 H 1S 2S 3PX 3PY 3PZ 57 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 58 H 1S 2S 3PX 3PY 3PZ 59 H 1S 2S 3PX 3PY 3PZ 60 H 1S 2S 3PX 3PY 3PZ 1 Mulliken charges: 1 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 C C C C C C H H H H N B C H H H C H H H C C C C C C H H C C C C C C H H C H H H C H H H C H H H C H H H C H H H C H H H -0.137375 -0.159684 -0.018751 0.236623 -0.159995 -0.135497 0.122541 0.124495 0.118916 0.128709 -0.458294 0.093049 -0.202316 0.114522 0.141242 0.116945 -0.219771 0.138052 0.115112 0.140798 -0.048077 0.036181 0.050953 -0.179006 -0.181299 0.093382 0.102851 0.101921 0.001231 0.045167 0.029467 -0.181099 -0.184513 0.093103 0.099426 0.100563 -0.411831 0.152150 0.122377 0.128401 -0.422645 0.133103 0.146466 0.134881 -0.401185 0.125509 0.139601 0.121834 -0.422144 0.146234 0.133312 0.132095 -0.421227 0.128491 0.144339 0.127596 -0.403493 0.110678 0.153517 0.122371 -0.00000 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|7 H 1S|2S|3PX|3PY|3PZ|8 H 1S|2S|3PX|3PY|3PZ|9 H 1S|2S|3PX|3PY|3PZ|10 H 1S|2S|3PX|3PY|3PZ|11 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|12 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|14 H 1S|2S|3PX|3PY|3PZ|15 H 1S|2S|3PX|3PY|3PZ|16 H 1S|2S|3PX|3PY|3PZ|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|18 H 1S|2S|3PX|3PY|3PZ|19 H 1S|2S|3PX|3PY|3PZ|20 H 1S|2S|3PX|3PY|3PZ|21 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|22 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|24 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|25 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|26 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|27 H 1S|2S|3PX|3PY|3PZ|28 H 1S|2S|3PX|3PY|3PZ|29 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|30 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|31 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|32 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|33 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|34 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|35 H 1S|2S|3PX|3PY|3PZ|36 H 1S|2S|3PX|3PY|3PZ|37 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|38 H 1S|2S|3PX|3PY|3PZ|39 H 1S|2S|3PX|3PY|3PZ|40 H 1S|2S|3PX|3PY|3PZ|41 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|42 H 1S|2S|3PX|3PY|3PZ|43 H 1S|2S|3PX|3PY|3PZ|44 H 1S|2S|3PX|3PY|3PZ|45 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|46 H 1S|2S|3PX|3PY|3PZ|47 H 1S|2S|3PX|3PY|3PZ|48 H 1S|2S|3PX|3PY|3PZ|49 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|50 H 1S|2S|3PX|3PY|3PZ|51 H 1S|2S|3PX|3PY|3PZ|52 H 1S|2S|3PX|3PY|3PZ|53 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|54 H 1S|2S|3PX|3PY|3PZ|55 H 1S|2S|3PX|3PY|3PZ|56 H 1S|2S|3PX|3PY|3PZ|57 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|58 H 1S|2S|3PX|3PY|3PZ|59 H 1S|2S|3PX|3PY|3PZ|60 H 1S|2S|3PX|3PY|3PZ 1.99652 0.67288 0.74932 0.71630 0.60970 0.48703 0.19226 0.26473 0.41437 0.00342 0.00605 0.00391 0.00989 0.01098 1.99666 0.68187 0.75669 0.71954 0.56430 0.52591 0.21548 0.28122 0.38079 0.00297 0.00739 0.00467 0.01004 0.01215 1.99717 0.66324 0.77662 0.69644 0.60698 0.55356 0.13189 0.17528 0.38751 0.00365 0.00436 0.00526 0.00745 0.00934 1.99662 0.68567 0.75920 0.69171 0.57380 0.40348 0.13885 0.12084 0.33266 0.00544 0.01021 0.00883 0.01995 0.01612 1.99651 0.67212 0.73466 0.72730 0.61860 0.48194 0.20284 0.24589 0.44742 0.00289 0.00513 0.00432 0.00976 0.01063 1.99655 0.68200 0.74356 0.72883 0.57697 0.50717 0.27771 0.21097 0.37538 0.00505 0.00350 0.00675 0.01228 0.00878 0.53250 0.33281 0.00292 0.00603 0.00320 0.53013 0.33292 0.00409 0.00505 0.00331 0.53178 0.33675 0.00368 0.00529 0.00359 0.53359 0.32576 0.00745 0.00203 0.00247 1.99709 0.74491 0.87178 0.79826 0.87106 0.81729 0.46286 0.37124 0.48514 0.00573 0.00718 0.00922 0.00681 0.00974 1.99704 0.57070 0.63309 0.31014 0.48856 0.39941 0.15202 0.15164 0.15047 0.00863 0.01551 0.00907 0.01175 0.00891 1.99646 0.65947 0.68953 0.70779 0.69022 0.55551 0.27066 0.30958 0.27665 0.00484 0.01093 0.01259 0.00881 0.00928 0.52808 0.34563 0.00256 0.00403 0.00517 0.52651 0.32125 0.00549 0.00233 0.00319 0.52918 0.34308 0.00256 0.00533 0.00290 1.99631 0.65722 0.71045 0.69304 0.68986 0.55569 0.30885 0.28368 0.27808 0.00663 0.01033 0.01228 0.00255 0.01478 0.52834 0.32260 0.00319 0.00309 0.00473 0.52778 0.34634 0.00436 0.00352 0.00289 0.52899 0.31937 0.00396 0.00390 0.00298 1.99722 0.66522 0.63508 0.68860 0.74704 0.56648 0.31552 0.25748 0.14471 0.00878 0.00595 0.00760 0.00377 0.00463 1.99666 0.67945 0.61137 0.69330 0.72960 0.47260 0.31321 0.24725 0.17790 0.01039 0.00832 0.01134 0.00676 0.00567 1.99665 0.67867 0.61449 0.66863 0.75204 0.47327 0.31916 0.25307 0.15069 0.01037 0.00917 0.01173 0.00588 0.00525 1.99657 0.67575 0.63373 0.68118 0.75465 0.49639 0.38089 0.32758 0.19784 0.00981 0.00761 0.00934 0.00299 0.00468 1.99657 0.67573 0.64380 0.69753 0.72820 0.49622 0.35534 0.29212 0.26132 0.01026 0.00494 0.00773 0.00603 0.00551 1.99660 0.68083 0.61572 0.68182 0.75276 0.45651 0.30956 0.22635 0.14431 0.01072 0.00873 0.01072 0.00619 0.00578 0.53243 0.35261 0.00397 0.00568 0.00247 0.53257 0.35338 0.00241 0.00236 0.00736 1.99719 0.66728 0.69419 0.62175 0.75346 0.54790 0.19716 0.34081 0.14824 0.00819 0.00786 0.00540 0.00474 0.00460 1.99667 0.68039 0.67558 0.59933 0.75854 0.47238 0.23686 0.32992 0.16273 0.01045 0.01182 0.00908 0.00549 0.00559 1.99673 0.67819 0.68893 0.61602 0.73058 0.48026 0.22537 0.32810 0.18395 0.00994 0.01201 0.00818 0.00660 0.00569 1.99657 0.67506 0.70519 0.63468 0.73129 0.50013 0.28366 0.36768 0.25242 0.00966 0.00886 0.00497 0.00561 0.00534 1.99657 0.67550 0.68335 0.62900 0.75718 0.49481 0.31812 0.40323 0.19223 0.01058 0.00904 0.00739 0.00277 0.00473 1.99660 0.68058 0.69639 0.60725 0.74731 0.45571 0.21646 0.31831 0.14609 0.01074 0.01109 0.00830 0.00616 0.00591 0.53257 0.35589 0.00270 0.00256 0.00686 0.53262 0.35469 0.00611 0.00405 0.00196 1.99660 0.65025 0.71165 0.71570 0.69609 0.60756 0.36052 0.35275 0.28979 0.00759 0.00703 0.00553 0.00543 0.00534 0.51993 0.31617 0.00358 0.00478 0.00338 0.52757 0.33874 0.00317 0.00600 0.00214 0.52496 0.33507 0.00607 0.00243 0.00308 1.99644 0.64954 0.70777 0.70880 0.70759 0.60796 0.34272 0.34036 0.33048 0.00516 0.00606 0.00787 0.00371 0.00819 0.52556 0.33005 0.00259 0.00326 0.00545 0.52274 0.31942 0.00376 0.00499 0.00262 0.52510 0.32871 0.00551 0.00290 0.00290 1.99657 0.65108 0.70319 0.70612 0.71355 0.60340 0.31066 0.34050 0.34512 0.00751 0.00245 0.00720 0.00512 0.00872 0.52520 0.33751 0.00243 0.00509 0.00426 0.52084 0.32781 0.00528 0.00403 0.00244 0.52738 0.33945 0.00219 0.00288 0.00627 1.99644 0.64954 0.71042 0.70955 0.70385 0.60751 0.34462 0.35039 0.31880 0.00494 0.00923 0.00570 0.00217 0.00899 0.52277 0.31963 0.00421 0.00430 0.00285 0.52527 0.33012 0.00384 0.00266 0.00481 0.52559 0.33102 0.00354 0.00529 0.00247 1.99662 0.64984 0.71484 0.69763 0.71152 0.61091 0.34390 0.31317 0.35196 0.00956 0.00366 0.00333 0.00757 0.00673 0.52372 0.33615 0.00342 0.00561 0.00261 0.52048 0.32315 0.00658 0.00224 0.00321 0.52685 0.33422 0.00233 0.00217 0.00683 1.99663 0.65071 0.70679 0.71742 0.69875 0.60347 0.34325 0.36031 0.29518 0.00676 0.00763 0.00585 0.00278 0.00796 0.52558 0.35198 0.00449 0.00307 0.00420 0.51971 0.31497 0.00276 0.00611 0.00295 0.52758 0.33872 0.00499 0.00426 0.00208 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 11 12 13 17 21 22 23 24 25 26 29 30 31 32 33 34 37 41 45 49 53 57 C C C C C C N B C C C C C C C C C C C C C C C C C C C C -0.014834 -0.035188 -0.018751 0.236623 -0.041079 -0.006788 -0.458294 0.093049 0.170393 0.174191 -0.048077 0.036181 0.050953 -0.076155 -0.079379 0.093382 0.001231 0.045167 0.029467 -0.081673 -0.083951 0.093103 -0.008904 -0.008194 -0.014242 -0.010503 -0.020801 -0.016927 0.00000 351.919 -4.128 318.656 8.142 -57.107 345.014 329.636 4.761 312.220 10.092 -31.712 328.725 -8.6209 -4.1144 -0.0005 0.0004 0.0007 3.6632 27.8003 33.5873 34.2781 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.6204 33.5762 34.1250 37.1483 42.5713 47.7736 49.6793 78.4993 90.3844 107.8050 127.9416 139.4945 143.1150 154.0313 157.3140 168.2507 176.9696 185.2214 201.5255 206.9456 214.2363 218.2913 226.3272 237.1308 252.0468 258.7129 290.3322 293.8977 301.8132 323.4126 346.8171 349.8457 352.8019 361.8954 391.3143 457.9971 481.3458 498.0430 511.9944 525.8163 534.6341 542.1868 542.5098 543.9620 549.1362 560.1375 568.7627 575.8984 580.3705 590.5744 601.2630 652.3537 688.4640 744.1944 756.9826 777.1054 781.6243 794.3307 867.3213 878.4174 882.1922 888.0848 903.6151 911.7925 913.5924 958.6802 959.5112 985.7876 989.3056 992.9892 1002.3929 1010.9608 1044.1571 1045.0251 1047.2133 