Gaussian 16 GINC-LOCALHOST KWY Title Card Required ES64L-G16RevA.03 14-Dec-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 102 102 C1[X(C13H14Br4O4Sn)] C1[X(C13H14Br4O4Sn)] RM062X GenECP FTS #p opt=(calcfc,ts,noeigen,maxstep=10,notrust) freq genecp scrf=(smd,solvent=ch2cl2) m062x 658.4627 0 1 AuxInfo=1/1/N:20,28,1,2,11,10,4,7,6,5,3,13,8,12,23,16,9;33;34;35;36;32/E:(14,15);;;;;/CRV:3.3,4.3,6.3,7.3,9.3,10.3,11.3,12.3,14.1,15-1;;;;;/rA:36C3C3C3C3C3C3CCOC3CO1C3HHOHHHCHHOHHHHCHHHSn5BrBrBrBr/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s6s10;;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s11;s13;s20;s20;s20;s11;s16;s28;s28;s28;s23;s32;s32;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; /home/kwy/g16/g16 Output=/home/kwy/Working/Oxocarbenium/SnBr4/6311_SDD/Br6311/SnBr4_TS3.log chk=SnBr4_TS3.chk #p opt=(calcfc,ts,noeigen,maxstep=10,notrust) freq genecp scrf=(smd,so 1/5=1,8=10,9=1,10=4,11=1,18=20,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=32201,71=2,72=9,74=-55,140=1/1,2,3 4//1 5/5=2,38=5,53=9/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,18=20,25=1/1,2,3,16 1/5=1,8=10,9=1,10=4,11=1,18=20,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=32205,71=1,72=9,74=-55,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=9/2 7//1,2,3,16 1/5=1,8=10,9=1,11=1,18=20,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title Card Required 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 12 12 12 12 12 12 12 12 16 12 12 16 12 1 1 16 1 1 1 12 1 1 16 1 1 1 1 12 1 1 1 118 79 79 79 79 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 12.0000000 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 117.9018000 78.9183361 78.9183361 78.9183361 78.9183361 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 0 1 1 0 1 1 1 1 0 1 1 1 0 3 3 3 3 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /home/kwy/g16/l101.exe) 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 1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 10 10 11 11 12 13 16 20 20 20 23 28 28 28 32 32 32 32 2 6 14 3 15 4 16 5 17 6 7 11 8 18 19 9 13 20 10 11 21 22 27 13 23 28 24 25 26 32 29 30 31 33 34 35 36 1.3798 1.3997 1.085 1.3977 1.0832 1.3922 1.3513 1.3981 1.0825 1.3938 1.5085 1.5066 1.5313 1.0956 1.0906 1.4565 1.5458 1.5134 1.2757 1.4721 1.09 1.1101 1.0922 1.224 1.2778 1.4202 1.0895 1.0914 1.0909 2.1416 1.0878 1.0939 1.094 2.645 2.5609 2.5756 2.5595 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 5 8 8 18 7 7 7 9 9 13 8 9 9 11 6 6 6 10 10 22 8 8 12 3 8 8 8 24 24 25 13 16 16 16 29 29 30 23 23 23 33 33 33 34 34 35 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 10 10 10 11 11 11 11 11 11 13 13 13 16 20 20 20 20 20 20 23 28 28 28 28 28 28 32 32 32 32 32 32 32 32 32 6 14 14 3 15 15 4 16 16 5 17 17 6 7 7 5 11 11 8 18 19 18 19 19 9 13 20 13 20 20 10 11 21 21 10 22 27 22 27 27 12 23 23 28 24 25 26 25 26 26 32 29 30 31 30 31 31 34 35 36 34 35 36 35 36 36 121.5757 119.2342 119.185 119.6282 121.4115 118.9302 