1049.1638 1053.7214 1058.8072 1060.0747 1062.8547 1066.3812 1067.6570 1068.1434 1068.7954 1088.6786 1101.7488 1117.4231 1140.3353 1148.5947 1168.5545 1191.8147 1196.7182 1204.6531 1216.4511 1250.5181 1260.3225 1277.1761 1285.6441 1287.4645 1316.2195 1319.5101 1322.2077 1333.8655 1335.4069 1354.7517 1413.7757 1425.8224 1427.2211 1428.2195 1429.6813 1433.9925 1435.2507 1462.3435 1462.8523 1463.7304 1476.9255 1481.8559 1483.5912 1489.8224 1498.9015 1500.6806 1502.4267 1502.7177 1502.8460 1505.9421 1506.7953 1508.1603 1508.9492 1509.9169 1513.2328 1516.6291 1524.0330 1529.9182 1535.9488 1538.8001 1560.5023 1638.5032 1640.3905 1642.0241 1676.2563 1695.6656 1696.2246 2988.8750 3006.6011 3058.8972 3060.2729 3060.3778 3068.5537 3072.4009 3072.9478 3099.7050 3104.2503 3132.3201 3132.6116 3133.5454 3144.1214 3144.4663 3148.2386 3154.1462 3154.4829 3154.7700 3154.7996 3155.5092 3164.3214 3171.3346 3182.6219 3183.3164 3186.1071 3188.5146 3189.0629 3204.2871 3210.1443 3232.3477 3240.7543 3.8160 1.2745 3.0411 2.5195 3.4316 1.0280 3.7709 3.2330 2.7501 1.8679 2.7213 1.6796 2.2609 2.1735 2.6294 1.9825 2.6515 2.4369 2.1796 1.7229 1.7860 1.7369 2.6923 1.8430 1.5372 1.9130 2.5019 2.3956 1.7233 3.0201 3.2462 3.3020 2.7699 3.7492 2.8484 3.8278 4.4636 2.9157 3.0547 3.6808 3.7179 3.9514 3.5412 3.6278 4.7298 3.5987 3.6556 3.7869 3.9388 4.0469 3.9038 5.5175 4.2995 3.7396 3.2508 4.5560 1.8252 2.7216 3.0467 1.3259 1.3531 1.6688 4.1577 1.3010 1.3000 2.6223 2.6881 1.4030 3.1682 3.3521 3.1338 1.2974 1.5952 1.5554 1.6166 1.6319 1.5786 1.6114 1.6456 1.5758 1.5545 1.5796 1.5448 1.5611 2.2596 1.3940 3.5339 1.3046 2.0925 1.4435 2.2066 1.1657 1.6306 1.6246 2.2580 2.1514 2.1949 1.5197 1.7506 2.6448 6.6319 5.4027 4.2943 4.2760 4.9874 2.5149 1.2360 1.2301 1.2407 1.2478 1.3580 1.3685 1.4838 1.7392 1.8489 1.4267 1.4549 1.5364 1.0864 1.5210 1.0865 1.0709 1.0548 1.0596 1.0910 1.1036 1.0754 1.0822 1.0743 1.2975 1.2209 1.1976 1.3657 1.7996 1.7412 1.7207 6.9766 6.9823 5.9074 5.7078 6.0209 6.0774 1.0539 1.0519 1.0432 1.0379 1.0379 1.0370 1.0372 1.0374 1.0868 1.0834 1.0999 1.1001 1.0944 1.1010 1.1009 1.1007 1.1034 1.1033 1.1029 1.1035 1.1025 1.1011 1.1013 1.0908 1.0972 1.0908 1.0909 1.0910 1.0860 1.0904 1.0946 1.0951 0.0017 0.0008 0.0021 0.0020 0.0037 0.0014 0.0055 0.0117 0.0132 0.0128 0.0262 0.0193 0.0273 0.0304 0.0383 0.0331 0.0489 0.0493 0.0522 0.0435 0.0483 0.0488 0.0813 0.0611 0.0575 0.0754 0.1243 0.1219 0.0925 0.1861 0.2301 0.2381 0.2031 0.2893 0.2570 0.4731 0.6093 0.4261 0.4718 0.5996 0.6261 0.6844 0.6141 0.6325 0.8403 0.6652 0.6967 0.7400 0.7817 0.8316 0.8315 1.3834 1.2007 1.2203 1.0975 1.6211 0.6570 1.0118 1.3503 0.6028 0.6204 0.7754 2.0002 0.6373 0.6393 1.4200 1.4581 0.8033 1.8269 1.9474 1.8552 0.7813 1.0247 1.0008 1.0445 1.0584 1.0327 1.0643 1.0896 1.0488 1.0415 1.0609 1.0384 1.0507 1.5779 0.9969 2.5998 0.9996 1.6264 1.1614 1.8467 0.9836 1.3942 1.4164 2.0804 2.0134 2.1094 1.4800 1.7097 2.6996 6.8032 5.5650 4.5016 4.4928 5.3932 2.9616 1.4805 1.4763 1.4911 1.5027 1.6453 1.6609 1.8695 2.1928 2.3339 1.8336 1.8823 1.9924 1.4207 2.0134 1.4416 1.4243 1.4034 1.4100 1.4578 1.4762 1.4411 1.4518 1.4430 1.7505 1.6546 1.6389 1.8834 2.5014 2.4292 2.4688 11.0354 11.0699 9.3845 9.4493 10.1998 10.3023 5.5472 5.6025 5.7513 5.7272 5.7276 5.7528 5.7684 5.7719 6.1525 6.1511 6.3580 6.3603 6.3312 6.4129 6.4135 6.4276 6.4676 6.4686 6.4674 6.4712 6.4682 6.4958 6.5257 6.5097 6.5511 6.5238 6.5345 6.5373 6.5697 6.6203 6.7382 6.7766 0.3596 0.0199 0.3898 0.5783 0.3328 0.3042 0.1436 1.8604 1.2713 0.9580 1.2608 0.4754 0.1795 0.1122 0.1249 2.2861 1.7106 2.6090 1.9960 2.3278 3.3254 0.0469 0.6617 0.1921 1.0957 0.0838 1.2441 1.5044 7.2794 4.4938 1.3592 0.3578 0.6166 1.5553 1.1416 0.3213 0.0268 0.6666 1.9433 5.3152 0.9533 0.8005 9.0232 3.1540 1.0871 6.2926 4.4271 4.0726 1.3747 0.4636 2.4293 13.6416 16.8345 10.9034 17.7177 3.5103 22.2908 21.5148 56.3642 31.1956 12.0426 13.8535 37.1255 0.0353 0.3009 0.6695 1.9106 1.8451 2.5739 5.0191 32.5597 0.5654 2.4700 1.5918 6.9215 3.0164 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Gaussian 16 GINC-IRENE3393 ZOUBRITL Me_triMePh ES64L-G16RevC.01 22-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Freq Opt=(MaxStep=6,ReadFC) Pop=(Regular,Orbitals=20,CHelpG) Guess=TCheck Geom=Check 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.09589999999974 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NProcShared=64 Mem=60GB OldChk=Me_triMePh-DZ.chk Chk=Me_triMePh.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,8=6,10=3,18=20,19=15,26=3,29=2,38=1/1,3 2/9=110,12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58,116=-2/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 6/15=8,20=3,28=1,96=20/1,2 7/30=1/1,2,3,16 1/6=300,8=6,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,14=-2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,8=6,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/15=8,19=2,20=3,28=1,96=20/1,2 99/9=1/99 Me_triMePh Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "Me_triMePh.chk" Charge = 0 Multiplicity = 1 Berny optimization. Berny optimization. local minimum Step number 6 out of a maximum of 300 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00008 0.00016 0.00085 0.00103 0.00200 0.00224 0.00281 0.00396 0.00667 0.00881 0.01011 0.01162 0.01255 0.01515 0.01549 0.01641 0.01648 0.01688 0.01813 0.01904 0.02008 0.02019 0.02034 0.02089 0.02184 0.02215 0.02230 0.02293 0.02328 0.02375 0.02381 0.02432 0.02496 0.02687 0.02708 0.02960 0.03064 0.03341 0.03913 0.05232 0.05688 0.05756 0.05761 0.05775 0.05781 0.05844 0.05963 0.05967 0.05972 0.05978 0.06028 0.06060 0.06315 0.06340 0.06428 0.06523 0.08762 0.11142 0.11722 0.12097 0.12100 0.12236 0.12249 0.12355 0.12374 0.12405 0.12414 0.12431 0.12779 0.12889 0.12896 0.12979 0.13486 0.14219 0.14360 0.14408 0.14454 0.14521 0.14627 0.14678 0.14695 0.14703 0.14788 0.15097 0.15414 0.15633 0.15837 0.17045 0.17175 0.17331 0.17506 0.17694 0.18168 0.18240 0.18283 0.18969 0.19124 0.19162 0.19202 0.19528 0.19570 0.19766 0.20770 0.20883 0.20903 0.21874 0.22898 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A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 2.62242 2.62487 2.04787 2.65298 2.05149 2.68564 2.95716 2.65253 2.62709 2.62254 2.04547 2.05073 2.74199 2.73136 2.99290 2.99238 2.05653 2.06717 2.07845 2.06273 2.08250 2.06417 2.66682 2.66551 2.63163 2.85664 2.63428 2.85497 2.62891 2.05432 2.62667 2.05411 2.84593 2.66721 2.66769 2.63251 2.85644 2.63357 2.85650 2.62701 2.05469 2.62655 2.05412 2.84586 2.06540 2.06345 2.06542 2.06401 2.06890 2.06448 2.06083 2.06642 2.06415 2.06891 2.06454 2.06420 2.07040 2.06094 2.06307 2.06452 2.06473 2.06338 2.06841 2.10602 2.10874 2.14256 2.07785 2.06175 2.05512 2.01335 2.19667 2.07929 2.10522 2.09825 2.11172 2.09831 2.07293 2.10633 2.09759 2.07893 2.10364 2.08692 1.97233 2.06593 2.12979 2.08235 1.92733 1.93914 1.92694 1.89072 1.87778 1.90040 1.93024 1.97499 1.89262 1.89852 1.88115 1.88352 2.09563 2.12518 2.06234 2.09707 2.12565 2.06041 2.09558 2.13237 2.05410 2.12677 2.07764 2.07877 2.12786 2.07683 2.07849 2.05645 2.11167 2.11469 2.11789 2.10573 2.05892 2.09585 2.14711 2.04017 2.09926 2.13375 2.05011 2.13076 2.07500 2.07742 2.12667 2.07736 2.07911 2.05435 2.11347 2.11499 1.94163 1.93086 1.95269 1.88853 1.86808 1.87908 1.94317 1.93129 1.94232 1.87765 1.89047 1.87629 1.97330 1.93181 1.92544 1.86219 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-0.00011 -0.00016 -0.00008 -0.00014 0.00006 0.00005 0.00002 0.00001 -0.00007 -0.00008 -0.00003 -0.00004 -0.00000 -0.00001 0.00001 0.00001 -0.00014 -0.00014 -0.00016 -0.00015 -0.00016 -0.00017 0.00001 0.00001 0.00002 0.00002 -0.00022 -0.00022 -0.00022 -0.00023 -0.00024 -0.00023 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00024 0.00025 0.00024 0.00024 0.00025 0.00024 -0.00006 -0.00003 -0.00001 0.00003 0.00006 0.00004 0.00001 -0.00001 0.00000 0.00001 -0.00003 -0.00003 0.00030 0.00029 0.00028 0.00034 0.00032 0.00032 -0.00000 0.00000 0.00002 0.00002 -0.00026 -0.00026 -0.00025 -0.00028 -0.00028 -0.00026 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 2.62242 2.62488 2.04787 2.65298 2.05149 2.68564 2.95717 2.65253 2.62709 2.62254 2.04547 2.05073 2.74199 2.73136 2.99290 2.99238 2.05652 2.06717 2.07845 2.06273 2.08250 2.06417 2.66682 2.66551 2.63163 2.85664 2.63428 2.85497 2.62892 2.05432 2.62667 2.05411 2.84593 2.66720 2.66769 2.63251 2.85645 2.63356 2.85650 2.62700 2.05469 2.62655 2.05412 2.84586 2.06540 2.06344 2.06542 2.06401 2.06890 2.06448 2.06083 2.06643 2.06415 2.06891 2.06454 2.06420 2.07040 2.06094 2.06307 2.06453 2.06473 2.06338 2.06841 2.10602 2.10874 2.14256 2.07784 2.06175 2.05512 2.01336 2.19666 2.07929 2.10525 2.09823 2.11173 2.09830 2.07293 2.10633 2.09759 2.07894 2.10369 2.08691 1.97231 2.06594 2.12976 2.08237 1.92739 1.93912 1.92694 1.89070 1.87777 1.90039 1.93024 1.97499 1.89262 1.89852 1.88116 1.88351 2.09563 2.12518 2.06234 2.09706 2.12565 2.06041 2.09558 2.13237 2.05410 2.12678 2.07764 2.07877 2.12786 2.07683 2.07849 2.05645 2.11166 2.11470 2.11789 2.10573 2.05892 2.09585 2.14710 2.04018 2.09926 2.13374 2.05013 2.13076 2.07500 2.07742 2.12667 2.07736 2.07911 2.05435 2.11347 2.11499 1.94164 1.93086 1.95269 1.88853 1.86809 1.87907 1.94317 1.93129 1.94232 1.87766 1.89047 1.87628 1.97331 1.93181 1.92545 1.86218 1.88634 1.88125 1.93149 1.94291 1.94304 1.87615 1.87700 1.89055 1.93741 1.95567 1.93341 1.87641 1.86866 1.88893 1.95670 1.94358 1.92947 1.86851 1.87522 1.88711 -0.02605 -3.11802 3.10933 0.01736 -0.02663 -3.14045 3.12119 0.00736 0.07763 -2.87307 -3.11315 0.21933 -0.07696 3.09564 2.85147 -0.25912 -0.59604 2.43629 2.75425 -0.49661 0.02827 -3.13625 3.13899 -0.02553 -0.83206 2.85218 2.34088 -0.25808 0.02501 3.13913 -3.09399 0.02013 0.22917 2.32759 -1.84529 2.86103 -1.32373 0.78657 -0.79274 1.34226 -2.85191 2.85319 -1.29500 0.79401 2.09475 -1.05639 -0.94062 2.19143 -0.81482 2.36618 2.21651 -0.88568 3.13190 -0.02201 -0.00049 3.12878 -3.11235 -0.02308 0.01988 3.10914 -0.01636 3.12771 3.13710 -0.00202 1.25459 -2.92894 -0.83388 -1.89908 0.20058 2.29564 -0.02361 3.12272 -3.11519 0.03115 -1.27582 0.82236 2.93374 1.81463 -2.37038 -0.25900 0.01315 3.12580 -3.13092 -0.01827 0.00694 -3.10566 -3.13940 0.03119 2.68953 -1.50640 0.57858 -0.48198 1.60528 -2.59293 -3.10509 0.02552 -0.00188 3.12874 3.13155 -0.02253 0.02806 -3.12602 -0.02028 3.12495 3.13163 -0.00632 -0.59581 1.49223 -2.71033 2.53513 -1.66001 0.42061 -0.03369 3.11867 3.11980 -0.01103 -0.88209 1.21098 -2.97398 2.24736 -1.94276 0.15547 0.01549 3.12806 -3.12975 -0.01719 0.01161 -3.10093 -3.14077 0.02988 -1.51990 0.56543 2.67680 1.59166 -2.60620 -0.49483 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000001 0.001252 0.000284 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.788744e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 13 13 13 17 17 17 21 21 22 22 23 23 24 24 25 25 26 29 29 30 30 31 31 32 32 33 33 34 37 37 37 41 41 41 45 45 45 49 49 49 53 53 53 57 57 57 2 6 7 3 8 4 12 5 11 6 9 10 13 17 21 29 14 15 16 18 19 20 22 23 24 37 25 53 26 27 26 28 41 30 31 32 45 33 57 34 35 34 36 49 38 39 40 42 43 44 46 47 48 50 51 52 54 55 56 58 59 60 1.3877 1.389 1.0837 1.4039 1.0856 1.4212 1.5649 1.4037 1.3902 1.3878 1.0824 1.0852 1.451 1.4454 1.5838 1.5835 1.0883 1.0939 1.0999 1.0916 1.102 1.0923 1.4112 1.4105 1.3926 1.5117 1.394 1.5108 1.3912 1.0871 1.39 1.087 1.506 1.4114 1.4117 1.3931 1.5116 1.3936 1.5116 1.3902 1.0873 1.3899 1.087 1.506 1.093 1.0919 1.093 1.0922 1.0948 1.0925 1.0905 1.0935 1.0923 1.0948 1.0925 1.0923 1.0956 1.0906 1.0917 1.0925 1.0926 1.0919 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 13 3 3 21 11 11 11 14 14 15 11 11 11 18 18 19 12 12 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 12 12 30 29 29 32 29 29 33 30 30 34 31 31 34 32 32 33 22 22 22 38 38 39 26 26 26 42 42 43 30 30 30 46 46 47 34 34 34 50 50 51 23 23 23 54 54 55 31 31 31 58 58 59 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 37 37 37 37 37 37 41 41 41 41 41 41 45 45 45 45 45 45 49 49 49 49 49 49 53 53 53 53 53 53 57 57 57 57 57 57 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 13 17 17 21 29 29 14 15 16 15 16 16 18 19 20 19 20 20 22 23 23 24 37 37 25 53 53 26 27 27 26 28 28 25 41 41 30 31 31 32 45 45 33 57 57 34 35 35 34 36 36 33 49 49 38 39 40 39 40 40 42 43 44 43 44 44 46 47 48 47 48 48 50 51 52 51 52 52 54 55 56 55 56 56 58 59 60 59 60 60 118.5109 120.666 120.822 122.7597 119.0519 118.1296 117.7499 115.3564 125.86 119.1347 120.6203 120.2211 120.9926 120.2243 118.7704 120.684 120.1831 119.1141 120.5297 119.5718 113.0063 118.3692 122.028 119.3099 110.4281 111.1043 110.4055 108.3302 107.5891 108.8848 110.5948 113.1586 108.4389 108.7774 107.7822 107.9176 120.0707 121.7639 118.1632 120.153 121.7906 118.0528 120.068 122.1758 117.6913 121.8551 119.0398 119.105 121.9173 118.9935 119.0887 117.8261 120.9898 121.1628 121.3463 120.6494 117.9673 120.0834 123.0204 116.8934 120.2788 122.2548 117.4627 122.0838 118.8885 119.0273 121.8491 119.0237 119.1244 117.7056 121.0928 121.1802 111.2474 110.6303 111.8811 108.2049 107.0332 107.6632 111.3355 110.6546 111.2868 107.5815 108.3159 107.5033 113.062 110.6845 110.3198 106.6955 108.0786 107.788 110.6663 111.3209 111.3281 107.4953 107.5439 108.3208 111.0067 112.0512 110.7763 107.5099 107.0658 108.2277 112.1117 111.3583 110.55 107.0574 107.4424 108.1234 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 4 4 3 3 11 11 3 3 5 5 4 4 9 9 4 4 4 17 17 17 4 4 4 13 13 13 3 3 29 29 3 3 21 21 12 12 23 23 12 12 22 22 21 21 37 37 21 21 21 24 24 24 21 21 53 53 21 21 21 25 25 25 22 22 27 27 23 23 28 28 24 24 24 25 25 25 12 12 31 31 12 12 30 30 29 29 45 45 29 29 29 32 32 32 29 29 57 57 29 29 29 33 33 33 30 30 35 35 31 31 36 36 32 32 32 33 33 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 34 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 11 11 11 11 6 6 6 6 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 21 29 29 29 29 22 22 22 22 23 23 23 23 24 24 24 24 37 37 37 37 37 37 25 25 25 25 53 53 53 53 53 53 26 26 26 26 26 26 26 26 41 41 41 41 41 41 30 30 30 30 31 31 31 31 32 32 32 32 45 45 45 45 45 45 33 33 33 33 57 57 57 57 57 57 34 34 34 34 34 34 34 34 49 49 49 49 49 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 21 29 21 29 6 9 6 9 13 17 13 17 1 10 1 10 14 15 16 14 15 16 18 19 20 18 19 20 22 23 22 23 30 31 30 31 24 37 24 37 25 53 25 53 26 27 26 27 38 39 40 38 39 40 26 28 26 28 54 55 56 54 55 56 25 41 25 41 24 41 24 41 42 43 44 42 43 44 32 45 32 45 33 57 33 57 34 35 34 35 46 47 48 46 47 48 34 36 34 36 58 59 60 58 59 60 33 49 33 49 32 49 32 49 50 51 52 50 51 -1.4928 -178.6497 178.1515 0.9947 -1.5257 -179.9346 178.8305 0.4217 4.4484 -164.6146 -178.3699 12.5671 -4.4102 177.365 163.3767 -14.8481 -34.1587 139.5797 157.7983 -28.4633 1.6198 -179.6936 179.8519 -1.4615 -47.6657 163.4274 134.1288 -14.7781 1.4331 179.8588 -177.2722 1.1535 13.1256 133.3559 -105.7307 163.9182 -75.8515 45.0619 -45.426 76.9003 -163.4078 163.4735 -74.2002 45.4917 120.022 -60.527 -53.8908 125.5602 -46.6796 135.581 127.0016 -50.7377 179.4412 -1.264 -0.0294 179.2654 -178.3205 -1.318 1.1406 178.1431 -0.9371 179.2048 179.7421 -0.1159 71.8905 -167.8076 -47.7691 -108.8005 11.5014 131.5399 -1.3537 178.918 -178.4884 1.7832 -73.0863 47.1304 168.1033 103.984 -135.7992 -14.8263 0.7542 179.0956 -179.3878 -1.0465 0.3969 -177.9415 -179.875 1.7866 154.0849 -86.3242 33.1366 -27.6293 91.9616 -148.5777 -177.9049 1.4638 -0.1069 179.2619 179.421 -1.293 1.6069 -179.1071 -1.1625 179.0462 179.431 -0.3603 -34.1546 85.4822 -155.3069 145.233 -95.1303 24.0806 -1.9304 178.6865 178.7501 -0.633 -50.5249 69.399 -170.3823 128.7802 -111.2959 8.9228 0.8872 179.2239 -179.3217 -0.9851 0.6655 -177.6697 -179.9521 1.7128 -87.0834 32.3973 153.3702 91.1953 -149.324 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 7 No pseudopotential on this center. 12 5 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 6 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 6 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 6 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 1 No pseudopotential on this center. 45 6 No pseudopotential on this center. 46 1 No pseudopotential on this center. 47 1 No pseudopotential on this center. 48 1 No pseudopotential on this center. 49 6 No pseudopotential on this center. 50 1 No pseudopotential on this center. 51 1 No pseudopotential on this center. 52 1 No pseudopotential on this center. 53 6 No pseudopotential on this center. 54 1 No pseudopotential on this center. 55 1 No pseudopotential on this center. 56 1 No pseudopotential on this center. 57 6 No pseudopotential on this center. 58 1 No pseudopotential on this center. 59 1 No pseudopotential on this center. 60 1 No pseudopotential on this center. 