119.4673 116.2152 124.3153 120.6079 120.8229 118.5668 119.991 118.152 121.8534 118.6874 116.5256 124.7729 115.6026 111.06 109.2658 106.7149 106.9096 106.8644 112.1132 111.7411 112.7775 101.433 105.7029 112.3707 117.3693 129.4674 112.2947 115.039 125.3055 110.7937 110.0071 99.0653 105.3197 104.1109 118.7614 113.6478 127.5862 117.759 108.8483 109.6259 110.4615 109.1934 109.134 109.5545 122.2409 105.9677 111.2017 110.9942 109.3842 109.4504 109.7572 87.3446 86.6579 85.0996 93.168 92.2693 95.5741 130.4464 114.0943 114.2923 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A67 A68 23 23 32 32 33 33 34 34 -1 -2 180.5126 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.0243 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 6 6 14 14 2 2 14 14 1 1 15 15 2 2 16 16 2 4 3 3 17 17 4 4 7 7 4 4 4 6 6 6 1 1 1 5 5 5 5 5 5 18 18 18 19 19 19 7 13 20 7 7 9 9 20 20 7 7 7 9 9 9 13 13 13 8 8 9 9 9 21 21 21 8 12 3 3 3 13 13 13 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 10 10 13 13 16 16 16 23 23 23 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 16 16 5 5 5 5 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 13 13 13 13 13 13 20 20 20 20 20 20 20 20 20 10 10 11 11 11 11 11 11 23 23 28 28 28 32 32 32 3 15 3 15 5 11 5 11 4 16 4 16 5 17 5 17 28 28 6 7 6 7 1 11 1 11 8 18 19 8 18 19 10 22 27 10 22 27 9 13 20 9 13 20 9 13 20 10 10 10 12 23 12 23 12 23 24 25 26 24 25 26 24 25 26 11 21 6 22 27 6 22 27 32 32 29 30 31 34 35 36 -1.0293 -179.0156 178.1436 0.1572 -0.8422 -179.5427 179.9846 1.2841 1.634 -177.8559 179.6704 0.1805 -0.3803 -179.8017 179.0655 -0.3558 176.2919 -3.1704 -1.5054 179.1696 177.9287 -1.3962 2.0941 -179.3214 -178.6066 -0.0221 129.0682 -109.1784 8.461 -50.2435 71.51 -170.8506 -151.2678 90.3439 -24.226 30.12 -88.2683 157.1619 82.3637 -30.739 -158.4623 -41.6883 -154.791 77.4858 -155.7604 91.1369 -36.5864 -70.9075 48.439 165.8399 106.342 -72.9447 -13.2695 167.4438 -125.717 54.9963 65.2238 -54.1524 -174.9715 -171.9456 68.6783 -52.1408 -62.1676 178.4562 57.6371 47.7957 -153.7478 -37.2123 86.3955 -166.1657 164.812 -71.5802 35.8586 179.6093 0.3984 -178.1204 63.1106 -59.3838 -65.0676 65.7193 -179.5338 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. saddle point Step number 6 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.04519 0.00075 0.00271 0.00470 0.00497 0.00887 0.01457 0.01523 0.01644 0.01756 0.01794 0.01877 0.01991 0.02158 0.02227 0.02487 0.02863 0.03082 0.03306 0.03410 0.03835 0.04111 0.04286 0.04345 0.04458 0.04545 0.04686 0.05390 0.05823 0.06085 0.06314 0.06930 0.07388 0.07923 0.08286 0.08490 0.08626 0.08677 0.09164 0.09233 0.10641 0.10826 0.10938 0.11394 0.11910 0.12346 0.12556 0.12677 0.12963 0.13475 0.14000 0.14334 0.14647 0.15418 0.15934 0.17417 0.18102 0.18604 0.18881 0.18904 0.19216 0.19503 0.20152 0.20268 0.20826 0.21428 0.22376 0.23747 0.27011 0.27191 0.28280 0.29551 0.30911 0.31723 0.32384 0.33271 0.33671 0.33727 0.33757 0.34713 0.34724 0.34923 0.35084 0.35179 0.35478 0.35531 