60 60 60 1.00e+00 60 T 0.2209062 0.1658971 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1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|42 H 1S|2S|3S|4S|5PX|5PY|5PZ|43 H 1S|2S|3S|4S|5PX|5PY|5PZ|44 H 1S|2S|3S|4S|5PX|5PY|5PZ|45 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|46 H 1S|2S|3S|4S|5PX|5PY|5PZ|47 H 1S|2S|3S|4S|5PX|5PY|5PZ|48 H 1S|2S|3S|4S|5PX|5PY|5PZ|49 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|50 H 1S|2S|3S|4S|5PX|5PY|5PZ|51 H 1S|2S|3S|4S|5PX|5PY|5PZ|52 H 1S|2S|3S|4S|5PX|5PY|5PZ|53 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|54 H 1S|2S|3S|4S|5PX|5PY|5PZ|55 H 1S|2S|3S|4S|5PX|5PY|5PZ|56 H 1S|2S|3S|4S|5PX|5PY|5PZ|57 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|58 H 1S|2S|3S|4S|5PX|5PY|5PZ|59 H 1S|2S|3S|4S|5PX|5PY|5PZ|60 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10435 0.88471 0.23545 0.22226 0.18534 0.74764 0.52592 0.50769 0.45932 0.46006 0.17577 0.25188 0.36284 0.23655 0.05683 0.05836 0.09295 0.00533 0.01048 0.00605 0.01667 0.01873 1.10450 0.88458 0.23776 0.22341 0.17054 0.75926 0.52881 0.51057 0.42451 0.46167 0.19134 0.26950 0.33647 -0.34659 0.24765 0.05500 0.01397 0.00463 0.01249 0.00722 0.01637 0.02081 1.10439 0.88468 0.23873 0.21382 0.18439 0.74250 0.55156 0.49721 0.45393 0.49950 0.19428 0.24758 0.37755 -0.17828 0.02017 0.07215 -0.14599 0.00588 0.00786 0.00897 0.01442 0.01571 1.10457 0.88470 0.23648 0.21145 0.17220 0.76342 0.53468 0.49599 0.43478 0.38735 0.14877 0.12100 0.31674 0.23822 -0.00391 0.42683 -0.01945 0.00843 0.01697 0.01391 0.03348 0.02747 1.10434 0.88468 0.22903 0.22644 0.18874 0.74649 0.51467 0.51372 0.46527 0.45862 0.18888 0.25373 0.39058 -0.14901 -0.09583 -0.10057 0.02713 0.00444 0.00866 0.00694 0.01612 0.01793 1.10446 0.88463 0.23150 0.22826 0.17456 0.75879 0.52208 0.51786 0.43566 0.45711 0.26557 0.18487 0.32333 0.20131 0.06197 -0.11821 0.04073 0.00800 0.00571 0.01150 0.02098 0.01459 0.27195 0.49385 0.03455 -0.04663 0.00614 0.01171 0.00684 0.27254 0.47965 0.00790 -0.09585 0.00824 0.00990 0.00677 0.27291 0.48693 0.04925 -0.03323 0.00745 0.01055 0.00756 0.27230 0.49472 0.02582 -0.04541 0.01425 0.00451 0.00541 1.09525 0.89608 0.27707 0.24779 0.27686 0.83048 0.62635 0.57750 0.62698 0.67294 0.43947 0.33866 0.46226 -0.64522 -0.11465 -0.06838 -0.06623 0.00500 0.00610 0.00810 0.00589 0.00871 1.13284 0.85340 0.20449 0.09613 0.15509 0.66565 0.42062 0.21660 0.33139 0.53797 0.10145 0.11933 0.13338 0.18761 0.48340 0.09084 0.69687 0.01964 0.03255 0.01743 0.02420 0.02036 1.10438 0.88480 0.20933 0.21608 0.20986 0.73953 0.50382 0.51329 0.50050 0.49711 0.27678 0.33200 0.28826 0.09445 -0.03126 0.02161 0.04159 0.00744 0.01536 0.01783 0.01285 0.01323 0.27428 0.47000 0.11360 0.05466 0.00525 0.00801 0.00997 0.27287 0.46847 0.03425 -0.02691 0.01033 0.00469 0.00623 0.27203 0.47943 0.05571 -0.00899 0.00510 0.01000 0.00568 1.10436 0.88488 0.21688 0.21034 0.20974 0.73694 0.51588 0.50471 0.50120 0.49902 0.31931 0.28800 0.27953 0.07762 -0.00559 -0.02032 0.00276 0.01019 0.01440 0.01721 0.00410 0.02090 0.27290 0.47590 0.05229 0.02199 0.00655 0.00620 0.00892 0.27152 0.47878 0.04269 -0.01419 0.00844 0.00666 0.00570 0.27235 0.48040 0.04354 0.00266 0.00775 0.00765 0.00590 1.10442 0.88464 0.19341 0.21048 0.23002 0.74338 0.46840 0.49935 0.52769 0.53407 0.33271 0.26269 0.18725 -0.32750 -0.01160 -0.02573 -0.00403 0.01445 0.01076 0.01422 0.00644 0.00744 1.10452 0.88472 0.18616 0.21460 0.22374 0.75731 0.45353 0.49836 0.52111 0.42081 0.28948 0.23753 0.22764 -0.18370 -0.13121 0.02522 -0.00821 0.01855 0.01444 0.01950 0.01155 0.00955 1.10451 0.88471 0.18645 0.20392 0.23434 0.75719 0.45655 0.48666 0.53013 0.40835 0.31099 0.26538 0.16905 -0.23473 -0.14680 0.14846 -0.01998 0.01842 0.01595 0.02036 0.01010 0.00864 1.10438 0.88464 0.19410 0.21008 0.23717 0.75201 0.46959 0.49074 0.52691 0.46178 0.33553 0.30438 0.14409 -0.20359 0.10135 0.02673 -0.01385 0.01665 0.01281 0.01535 0.00482 0.00694 1.10438 0.88464 0.19828 0.21714 0.22590 0.75233 0.47540 0.50045 0.51105 0.45741 0.29760 0.22341 0.26601 -0.16723 0.11184 0.06495 0.09944 0.01665 0.00794 0.01242 0.01028 0.00933 1.10446 0.88477 0.18639 0.20949 0.23438 0.75965 0.45812 0.49388 0.53238 0.40840 0.30700 0.25232 0.20732 0.00818 -0.04297 0.08158 -0.13471 0.01854 0.01569 0.01970 0.01070 0.00949 0.27265 0.49089 0.06412 -0.06672 0.00811 0.01110 0.00543 0.27271 0.49175 0.06581 -0.05870 0.00536 0.00531 0.01401 1.10443 0.88461 0.21284 0.18888 0.23141 0.74497 0.49900 0.46305 0.53300 0.51759 0.21699 0.33245 0.19006 -0.16885 -0.05424 0.03684 0.06707 0.01341 0.01477 0.00979 0.00814 0.00730 1.10452 0.88466 0.20605 0.18099 0.23715 0.75772 0.49022 0.44775 0.53323 0.41506 0.26171 0.31833 0.17351 -0.15567 -0.06892 -0.08792 -0.08133 0.01879 0.02031 0.01578 0.00940 0.00924 1.10452 0.88470 0.21236 0.18780 0.22465 0.75606 0.49483 0.45634 0.52076 0.42918 0.22816 0.30377 0.23360 -0.14468 -0.10759 -0.03890 0.09044 0.01754 0.02098 0.01410 0.01124 0.00957 1.10438 0.88462 0.21968 0.19512 0.22714 0.75103 0.50375 0.47098 0.51238 0.46868 0.22754 0.30858 0.25779 -0.14189 -0.03041 0.07908 0.10007 0.01549 0.01452 0.00816 0.00949 0.00891 1.10438 0.88463 0.21076 0.19257 0.23830 0.75173 0.49041 0.46786 0.52776 0.45686 0.30663 0.35401 0.13322 -0.11925 0.09190 0.06115 0.02262 0.01829 0.01462 0.01234 0.00434 0.00704 1.10446 0.88475 0.21504 0.18376 0.23180 0.75909 0.50176 0.45291 0.52939 0.40881 0.24785 0.30990 0.20707 -0.07150 -0.14545 0.01416 0.03699 0.01853 0.02038 0.01494 0.01064 0.00976 0.27281 0.49009 0.06446 -0.05952 0.00589 0.00562 0.01304 0.27282 0.49058 0.06539 -0.06566 0.01186 0.00827 0.00453 1.10425 0.88491 0.21797 0.21940 0.20913 0.73301 0.51581 0.51730 0.50920 0.47933 0.36166 0.36431 0.23198 -0.03258 0.02269 0.08938 -0.01446 0.01114 0.01044 0.00841 0.00737 0.00727 0.26923 0.47061 0.01851 -0.03617 0.00703 0.00925 0.00684 0.27190 0.48164 0.05435 -0.00920 0.00649 0.01133 0.00470 0.27100 0.48179 0.06163 -0.04641 0.01157 0.00504 0.00634 1.10425 0.88502 0.21561 0.21543 0.21503 0.73253 0.51508 0.51679 0.51497 0.48109 0.31563 0.30739 0.28829 0.06145 0.02248 0.03691 0.02153 0.00772 0.00858 0.01099 0.00562 0.01137 0.27082 0.48332 0.05635 0.00359 0.00555 0.00646 0.01063 0.26883 0.48355 0.02603 -0.01266 0.00738 0.00983 0.00555 0.27057 0.48282 0.05533 0.00561 0.01071 0.00611 0.00582 1.10426 0.88489 0.21239 0.21522 0.21896 0.73321 0.51291 0.51296 0.51513 0.48255 0.27310 0.33256 0.35342 0.05022 0.00969 0.02696 0.06510 0.01052 0.00402 0.01000 0.00786 0.01257 0.27207 0.47552 0.07071 -0.01193 0.00519 0.00984 0.00837 0.26986 0.47197 0.03415 -0.00823 0.01019 0.00777 0.00508 0.27183 0.47935 0.05312 -0.01734 0.00464 0.00596 0.01173 1.10425 0.88502 0.21640 0.21659 0.21303 0.73260 0.51701 0.51577 0.51354 0.48039 0.31362 0.33056 0.26703 0.04806 0.02215 0.03421 0.01837 0.00758 0.01288 0.00821 0.00337 0.01229 0.26885 0.48349 0.02602 -0.01218 0.00841 0.00835 0.00599 0.27063 0.48338 0.05488 0.00296 0.00744 0.00566 0.00954 0.27082 0.48361 0.05660 0.00562 0.00724 0.01030 0.00509 1.10425 0.88489 0.21807 0.21085 0.21795 0.73240 0.51842 0.50908 0.51380 0.48922 0.33054 0.26980 0.36237 -0.04539 -0.01396 0.02375 0.03929 0.01344 0.00527 0.00506 0.01104 0.00973 0.27011 0.48124 0.05391 -0.00646 0.00674 0.01091 0.00540 0.27023 0.46549 0.04813 -0.03795 0.01243 0.00480 0.00649 0.27166 0.48058 0.05365 -0.01820 0.00505 0.00468 0.01286 1.10426 0.88489 0.21614 0.21987 0.21054 0.73366 0.51205 0.51931 0.51002 0.46784 0.34212 0.37244 0.24314 0.03184 0.00043 0.06154 0.02904 0.01014 0.01100 0.00883 0.00394 0.01092 0.27206 0.47969 0.09417 0.00672 0.00875 0.00617 0.00836 0.26927 0.46900 0.01795 -0.02397 0.00555 0.01157 0.00606 0.27201 0.48124 0.05386 -0.01346 0.00968 0.00830 0.00453 Mulliken charges: 1 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 C C C C C C H H H H N B C H H H C H H H C C C C C C H H C C C C C C H H C H H H C H H H C H H H C H H H C H H H C H H H -0.625184 -0.134453 -0.010998 -0.554055 0.098975 -0.335283 0.221600 0.310856 0.198570 0.228398 0.492987 -1.541226 -0.468866 0.064232 0.230071 0.181047 -0.392069 0.155250 0.200398 0.179750 0.137049 0.204819 0.181358 -0.082599 -0.279614 -0.024770 0.214428 0.203732 -0.053511 0.309409 0.090575 -0.195077 -0.232175 0.054969 0.207615 0.212204 -0.457916 0.254700 0.178805 0.209029 -0.493737 0.163280 0.211494 0.163023 -0.548499 0.170238 0.209212 0.190701 -0.472944 0.211072 0.165527 0.160719 -0.409886 0.178156 0.230380 0.189707 -0.503980 0.124081 0.244580 0.183846 -0.00000 -10.29162 -10.29101 -10.29095 -10.29094 -10.29062 -10.29013 -10.28619 -10.27990 -10.27603 -10.27562 -10.27554 -10.27213 -10.27198 -10.27195 -10.27091 -10.27025 -10.27024 -10.26885 -10.26772 -10.26483 -10.26130 -10.26091 -6.84407 -1.05101 -0.96167 -0.95730 -0.94786 -0.88312 -0.87879 -0.87638 -0.87342 -0.84763 -0.84676 -0.81488 -0.79531 -0.79374 -0.77965 -0.77243 -0.76861 -0.76723 -0.75343 -0.69804 -0.67474 -0.66612 -0.65990 -0.65905 -0.65428 -0.62058 -0.59283 -0.57412 -0.56990 -0.56635 -0.56085 -0.55902 -0.55599 -0.53201 -0.52068 -0.51711 -0.51344 -0.50886 -0.50753 -0.50287 -0.50231 -0.49754 -0.49514 -0.49221 -0.48912 -0.48271 -0.48121 -0.47939 -0.47604 -0.47384 -0.47342 -0.47274 -0.46611 -0.46049 -0.45227 -0.44979 -0.44083 -0.43900 -0.43218 -0.42342 -0.41879 -0.41325 -0.40902 -0.40708 -0.38516 -0.37786 -0.36184 -0.33034 -0.31090 -0.30888 -0.30571 -0.30140 -0.26829 0.00172 0.03742 0.04382 0.04530 0.04728 0.05048 0.05336 0.05615 0.05712 0.05788 0.05880 0.06404 0.06586 0.06724 0.06966 0.07261 0.07603 0.07841 0.07949 0.08394 0.08618 0.08938 0.09242 0.09556 0.09808 0.10292 0.10559 0.10630 0.10927 0.11462 0.12025 0.12187 0.12341 0.12552 0.12733 0.12905 0.13449 0.13872 0.14181 0.14401 0.14778 0.15018 0.15354 0.15755 0.15936 0.16185 0.16432 0.16634 0.16741 0.16965 0.17098 0.17304 0.17443 0.17501 0.17799 0.17949 0.18270 0.18368 0.18611 0.18627 0.18742 0.19073 0.19196 0.19563 0.19621 0.19784 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-0.499046 0.123724 0.241799 0.184040 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 96 97 98 99 100 101 102 103 104 105 O O O O O V V V V V -0.310896 -0.308878 -0.305707 -0.301402 -0.268288 0.001724 0.037420 0.043818 0.045305 0.047275 1.148428 1.161130 1.204914 1.228596 1.506677 1.119684 0.149898 0.138573 0.124418 0.198506 1.084584809688D+03 -0.3046 1.6318 -0.3818 1.7033 -165.0797 -152.3173 -162.5555 0.6523 2.0660 -4.2322 -5.0955 7.6669 -2.5713 0.6523 2.0660 -4.2322 -1571.3276 -1053.3991 -48.5512 -492.1136 -371.6307 -14.8870 -488.4923 -366.4752 -29.7448 -9.7646 -14926.9945 -8479.7295 -4805.0012 -3082.8626 -267.1526 -2987.7775 999.3606 -192.9538 995.2405 -3753.2181 -3175.1839 -2269.8312 218.5088 -89.4896 -979.1878 0 -1089.6003438 9.82E-9 7.107E-7 -3.7884108,5.7001422,-1.9117314,0.4849766,1.535997,-3.1465391 C01 [X(C26H32B1N1)] -0.1198207 0.6419909 -0.1501991 0.000000235 -0.000000938 -0.000000044 0.000000010 -0.000000628 -0.000000150 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Gaussian 16 GINC-IRENE3345 ZOUBRITL Me_triMePh ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.09589999999974 AuxInfo=1/0/N:41,49,37,53,45,57,13,17,1,6,2,5,24,25,32,33,26,34,22,23,30,31,3,4,21,29,12,11/E:(1,2)(3,4,5,6)(7,8)(13,14,15,16)(17,18)(19,20,21,22)(25,26)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:60nC3C3C3C3C3C3HHHHNBCHHHCHHHC3C3C3C3C3C3HHC3C3C3C3C3C3HHCHHHCHHHCHHHCHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s11;s13;s13;s13;s11;s17;s17;s17;s12;s21;s21;s22;s23;s24s25;s24;s25;s12;s29;s29;s30;s31;s32s33;s32;s33;s22;s37;s37;s37;s26;s41;s41;s41;s30;s45;s45;s45;s34;s49;s49;s49;s23;s53;s53;s53;s31;s57;s57;s57;/rC:-.6373,.888,.7366;.7337,1.0635,.8599;1.3936,2.223,.4225;.5975,3.2877,-.0798;-.7885,3.1046,-.2051;-1.3904,1.9163,.1845;-1.1078,-.0335,1.0589;1.3337,.257,1.2698;-1.4108,3.902,-.5903;-2.4647,1.8084,.0762;1.1842,4.4836,-.4779;2.9483,2.101,.2937;2.1572,5.1457,.3707;2.4886,4.4765,1.1623;3.0334,5.4585,-.2046;1.7107,6.0301,.8484;.4373,5.4037,-1.3053;-.0598,4.8719,-2.1187;-.3173,5.9775,-.7433;1.1372,6.1146,-1.7502;3.7191,1.1804,1.3265;4.4741,.0802,.8669;3.6864,1.4322,2.714;5.1619,-.7235,1.7725;4.4064,.6197,3.5885;5.1482,-.4667,3.1397;5.7272,-1.574,1.3998;4.3831,.8403,4.6526;3.7442,2.7464,-.9136;3.3078,2.5918,-2.2469;4.9429,3.4568,-.6875;4.0518,3.1339,-3.2925;5.6434,4.0114,-1.757;5.2188,3.8562,-3.0714;3.7059,2.9898,-4.3132;6.5527,4.5727,-1.5576;4.5527,-.2742,-.6006;5.1592,.4495,-1.1509;4.9964,-1.263,-.7343;3.5657,-.2874,-1.0699;5.8827,-1.3606,4.1039;6.1618,-.8214,5.0119;5.2545,-2.2064,4.4015;6.7909,-1.7681,3.6538;2.0511,1.8393,-2.6204;1.8513,.9901,-1.9659;1.1771,2.4938,-2.5615;2.1217,1.4682,-3.6453;6.0152,4.4178,-4.2195;6.7292,3.6768,-4.5935;5.3669,4.6989,-5.0527;6.5844,5.2989,-3.9148;2.9414,2.6082,3.3009;3.4687,3.5473,3.0995;1.9355,2.702,2.8901;2.8599,2.5128,4.3854;5.5094,3.6628,.6987;4.7634,4.0552,1.3937;5.8789,2.7252,1.1209;6.3381,4.3734,.6724; Me_triMePh Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 13 13 13 17 17 17 21 21 22 22 23 23 24 24 25 25 26 29 29 30 30 31 31 32 32 33 33 34 37 37 37 41 41 41 45 45 45 49 49 49 53 53 53 57 57 57 2 6 7 3 8 4 12 5 11 6 9 10 13 17 21 29 14 15 16 18 19 20 22 23 24 37 25 53 26 27 26 28 41 30 31 32 45 33 57 34 35 34 36 49 38 39 40 42 43 44 46 47 48 50 51 52 54 55 56 58 59 60 1.3877 1.389 1.0837 1.4039 1.0856 1.4212 1.5649 1.4037 1.3902 1.3878 1.0824 1.0852 1.451 1.4454 1.5838 1.5835 1.0883 1.0939 1.0999 1.0916 1.102 1.0923 1.4112 1.4105 1.3926 1.5117 1.394 1.5108 1.3912 1.0871 1.39 1.087 1.506 1.4114 1.4117 1.3931 1.5116 1.3936 1.5116 1.3902 1.0873 1.3899 1.087 1.506 1.093 1.0919 1.093 1.0922 1.0948 1.0925 1.0905 1.0935 1.0923 1.0948 1.0925 1.0923 1.0956 1.0906 1.0917 1.0925 1.0926 1.0919 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 13 3 3 21 11 11 11 14 14 15 11 11 11 18 18 19 12 12 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 12 12 30 29 29 32 29 29 33 30 30 34 31 31 34 32 32 33 22 22 22 38 38 39 26 26 26 42 42 43 30 30 30 46 46 47 34 34 34 50 50 51 23 23 23 54 54 55 31 31 31 58 58 59 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 37 37 37 37 37 37 41 41 41 41 41 41 45 45 45 45 45 45 49 49 49 49 49 49 53 53 53 53 53 53 57 57 57 57 57 57 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 13 17 17 21 29 29 14 15 16 15 16 16 18 19 20 19 20 20 22 23 23 24 37 37 25 53 53 26 27 27 26 28 28 25 41 41 30 31 31 32 45 45 33 57 57 34 35 35 34 36 36 33 49 49 38 39 40 39 40 40 42 43 44 43 44 44 46 47 48 47 48 48 50 51 52 51 52 52 54 55 56 55 56 56 58 59 60 59 60 60 118.5109 120.666 120.822 122.7597 119.0519 118.1296 117.7499 115.3564 125.86 119.1347 120.6203 120.2211 120.9926 120.2243 118.7704 120.684 120.1831 119.1141 120.5297 119.5718 113.0063 118.3692 122.028 119.3099 110.4281 111.1043 110.4055 108.3302 107.5891 108.8848 110.5948 113.1586 108.4389 108.7774 107.7822 107.9176 120.0707 121.7639 118.1632 120.153 121.7906 118.0528 120.068 122.1758 117.6913 121.8551 119.0398 119.105 121.9173 118.9935 119.0887 117.8261 120.9898 121.1628 121.3463 120.6494 117.9673 120.0834 123.0204 116.8934 120.2788 122.2548 117.4627 122.0838 118.8885 119.0273 121.8491 119.0237 119.1244 117.7056 121.0928 121.1802 111.2474 110.6303 111.8811 108.2049 107.0332 107.6632 111.3355 110.6546 111.2868 107.5815 108.3159 107.5033 113.062 110.6845 110.3198 106.6955 108.0786 107.788 110.6663 111.3209 111.3281 107.4953 107.5439 108.3208 111.0067 112.0512 110.7763 107.5099 107.0658 108.2277 112.1117 111.3583 110.55 107.0574 107.4424 108.1234 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 4 4 3 3 11 11 3 3 5 5 4 4 9 9 4 4 4 17 17 17 4 4 4 13 13 13 3 3 29 29 3 3 21 21 12 12 23 23 12 12 22 22 21 21 37 37 21 21 21 24 24 24 21 21 53 53 21 21 21 25 25 25 22 22 27 27 23 23 28 28 24 24 24 25 25 25 12 12 31 31 12 12 30 30 29 29 45 45 29 29 29 32 32 32 29 29 57 57 29 29 29 33 33 33 30 30 35 35 31 31 36 36 32 32 32 33 33 33 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 34 34 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 11 11 11 11 6 6 6 6 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 21 29 29 29 29 22 22 22 22 23 23 23 23 24 24 24 24 37 37 37 37 37 37 25 25 25 25 53 53 53 53 53 53 26 26 26 26 26 26 26 26 41 41 41 41 41 41 30 30 30 30 31 31 31 31 32 32 32 32 45 45 45 45 45 45 33 33 33 33 57 57 57 57 57 57 34 34 34 34 34 34 34 34 49 49 49 49 49 49 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 21 29 21 29 6 9 6 9 13 17 13 17 1 10 1 10 14 15 16 14 15 16 18 19 20 18 19 20 22 23 22 23 30 31 30 31 24 37 24 37 25 53 25 53 26 27 26 27 38 39 40 38 39 40 26 28 26 28 54 55 56 54 55 56 25 41 25 41 24 41 24 41 42 43 44 42 43 44 32 45 32 45 33 57 33 57 34 35 34 35 46 47 48 46 47 48 34 36 34 36 58 59 60 58 59 60 33 49 33 49 32 49 32 49 50 51 52 50 51 52 -1.4928 -178.6497 178.1515 0.9947 -1.5257 -179.9346 178.8305 0.4217 4.4484 -164.6146 -178.3699 12.5671 -4.4102 177.365 163.3767 -14.8481 -34.1587 139.5797 157.7983 -28.4633 1.6198 -179.6936 179.8519 -1.4615 -47.6657 163.4274 134.1288 -14.7781 1.4331 179.8588 -177.2722 1.1535 13.1256 133.3559 -105.7307 163.9182 -75.8515 45.0619 -45.426 76.9003 -163.4078 163.4735 -74.2002 45.4917 120.022 -60.527 -53.8908 125.5602 -46.6796 135.581 127.0016 -50.7377 179.4412 -1.264 -0.0294 179.2654 -178.3205 -1.318 1.1406 178.1431 -0.9371 179.2048 179.7421 -0.1159 71.8905 -167.8076 -47.7691 -108.8005 11.5014 131.5399 -1.3537 178.918 -178.4884 1.7832 -73.0863 47.1304 168.1033 103.984 -135.7992 -14.8263 0.7542 179.0956 -179.3878 -1.0465 0.3969 -177.9415 -179.875 1.7866 154.0849 -86.3242 33.1366 -27.6293 91.9616 -148.5777 -177.9049 1.4638 -0.1069 179.2619 179.421 -1.293 1.6069 -179.1071 -1.1625 179.0462 179.431 -0.3603 -34.1546 85.4822 -155.3069 145.233 -95.1303 24.0806 -1.9304 178.6865 178.7501 -0.633 -50.5249 69.399 -170.3823 128.7802 -111.2959 8.9228 0.8872 179.2239 -179.3217 -0.9851 0.6655 -177.6697 -179.9521 1.7128 -87.0834 32.3973 153.3702 