0.35690 0.36230 0.36629 0.37473 0.37983 0.40028 0.41443 0.43254 0.47165 0.47683 0.51682 0.55839 0.59094 0.59617 0.65906 0.83606 2.762273812e-10 -1.38276349e-08 Linear search 1 2 0.00029822 0.00000006 0.00000004 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 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 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 2.60771 2.64519 2.05053 2.64149 2.04712 2.63100 2.55354 2.64188 2.04563 2.63400 2.85046 2.84648 2.89281 2.07064 2.06081 2.75588 2.92582 2.85983 2.40413 2.77938 2.06029 2.09794 2.06460 2.31260 2.41026 2.68350 2.05855 2.06265 2.06158 4.08885 2.05571 2.06727 2.06733 4.90235 4.75364 4.77845 4.76014 2.12198 2.08135 2.07981 2.08775 2.11950 2.07556 2.08499 2.02805 2.17013 2.10551 2.10855 2.06909 2.09387 2.06197 2.12731 2.07171 2.03223 2.17887 2.01846 1.93724 1.90632 1.86527 1.86491 1.86436 1.95519 1.94814 1.96674 1.77824 1.84155 1.96272 2.05877 2.26690 1.95999 2.00720 2.19121 1.93206 1.92146 1.72790 1.83679 1.81397 2.07235 1.97385 2.23685 2.05559 1.89828 1.91608 1.92707 1.90665 1.90349 1.91206 2.14782 1.84938 1.94090 1.93765 1.90910 1.91016 1.91536 1.51912 1.50913 1.46734 1.63987 1.62274 1.66551 2.22995 2.01033 2.01660 3.15900 3.14291 -0.01696 -3.12844 3.11371 0.00223 -0.01061 -3.12412 -3.14129 0.02838 0.02270 -3.11188 3.13494 0.00036 -0.00109 -3.13417 3.13288 -0.00020 3.08168 -0.05252 -0.02669 3.12377 3.10658 -0.02615 0.03220 -3.14003 -3.11861 -0.00765 2.26095 -1.89384 0.15728 -0.87159 1.25680 -2.97527 -2.66021 1.55660 -0.43916 0.51140 -1.55498 2.73244 1.43606 -0.54551 -2.77362 -0.73031 -2.71187 1.34320 -2.72116 1.58046 -0.64766 -1.22353 0.86086 2.91361 1.86238 -1.26277 -0.22698 2.93105 -2.19052 0.96751 1.14959 -0.93571 -3.04560 -2.99493 1.20296 -0.90692 -1.07082 3.12707 1.01718 0.79471 -2.70067 -0.60447 1.55231 -2.85976 2.89864 -1.22777 0.64336 3.11772 -0.00554 -3.11162 1.09871 -1.03924 -1.10302 1.13350 -3.12246 -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 -0.00000 -0.00000 0.00001 0.00001 -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 -0.00000 -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 0.00000 -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 -0.00000 0.00000 0.00000 0.00000 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0.00001 -0.00005 -0.00002 -0.00003 -0.00000 -0.00018 -0.00019 0.00002 0.00001 -0.00001 -0.00002 0.00002 0.00007 0.00003 0.00008 0.00014 0.00018 0.00017 0.00014 0.00017 0.00017 -0.00034 -0.00044 -0.00041 -0.00039 -0.00049 -0.00046 -0.00004 -0.00006 -0.00003 -0.00008 -0.00009 -0.00007 -0.00008 -0.00009 -0.00007 -0.00011 -0.00010 -0.00010 0.00008 0.00011 0.00008 0.00011 0.00006 0.00009 0.00014 0.00014 0.00013 0.00014 0.00014 0.00013 0.00015 0.00015 0.00014 -0.00006 -0.00005 0.00038 0.00045 0.00044 0.00037 0.00044 0.00043 0.00014 0.00017 0.00010 0.00010 0.00011 -0.00035 0.00001 -0.00021 2.60770 2.64520 2.05053 2.64150 2.04712 2.63099 2.55354 2.64189 2.04563 2.63400 2.85046 2.84649 2.89279 2.07064 