91.1953 -149.324 -28.3511 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00006 0.00016 0.00081 0.00106 0.00172 0.00228 0.00276 0.00432 0.00701 0.00886 0.00995 0.01164 0.01290 0.01480 0.01524 0.01630 0.01638 0.01672 0.01797 0.01895 0.02003 0.02015 0.02023 0.02079 0.02152 0.02174 0.02193 0.02287 0.02320 0.02358 0.02371 0.02428 0.02474 0.02697 0.02722 0.02968 0.03050 0.03398 0.04174 0.05154 0.05535 0.05625 0.05627 0.05642 0.05652 0.05761 0.05839 0.05842 0.05862 0.05869 0.05921 0.05959 0.06169 0.06226 0.06289 0.06389 0.09199 0.10985 0.11582 0.11902 0.11908 0.12029 0.12051 0.12155 0.12157 0.12214 0.12252 0.12258 0.12567 0.12628 0.12671 0.12681 0.13181 0.14025 0.14215 0.14247 0.14294 0.14387 0.14468 0.14534 0.14550 0.14562 0.14705 0.14919 0.15252 0.15458 0.15662 0.15844 0.16837 0.17176 0.17386 0.17474 0.17934 0.18034 0.18063 0.18794 0.19093 0.19153 0.19177 0.19395 0.19425 0.19631 0.20441 0.20667 0.20689 0.21555 0.22634 0.23222 0.24904 0.25531 0.25612 0.25842 0.27784 0.28234 0.29646 0.31203 0.31309 0.31356 0.31892 0.32239 0.32292 0.32719 0.33016 0.33444 0.33468 0.33586 0.33593 0.33738 0.33898 0.33901 0.34035 0.34058 0.34094 0.34102 0.34111 0.34314 0.34374 0.34419 0.34608 0.34622 0.34632 0.34677 0.34856 0.35073 0.35140 0.35495 0.35532 0.35604 0.35694 0.35732 0.35928 0.36184 0.36525 0.36656 0.38826 0.39270 0.40323 0.40846 0.41430 0.45688 0.46076 0.46380 0.47056 0.47111 0.47344 0.48702 0.49096 0.49749 0.50845 0.50991 0.52187 0.57563 0.63480 0.66583 Angle between quadratic step and forces= 79.68 degrees. 1 2 0.00027419 0.00000003 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 2.62242 2.62487 2.04787 2.65298 2.05149 2.68564 2.95716 2.65253 2.62709 2.62254 2.04547 2.05073 2.74199 2.73136 2.99290 2.99238 2.05653 2.06717 2.07845 2.06273 2.08250 2.06417 2.66682 2.66551 2.63163 2.85664 2.63428 2.85497 2.62891 2.05432 2.62667 2.05411 2.84593 2.66721 2.66769 2.63251 2.85644 2.63357 2.85650 2.62701 2.05469 2.62655 2.05412 2.84586 2.06540 2.06345 2.06542 2.06401 2.06890 2.06448 2.06083 2.06642 2.06415 2.06891 2.06454 2.06420 2.07040 2.06094 2.06307 2.06452 2.06473 2.06338 2.06841 2.10602 2.10874 2.14256 2.07785 2.06175 2.05512 2.01335 2.19667 2.07929 2.10522 2.09825 2.11172 2.09831 2.07293 2.10633 2.09759 2.07893 2.10364 2.08692 1.97233 2.06593 2.12979 2.08235 1.92733 1.93914 1.92694 1.89072 1.87778 1.90040 1.93024 1.97499 1.89262 1.89852 1.88115 1.88352 2.09563 2.12518 2.06234 2.09707 2.12565 2.06041 2.09558 2.13237 2.05410 2.12677 2.07764 2.07877 2.12786 2.07683 2.07849 2.05645 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0.03119 2.68954 -1.50638 0.57859 -0.48197 1.60529 -2.59291 -3.10508 0.02553 -0.00187 3.12874 3.13154 -0.02254 0.02805 -3.12602 -0.02029 3.12495 3.13163 -0.00632 -0.59575 1.49229 -2.71028 2.53519 -1.65996 0.42066 -0.03369 3.11867 3.11980 -0.01103 -0.88205 1.21102 -2.97394 2.24740 -1.94272 0.15550 0.01549 3.12805 -3.12975 -0.01719 0.01161 -3.10093 -3.14076 0.02988 -1.51992 0.56541 2.67678 1.59163 -2.60623 -0.49485 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000001 0.001072 0.000274 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.606687e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 13 13 13 17 17 17 21 21 22 22 23 23 24 24 25 25 26 29 29 30 30 31 31 32 32 33 33 34 37 37 37 41 41 41 45 45 45 49 49 49 53 53 53 57 57 57 2 6 7 3 8 4 12 5 11 6 9 10 13 17 21 29 14 15 16 18 19 20 22 23 24 37 25 53 26 27 26 28 41 30 31 32 45 33 57 34 35 34 36 49 38 39 40 42 43 44 46 47 48 50 51 52 54 55 56 58 59 60 1.3877 1.389 1.0837 1.4039 1.0856 1.4212 1.5649 1.4037 1.3902 1.3878 1.0824 1.0852 1.451 1.4454 1.5838 1.5835 1.0883 1.0939 1.0999 1.0916 1.102 1.0923 1.4112 1.4105 1.3926 1.5117 1.394 1.5108 1.3912 1.0871 1.39 1.087 1.506 1.4114 1.4117 1.3931 1.5116 1.3936 1.5116 1.3902 1.0873 1.3899 1.087 1.506 1.093 1.0919 1.093 1.0922 1.0948 1.0925 1.0905 1.0935 1.0923 1.0948 1.0925 1.0923 1.0956 1.0906 1.0917 1.0925 1.0926 1.0919 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 13 3 3 21 11 11 11 14 14 15 11 11 11 18 18 19 12 12 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 12 12 30 29 29 32 29 29 33 30 30 34 31 31 34 32 32 33 22 22 22 38 38 39 26 26 26 42 42 43 30 30 30 46 46 47 34 34 34 50 50 51 23 23 23 54 54 55 31 31 31 58 58 59 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 37 37 37 37 37 37 41 41 41 41 41 41 45 45 45 45 45 45 49 49 49 49 49 49 53 53 53 53 53 53 57 57 57 57 57 57 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 13 17 17 21 29 29 14 15 16 15 16 16 18 19 20 19 20 20 22 23 23 24 37 37 25 53 53 26 27 27 26 28 28 25 41 41 30 31 31 32 45 45 33 57 57 34 35 35 34 36 36 33 49 49 38 39 40 39 40 40 42 43 44 43 44 44 46 47 48 47 48 48 50 51 52 51 52 52 54 55 56 55 56 56 58 59 60 59 60 60 118.5109 120.666 120.822 122.7597 119.0519 118.1296 117.7499 115.3564 125.86 119.1347 120.6203 120.2211 120.9926 120.2243 118.7704 120.684 120.1831 119.1141 120.5297 119.5718 113.0063 118.3692 122.028 119.3099 110.4281 111.1043 110.4055 108.3302 107.5891 108.8848 110.5948 113.1586 108.4389 108.7774 107.7822 107.9176 120.0707 121.7639 118.1632 120.153 121.7906 118.0528 120.068 122.1758 117.6913 121.8551 119.0398 119.105 121.9173 118.9935 119.0887 117.8261 120.9898 121.1628 121.3463 120.6494 117.9673 120.0834 123.0204 116.8934 120.2788 122.2548 117.4627 122.0838 118.8885 119.0273 121.8491 119.0237 119.1244 117.7056 121.0928 121.1802 111.2474 110.6303 111.8811 108.2049 107.0332 107.6632 111.3355 110.6546 111.2868 107.5815 108.3159 107.5033 113.062 110.6845 110.3198 106.6955 108.0786 107.788 110.6663 111.3209 111.3281 107.4953 107.5439 108.3208 111.0067 112.0512 110.7763 107.5099 107.0658 108.2277 112.1117 111.3583 110.55 107.0574 107.4424 108.1234 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 4 4 3 3 11 11 3 3 5 5 4 4 9 9 4 4 4 17 17 17 4 4 4 13 13 13 3 3 29 29 3 3 21 21 12 12 23 23 12 12 22 22 21 21 37 37 21 21 21 24 24 24 21 21 53 53 21 21 21 25 25 25 22 22 27 27 23 23 28 28 24 24 24 25 25 25 12 12 31 31 12 12 30 30 29 29 45 45 29 29 29 32 32 32 29 29 57 57 29 29 29 33 33 33 30 30 35 35 31 31 36 36 32 32 32 33 33 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 34 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 11 11 11 11 6 6 6 6 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 21 29 29 29 29 22 22 22 22 23 23 23 23 24 24 24 24 37 37 37 37 37 37 25 25 25 25 53 53 53 53 53 53 26 26 26 26 26 26 26 26 41 41 41 41 41 41 30 30 30 30 31 31 31 31 32 32 32 32 45 45 45 45 45 45 33 33 33 33 57 57 57 57 57 57 34 34 34 34 34 34 34 34 49 49 49 49 49 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 21 29 21 29 6 9 6 9 13 17 13 17 1 10 1 10 14 15 16 14 15 16 18 19 20 18 19 20 22 23 22 23 30 31 30 31 24 37 24 37 25 53 25 53 26 27 26 27 38 39 40 38 39 40 26 28 26 28 54 55 56 54 55 56 25 41 25 41 24 41 24 41 42 43 44 42 43 44 32 45 32 45 33 57 33 57 34 35 34 35 46 47 48 46 47 48 34 36 34 36 58 59 60 58 59 60 33 49 33 49 32 49 32 49 50 51 52 50 51 -1.4928 -178.6497 178.1515 0.9947 -1.5257 -179.9346 178.8305 0.4217 4.4484 -164.6146 -178.3699 12.5671 -4.4102 177.365 163.3767 -14.8481 -34.1587 139.5797 157.7983 -28.4633 1.6198 -179.6936 179.8519 -1.4615 -47.6657 163.4274 134.1288 -14.7781 1.4331 179.8588 -177.2722 1.1535 13.1256 133.3559 -105.7307 163.9182 -75.8515 45.0619 -45.426 76.9003 -163.4078 163.4735 -74.2002 45.4917 120.022 -60.527 -53.8908 125.5602 -46.6796 135.581 127.0016 -50.7377 179.4412 -1.264 -0.0294 179.2654 -178.3205 -1.318 1.1406 178.1431 -0.9371 179.2048 179.7421 -0.1159 71.8905 -167.8076 -47.7691 -108.8005 11.5014 131.5399 -1.3537 178.918 -178.4884 1.7832 -73.0863 47.1304 168.1033 103.984 -135.7992 -14.8263 0.7542 179.0956 -179.3878 -1.0465 0.3969 -177.9415 -179.875 1.7866 154.0849 -86.3242 33.1366 -27.6293 91.9616 -148.5777 -177.9049 1.4638 -0.1069 179.2619 179.421 -1.293 1.6069 -179.1071 -1.1625 179.0462 179.431 -0.3603 -34.1546 85.4822 -155.3069 145.233 -95.1303 24.0806 -1.9304 178.6865 178.7501 -0.633 -50.5249 69.399 -170.3823 128.7802 -111.2959 8.9228 0.8872 179.2239 -179.3217 -0.9851 0.6655 -177.6697 -179.9521 1.7128 -87.0834 32.3973 153.3702 91.1953 -149.324 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0.2198452 0.1669551 0.1203051 1 -1089.60034385 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 183 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 180 vectors produced by pass 0 Test12= 7.28D-14 1.00D-09 XBig12= 1.69D+02 3.03D+00. AX will form 96 AO Fock derivatives at one time. 180 vectors produced by pass 1 Test12= 7.28D-14 1.00D-09 XBig12= 1.63D+01 6.50D-01. 180 vectors produced by pass 2 Test12= 7.28D-14 1.00D-09 XBig12= 5.05D-01 9.23D-02. 180 vectors produced by pass 3 Test12= 7.28D-14 1.00D-09 XBig12= 5.57D-03 8.35D-03. 180 vectors produced by pass 4 Test12= 7.28D-14 1.00D-09 XBig12= 4.64D-05 5.14D-04. 180 vectors produced by pass 5 Test12= 7.28D-14 1.00D-09 XBig12= 3.32D-07 3.13D-05. ILRest= 102. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 183 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. Resume CPHF with iteration 6. AX will form 96 AO Fock derivatives at one time. 176 vectors produced by pass 6 Test12= 7.28D-14 1.00D-09 XBig12= 2.20D-09 2.49D-06. 65 vectors produced by pass 7 Test12= 7.28D-14 1.00D-09 XBig12= 1.29D-11 1.52D-07. 4 vectors produced by pass 8 Test12= 7.28D-14 1.00D-09 XBig12= 8.02D-14 1.53D-08. 2 vectors produced by pass 9 Test12= 7.28D-14 1.00D-09 XBig12= 4.91D-16 1.51D-09. InvSVY: IOpt=1 It= 1 EMax= 1.28D-14 Solved reduced A of dimension 1327 with 183 vectors. Isotropic polarizability for W= 0.000000 382.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 96 97 98 99 100 101 102 103 104 105 O O O O O V V V V V -0.310896 -0.308878 -0.305707 -0.301402 -0.268289 0.001724 0.037420 0.043818 0.045305 0.047275 1.148428 1.161130 1.204914 1.228596 1.506677 1.119684 0.149898 0.138573 0.124418 0.198507 1.084584809851D+03 PT467067.300S 2021-03-23T13:25:46.000 -10.29162 -10.29101 -10.29095 -10.29094 -10.29062 -10.29013 -10.28619 -10.27990 -10.27603 -10.27562 -10.27554 -10.27213 -10.27198 -10.27195 -10.27091 -10.27025 -10.27024 -10.26885 -10.26772 -10.26483 -10.26130 -10.26091 -6.84407 -1.05101 -0.96167 -0.95730 -0.94786 -0.88312 -0.87879 -0.87638 -0.87342 -0.84763 -0.84676 -0.81488 -0.79531 -0.79374 -0.77965 -0.77243 -0.76861 -0.76723 -0.75343 -0.69804 -0.67474 -0.66612 -0.65990 -0.65905 -0.65428 -0.62058 -0.59283 -0.57412 -0.56990 -0.56635 -0.56085 -0.55902 -0.55599 -0.53201 -0.52068 -0.51711 -0.51344 -0.50886 -0.50753 -0.50287 -0.50231 -0.49754 -0.49514 -0.49221 -0.48912 -0.48271 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4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 22 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 23 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 24 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 25 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 26 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 27 H 1S 2S 3S 4S 5PX 5PY 5PZ 28 H 1S 2S 3S 4S 5PX 5PY 5PZ 29 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 30 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 31 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 32 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 33 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 34 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 35 H 1S 2S 3S 4S 5PX 5PY 5PZ 36 H 1S 2S 3S 4S 5PX 5PY 5PZ 37 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 38 H 1S 2S 3S 4S 5PX 5PY 5PZ 39 H 1S 2S 3S 4S 5PX 5PY 5PZ 40 H 1S 2S 3S 4S 5PX 5PY 5PZ 41 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 42 H 1S 2S 3S 4S 5PX 5PY 5PZ 43 H 1S 2S 3S 4S 5PX 5PY 5PZ 44 H 1S 2S 3S 4S 5PX 5PY 5PZ 45 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 46 H 1S 2S 3S 4S 5PX 5PY 5PZ 47 H 1S 2S 3S 4S 5PX 5PY 5PZ 48 H 1S 2S 3S 4S 5PX 5PY 5PZ 49 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 50 H 1S 2S 3S 4S 5PX 5PY 5PZ 51 H 1S 2S 3S 4S 5PX 5PY 5PZ 52 H 1S 2S 3S 4S 5PX 5PY 5PZ 53 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 54 H 1S 2S 3S 4S 5PX 5PY 5PZ 55 H 1S 2S 3S 4S 5PX 5PY 5PZ 56 H 1S 2S 3S 4S 5PX 5PY 5PZ 57 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 58 H 1S 2S 3S 4S 5PX 5PY 5PZ 59 H 1S 2S 3S 4S 5PX 5PY 5PZ 60 H 1S 2S 3S 4S 5PX 5PY 5PZ 1 Mulliken charges: 1 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 C C C C C C H H H H N B C H H H C H H H C C C C C C H H C C C C C C H H C H H H C H H H C H H H C H H H C H H H C H H H -0.623435 -0.135679 0.001715 -0.515164 0.073995 -0.350691 0.220543 0.313916 0.196683 0.227280 0.479158 -1.525850 -0.474380 0.049067 0.230347 0.182393 -0.388929 0.156102 0.200788 0.182674 0.143986 0.187402 0.187471 -0.093656 -0.269043 -0.034538 0.213979 0.203760 -0.039165 0.288669 0.088066 -0.207148 -0.211652 0.068628 0.206781 0.211097 -0.443273 0.252474 0.178862 0.207700 -0.489053 0.163063 0.212009 0.162611 -0.564075 0.170335 0.212605 0.189786 -0.462999 0.211265 0.165080 0.161134 -0.427241 0.183923 0.230988 0.189117 -0.499046 0.123724 0.241799 0.184040 -0.00000 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 H 1S|2S|3S|4S|5PX|5PY|5PZ|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|12 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|22 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|24 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|25 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|26 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|30 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|31 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|32 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|33 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|34 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|35 H 1S|2S|3S|4S|5PX|5PY|5PZ|36 H 1S|2S|3S|4S|5PX|5PY|5PZ|37 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|38 H 1S|2S|3S|4S|5PX|5PY|5PZ|39 H 1S|2S|3S|4S|5PX|5PY|5PZ|40 H 1S|2S|3S|4S|5PX|5PY|5PZ|41 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|42 H 1S|2S|3S|4S|5PX|5PY|5PZ|43 H 1S|2S|3S|4S|5PX|5PY|5PZ|44 H 1S|2S|3S|4S|5PX|5PY|5PZ|45 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|46 H 1S|2S|3S|4S|5PX|5PY|5PZ|47 H 1S|2S|3S|4S|5PX|5PY|5PZ|48 H 1S|2S|3S|4S|5PX|5PY|5PZ|49 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|50 H 1S|2S|3S|4S|5PX|5PY|5PZ|51 H 1S|2S|3S|4S|5PX|5PY|5PZ|52 H 1S|2S|3S|4S|5PX|5PY|5PZ|53 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|54 H 1S|2S|3S|4S|5PX|5PY|5PZ|55 H 1S|2S|3S|4S|5PX|5PY|5PZ|56 H 1S|2S|3S|4S|5PX|5PY|5PZ|57 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|58 H 1S|2S|3S|4S|5PX|5PY|5PZ|59 H 1S|2S|3S|4S|5PX|5PY|5PZ|60 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10434 0.88470 0.23592 0.22300 0.18534 0.74736 0.52615 0.50832 0.45947 0.45900 0.17495 0.25088 0.36405 0.22778 0.05856 0.06437 0.09170 0.00531 0.01045 0.00603 0.01691 0.01885 1.10449 0.88457 0.23818 0.22438 0.17030 0.75909 0.52898 0.51166 0.42424 0.46032 0.19172 0.26706 0.33671 -0.35013 0.25974 0.04664 0.01579 0.00459 0.01245 0.00731 0.01652 0.02106 1.10438 0.88467 0.23899 0.21479 0.18440 0.74198 0.55166 0.49826 0.45410 0.49828 0.19377 0.24769 0.37904 -0.17176 0.00783 0.06168 -0.14461 0.00582 0.00780 0.00904 0.01459 0.01587 1.10456 0.88469 0.23707 0.21226 0.17196 0.76337 0.53542 0.49667 0.43466 0.38455 0.14736 0.11652 0.31630 0.20124 0.00681 0.41352 -0.01252 0.00844 0.01683 0.01437 0.03349 0.02758 1.10433 0.88467 0.22915 0.22733 0.18887 0.74619 0.51446 0.51455 0.46571 0.45722 0.18930 0.25345 0.39175 -0.14420 -0.08892 -0.08580 0.02366 0.00440 0.00862 0.00700 0.01618 0.01809 1.10446 0.88462 0.23181 0.22936 0.17427 0.75865 0.52211 0.51908 0.43521 0.45572 0.26468 0.18345 0.32422 0.20896 0.06165 -0.10721 0.03852 0.00788 0.00566 0.01167 0.02118 0.01477 0.27238 0.49395 0.03490 -0.04652 0.00612 0.01180 0.00683 0.27299 0.47984 0.00802 -0.09976 0.00831 0.00992 0.00676 0.27347 0.48683 0.04958 -0.03227 0.00754 0.01055 0.00761 0.27272 0.49487 0.02605 -0.04515 0.01425 0.00454 0.00545 1.09524 0.89608 0.27498 0.24716 0.27994 0.83045 0.62286 0.57630 0.63229 0.67323 0.43364 0.33429 0.47075 -0.63498 -0.11650 -0.06812 -0.06068 0.00491 0.00604 0.00796 0.00609 0.00891 1.13283 0.85338 0.20499 0.09607 0.15533 0.66524 0.42072 0.21631 0.33150 0.54824 0.10234 0.12129 0.13472 0.17592 0.48232 0.09348 0.67661 0.01970 0.03276 0.01739 0.02425 0.02044 1.10438 0.88480 0.20878 0.21691 0.21026 0.73962 0.50284 0.51461 0.50118 0.49580 0.27293 0.33346 0.28853 0.09933 -0.03097 0.01914 0.04605 0.00720 0.01581 0.01793 0.01261 0.01318 0.27486 0.46953 0.11879 0.06437 0.00534 0.00824 0.00981 0.27328 0.46842 0.03353 -0.02683 0.01012 0.00477 0.00637 0.27236 0.47916 0.05476 -0.00946 0.00503 0.00991 0.00586 1.10435 0.88488 0.21668 0.20984 0.21108 0.73697 0.51550 0.50361 0.50362 0.49714 0.31560 0.28512 0.28527 0.07506 -0.00751 -0.01738 0.00235 0.00992 0.01465 0.01701 0.00436 0.02081 0.27322 0.47582 0.05115 0.02201 0.00653 0.00602 0.00915 0.27177 0.47837 0.04283 -0.01459 0.00846 0.00639 0.00599 0.27278 0.48040 0.04203 0.00076 0.00760 0.00791 0.00585 1.10441 0.88462 0.19395 0.21065 0.23065 0.74325 0.46912 0.49929 0.52811 0.53277 0.33159 0.26247 0.18552 -0.31941 -0.02363 -0.02008 -0.01094 0.01452 0.01088 0.01432 0.00649 0.00747 1.10451 0.88471 0.18681 0.21480 