2.06081 2.75586 2.92581 2.85983 2.40415 2.77938 2.06029 2.09793 2.06461 2.31263 2.41024 2.68350 2.05855 2.06265 2.06159 4.08892 2.05571 2.06727 2.06733 4.90232 4.75372 4.77847 4.76011 2.12199 2.08135 2.07980 2.08774 2.11950 2.07556 2.08499 2.02805 2.17013 2.10553 2.10854 2.06909 2.09386 2.06194 2.12735 2.07169 2.03219 2.17892 2.01848 1.93726 1.90629 1.86528 1.86490 1.86436 1.95519 1.94815 1.96672 1.77825 1.84157 1.96270 2.05875 2.26695 1.95998 2.00716 2.19122 1.93207 1.92145 1.72795 1.83675 1.81395 2.07233 1.97388 2.23683 2.05559 1.89827 1.91609 1.92707 1.90665 1.90348 1.91206 2.14772 1.84938 1.94091 1.93764 1.90910 1.91016 1.91536 1.51903 1.50907 1.46741 1.63987 1.62274 1.66562 2.23030 2.01018 2.01638 3.15890 3.14276 -0.01695 -3.12842 3.11369 0.00223 -0.01065 -3.12420 -3.14130 0.02833 0.02274 -3.11186 3.13497 0.00037 -0.00114 -3.13418 3.13285 -0.00020 3.08150 -0.05271 -0.02667 3.12379 3.10656 -0.02616 0.03222 -3.13996 -3.11858 -0.00758 2.26110 -1.89367 0.15745 -0.87145 1.25697 -2.97510 -2.66055 1.55616 -0.43958 0.51100 -1.55547 2.73198 1.43601 -0.54556 -2.77365 -0.73039 -2.71197 1.34313 -2.72124 1.58037 -0.64772 -1.22364 0.86076 2.91350 1.86247 -1.26266 -0.22690 2.93117 -2.19046 0.96760 1.14973 -0.93557 -3.04546 -2.99478 1.20310 -0.90679 -1.07067 3.12722 1.01732 0.79466 -2.70072 -0.60409 1.55276 -2.85932 2.89901 -1.22732 0.64378 3.11786 -0.00537 -3.11151 1.09881 -1.03913 -1.10338 1.13351 -3.12268 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.001629 0.000298 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.775704e-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 1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 10 10 11 11 12 13 16 20 20 20 23 28 28 28 32 32 32 32 2 6 14 3 15 4 16 5 17 6 7 11 8 18 19 9 13 20 10 11 21 22 27 13 23 28 24 25 26 32 29 30 31 33 34 35 36 1.3799 1.3998 1.0851 1.3978 1.0833 1.3923 1.3513 1.398 1.0825 1.3939 1.5084 1.5063 1.5308 1.0957 1.0905 1.4583 1.5483 1.5134 1.2722 1.4708 1.0903 1.1102 1.0925 1.2238 1.2755 1.42 1.0893 1.0915 1.0909 2.1637 1.0878 1.094 1.094 2.5942 2.5155 2.5286 2.519 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 5 8 8 18 7 7 7 9 9 13 8 9 9 11 6 6 6 10 10 22 8 8 12 3 8 8 8 24 24 25 13 16 16 16 29 29 30 23 23 23 33 33 33 34 34 35 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 10 10 10 11 11 11 11 11 11 13 13 13 16 20 20 20 20 20 20 23 28 28 28 28 28 28 32 32 32 32 32 32 32 32 32 6 14 14 3 15 15 4 16 16 5 17 17 6 7 7 5 11 11 8 18 19 18 19 19 9 13 20 13 20 20 10 11 21 21 10 22 27 22 27 27 12 23 23 28 24 25 26 25 26 26 32 29 30 31 30 31 31 34 35 36 34 35 36 35 36 36 121.5803 119.2526 119.1642 119.6191 121.4382 118.9207 119.4611 116.1985 124.3391 120.637 120.8112 118.55 119.9697 118.1425 121.8858 118.7 116.4384 124.84 115.6495 110.9957 109.2239 106.8722 106.8516 106.8197 112.0244 111.6201 112.6858 101.8857 105.513 112.4554 117.9589 129.8836 112.2991 115.004 125.547 110.699 110.0918 99.0012 105.2406 103.9329 118.7367 113.0934 128.162 