0.22407 0.75710 0.45439 0.49829 0.52127 0.41919 0.28850 0.23817 0.22807 -0.17552 -0.13115 0.03232 -0.00689 0.01864 0.01458 0.01953 0.01164 0.00957 1.10451 0.88470 0.18698 0.20397 0.23492 0.75706 0.45740 0.48659 0.53047 0.40592 0.31008 0.26460 0.16833 -0.23611 -0.15237 0.14993 -0.01830 0.01850 0.01613 0.02042 0.01015 0.00868 1.10438 0.88462 0.19453 0.21021 0.23770 0.75188 0.47010 0.49074 0.52717 0.46088 0.33440 0.30489 0.14378 -0.20168 0.10375 0.02816 -0.00873 0.01672 0.01292 0.01539 0.00484 0.00700 1.10438 0.88463 0.19891 0.21730 0.22623 0.75216 0.47614 0.50041 0.51122 0.45688 0.29557 0.22406 0.26598 -0.16891 0.10577 0.05995 0.10148 0.01673 0.00803 0.01241 0.01034 0.00937 1.10446 0.88476 0.18694 0.20961 0.23485 0.75951 0.45892 0.49373 0.53264 0.40679 0.30618 0.25272 0.20724 0.01527 -0.05033 0.08539 -0.12867 0.01861 0.01584 0.01976 0.01078 0.00953 0.27309 0.49091 0.06431 -0.06698 0.00814 0.01110 0.00545 0.27316 0.49172 0.06571 -0.05909 0.00537 0.00536 0.01402 1.10442 0.88460 0.21379 0.18864 0.23194 0.74463 0.50031 0.46255 0.53330 0.51749 0.21434 0.33543 0.18931 -0.16054 -0.06611 0.03165 0.05968 0.01351 0.01493 0.00979 0.00819 0.00730 1.10452 0.88465 0.20710 0.18040 0.23777 0.75764 0.49177 0.44674 0.53365 0.41336 0.26026 0.31979 0.17311 -0.15216 -0.07774 -0.07273 -0.07074 0.01888 0.02060 0.01574 0.00943 0.00928 1.10451 0.88468 0.21355 0.18720 0.22515 0.75609 0.49630 0.45529 0.52125 0.42647 0.22463 0.30507 0.23361 -0.14200 -0.11564 -0.03288 0.09483 0.01763 0.02126 0.01404 0.01124 0.00965 1.10437 0.88461 0.22084 0.19464 0.22754 0.75102 0.50492 0.47029 0.51259 0.46672 0.22410 0.31183 0.25743 -0.14310 -0.02889 0.08841 0.10297 0.01560 0.01474 0.00805 0.00950 0.00897 1.10437 0.88462 0.21159 0.19223 0.23898 0.75162 0.49137 0.46745 0.52816 0.45553 0.30435 0.35561 0.13217 -0.12267 0.09444 0.05897 0.00595 0.01841 0.01478 0.01232 0.00442 0.00700 1.10446 0.88474 0.21621 0.18309 0.23240 0.75904 0.50332 0.45169 0.52991 0.40759 0.24566 0.31147 0.20679 -0.07162 -0.15924 0.02389 0.02733 0.01865 0.02067 0.01485 0.01063 0.00985 0.27326 0.49014 0.06470 -0.05949 0.00587 0.00567 0.01307 0.27327 0.49066 0.06521 -0.06497 0.01194 0.00822 0.00456 1.10425 0.88490 0.21826 0.21956 0.20941 0.73308 0.51612 0.51743 0.50958 0.47695 0.36122 0.36300 0.23124 -0.04050 0.01854 0.09099 -0.01548 0.01116 0.01058 0.00830 0.00753 0.00715 0.26949 0.47091 0.01851 -0.03452 0.00717 0.00913 0.00683 0.27226 0.48146 0.05405 -0.00919 0.00640 0.01144 0.00472 0.27150 0.48171 0.06345 -0.04739 0.01157 0.00506 0.00640 1.10424 0.88502 0.21583 0.21570 0.21531 0.73247 0.51528 0.51709 0.51532 0.48019 0.31466 0.30716 0.28791 0.05755 0.02198 0.03703 0.02193 0.00758 0.00873 0.01109 0.00554 0.01142 0.27116 0.48328 0.05609 0.00373 0.00559 0.00652 0.01058 0.26915 0.48348 0.02546 -0.01290 0.00740 0.00980 0.00560 0.27095 0.48283 0.05520 0.00572 0.01068 0.00615 0.00586 1.10425 0.88488 0.21265 0.21560 0.21920 0.73310 0.51325 0.51336 0.51536 0.48135 0.27161 0.33358 0.35227 0.06249 0.01140 0.02935 0.06533 0.01066 0.00409 0.00981 0.00786 0.01263 0.27241 0.47561 0.06939 -0.01120 0.00522 0.00991 0.00833 0.27018 0.47193 0.03174 -0.00955 0.01014 0.00785 0.00511 0.27224 0.47944 0.05317 -0.01703 0.00466 0.00594 0.01179 1.10424 0.88502 0.21659 0.21693 0.21329 0.73255 0.51729 0.51619 0.51378 0.47953 0.31216 0.33132 0.26601 0.04068 0.02034 0.03466 0.01802 0.00788 0.01280 0.00793 0.00340 0.01239 0.26916 0.48343 0.02561 -0.01226 0.00845 0.00845 0.00590 0.27101 0.48333 0.05475 0.00315 0.00737 0.00563 0.00968 0.27115 0.48352 0.05619 0.00532 0.00724 0.01035 0.00510 1.10425 0.88488 0.21828 0.21118 0.21828 0.73226 0.51841 0.50951 0.51425 0.48932 0.33008 0.27026 0.36238 -0.03087 -0.01129 0.02146 0.03995 0.01336 0.00550 0.00499 0.01076 0.01003 0.27043 0.48097 0.04993 -0.00832 0.00684 0.01086 0.00537 0.27069 0.46522 0.04844 -0.03914 0.01234 0.00484 0.00662 0.27201 0.48041 0.05336 -0.01754 0.00509 0.00471 0.01284 1.10425 0.88489 0.21645 0.22005 0.21086 0.73365 0.51239 0.51950 0.51039 0.46619 0.34170 0.37194 0.24222 0.02608 -0.00087 0.06170 0.03272 0.01019 0.01105 0.00879 0.00393 0.01097 0.27258 0.47957 0.09492 0.00585 0.00879 0.00616 0.00840 0.26953 0.46890 0.01813 -0.02156 0.00558 0.01156 0.00606 0.27239 0.48115 0.05360 -0.01373 0.00966 0.00834 0.00456 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 11 12 13 17 21 22 23 24 25 26 29 30 31 32 33 34 37 41 45 49 53 57 C C C C C C N B C C C C C C C C C C C C C C C C C C C C -0.402891 0.178237 0.001715 -0.515164 0.270678 -0.123411 0.479158 -1.525850 -0.012574 0.150634 0.143986 0.187402 0.187471 0.120324 -0.065282 -0.034538 -0.039165 0.288669 0.088066 -0.000367 -0.000554 0.068628 0.195763 0.048630 0.008652 0.074480 0.176787 0.050517 0.00000 396.430 -5.196 362.819 5.672 -53.190 387.986 366.661 4.294 352.617 7.730 -25.272 364.534 -7.1962 0.0005 0.0005 0.0006 4.5801 7.0728 28.1808 29.1536 36.1276 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.1366 29.1403 36.0959 38.6812 46.3395 47.3246 51.0765 80.9040 93.6431 105.5632 121.3620 137.7629 142.2986 153.1705 160.8059 177.3953 177.8878 183.2561 190.7051 204.5991 214.2428 221.1815 225.4005 238.8729 259.0571 266.6198 289.0752 293.6477 301.2410 320.1071 345.5575 348.1557 349.2850 359.2498 386.3454 455.6989 480.7640 497.2403 510.6794 525.6212 533.1787 541.4463 542.2644 543.5728 548.5682 557.7221 567.6673 574.4327 578.5886 588.9996 600.3443 651.0602 685.9229 742.8400 756.1538 775.5951 776.4624 792.4157 863.6050 874.3000 878.1156 883.5237 900.3349 908.5441 911.1151 953.1770 953.9916 984.3903 986.6088 989.3406 991.7221 1013.3885 1037.2326 1038.5061 1041.0691 1042.0321 1045.4104 1051.4393 1052.9054 1056.9695 1061.7538 1062.8504 1063.1977 1064.0232 1080.4600 1086.0868 1112.1645 1131.7900 1141.8398 1160.7105 1184.2529 1188.6718 1194.7984 1207.7287 1240.8878 1252.6287 1268.1897 1277.0117 1279.1456 1299.1702 1299.8482 1306.8505 1325.6463 1327.2037 1340.1382 1399.9217 1413.5338 1414.5040 1415.3233 1417.9747 1421.4710 1423.3424 1441.2794 1448.7367 1449.5410 1463.4994 1469.7659 1472.0745 1484.3340 1484.4982 1488.9167 1489.3864 1489.8130 1490.0060 1493.2581 1494.7200 1495.6077 1497.4317 1499.1242 1501.4670 1505.5147 1509.4250 1518.5443 1525.1125 1527.7987 1545.0645 1623.5349 1624.8731 1625.7234 1658.1383 1678.6789 1679.2184 2970.4448 2990.7495 3041.7170 3041.8461 3042.4869 3050.4357 3052.3765 3055.9717 3080.6259 3086.3760 3107.6800 3108.1728 3110.8664 3117.1800 3120.8169 3126.8082 3129.3284 3129.9717 3130.5090 3130.8381 3132.5462 3139.9214 3146.8452 3160.3656 3160.6598 3163.1330 3164.8466 3165.7184 3180.1187 3186.7694 3208.6372 3220.2864 2.6064 1.2215 3.4724 3.7425 2.2468 1.2397 3.7151 3.2325 2.6608 1.4900 2.9021 1.9461 2.3819 1.9792 2.7326 2.9014 2.5405 1.5088 1.8340 2.5099 2.0780 2.2463 2.9225 1.6971 1.7303 1.5921 2.4987 2.3440 1.5861 2.6130 3.0194 2.9657 3.2123 3.5843 2.8601 3.7853 4.4184 2.8915 3.0685 3.6707 3.7353 3.8391 3.5019 3.6071 4.6485 3.5043 3.6835 3.7593 3.9043 3.9864 3.8139 5.4773 4.1899 3.5851 2.7980 3.5778 2.0172 3.0180 2.9647 1.3283 1.3621 1.7330 4.2710 1.3066 1.3054 2.6498 2.6672 2.9890 1.8105 2.4724 2.6961 1.3154 1.6050 1.5539 1.6301 1.6027 1.6010 1.6598 1.6763 1.5856 1.5733 1.5868 1.5452 1.5923 2.2044 1.4497 3.4170 1.3062 2.1625 1.4619 2.1503 1.2230 1.5795 1.6207 2.2795 2.2151 2.2819 1.5305 1.7539 6.3673 5.6364 2.8192 4.1445 4.1617 3.9457 2.5336 1.2350 1.2470 1.2433 1.2604 1.3545 1.3537 1.1861 2.1491 2.1071 1.4044 1.4879 1.5621 1.2299 1.3228 1.0716 1.0646 1.0646 1.0570 1.0886 1.1349 1.0962 1.0943 1.0739 1.2314 1.1897 1.2077 1.3539 1.7663 1.7004 1.6878 6.7559 6.2185 6.5978 5.6679 5.9847 6.0424 1.0554 1.0525 1.0379 1.0387 1.0424 1.0367 1.0379 1.0366 1.0864 1.0798 1.0989 1.0990 1.0939 1.1005 1.1005 1.1002 1.1026 1.1029 1.1030 1.1017 1.1039 1.1007 1.1007 1.0908 1.0972 1.0906 1.0908 1.0909 1.0861 1.0903 1.0955 1.0939 0.0012 0.0006 0.0027 0.0033 0.0028 0.0016 0.0057 0.0125 0.0137 0.0098 0.0252 0.0218 0.0284 0.0274 0.0416 0.0538 0.0474 0.0299 0.0393 0.0619 0.0562 0.0647 0.0875 0.0571 0.0684 0.0667 0.1230 0.1191 0.0848 0.1578 0.2124 0.2118 0.2309 0.2725 0.2515 0.4631 0.6017 0.4212 0.4715 0.5975 0.6256 0.6631 0.6067 0.6279 0.8242 0.6422 0.6994 0.7309 0.7701 0.8148 0.8099 1.3679 1.1615 1.1656 0.9426 1.2680 0.7165 1.1166 1.3028 0.5982 0.6188 0.7971 2.0398 0.6354 0.6385 1.4184 1.4302 1.7065 1.0383 1.4258 1.5623 0.7959 1.0174 0.9874 1.0410 1.0253 1.0309 1.0811 1.0949 1.0437 1.0450 1.0561 1.0291 1.0621 1.5162 1.0075 2.4902 0.9858 1.6612 1.1604 1.7768 1.0182 1.3285 1.3928 2.0681 2.0478 2.1623 1.4705 1.6908 6.3320 5.6110 2.8368 4.2911 4.3192 4.1752 2.9255 1.4538 1.4700 1.4673 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