117.7766 108.7633 109.7831 110.4127 109.2432 109.0618 109.5527 123.0611 105.9616 111.2056 111.019 109.3832 109.444 109.742 87.0394 86.4667 84.0722 93.9579 92.9763 95.4266 127.767 115.1832 115.5429 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A67 23 32 33 34 -1 180.9973 -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 6 6 14 14 2 2 14 14 1 1 15 15 2 2 16 16 2 4 3 3 17 17 4 4 7 7 4 4 4 6 6 6 1 1 1 5 5 5 5 5 5 18 18 18 19 19 19 7 13 20 7 7 9 9 20 20 7 7 7 9 9 9 13 13 13 8 8 9 9 9 21 21 21 8 12 3 3 3 13 13 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 10 10 13 13 16 16 16 23 23 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 16 16 5 5 5 5 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 13 13 13 13 13 13 20 20 20 20 20 20 20 20 20 10 10 11 11 11 11 11 11 23 23 28 28 28 32 32 3 15 3 15 5 11 5 11 4 16 4 16 5 17 5 17 28 28 6 7 6 7 1 11 1 11 8 18 19 8 18 19 10 22 27 10 22 27 9 13 20 9 13 20 9 13 20 10 10 10 12 23 12 23 12 23 24 25 26 24 25 26 24 25 26 11 21 6 22 27 6 22 27 32 32 29 30 31 34 35 -0.9717 -179.2464 178.4027 0.1279 -0.6079 -178.999 -179.9828 1.6261 1.3008 -178.2974 179.619 0.0208 -0.0625 -179.5746 179.5009 -0.0112 176.5671 -3.0092 -1.5292 178.9791 177.9937 -1.498 1.8447 -179.9106 -178.6832 -0.4384 129.5431 -108.5092 9.0113 -49.9384 72.0093 -170.4701 -152.4186 89.1867 -25.1621 29.3009 -89.0938 156.5573 82.2799 -31.2553 -158.917 -41.8437 -155.3788 76.9594 -155.9111 90.5537 -37.108 -70.1029 49.3234 166.9373 106.7067 -72.3514 -13.005 167.937 -125.5078 55.4342 65.8665 -53.6122 -174.4997 -171.5967 68.9246 -51.9629 -61.3536 179.1676 58.2801 45.5337 -154.7371 -34.6338 88.9405 -163.852 166.0799 -70.3458 36.8617 178.6323 -0.3173 -178.2826 62.9512 -59.5438 -63.1985 64.9448 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 3 4 5 6 7 8 10 11 13 20 28 14 15 17 18 19 21 22 24 25 26 27 29 30 31 9 12 16 23 33 34 35 36 6-311G** 32 SDD 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 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 8 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 8 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 8 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 8 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 50 4 G and up 2 1.0000000 0.00000000 0.00000000 S - G 2 2 1.9697250 0.9723750 67.92534700 -7.47854600 0.00000000 0.00000000 P - G 2 2 1.9992100 0.9990420 56.60288000 -2.16177600 0.00000000 0.00000000 D - G 2 0.5003610 2.57633600 0.00000000 F - G 2 1.2308800 -10.10925300 0.00000000 33 35 No pseudopotential on this center. 34 35 No pseudopotential on this center. 35 35 No pseudopotential on this center. 36 35 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 36 36 36 1.00e+00 60 F PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 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 0 658.4627 AuxInfo=1/1/N:20,28,1,2,11,10,4,7,6,5,3,13,8,12,23,16,9;33;34;35;36;32/E:(14,15);;;;;/CRV:3.3,4.3,6.3,7.3,9.3,10.3,11.3,12.3,14.1,15-1;;;;;/rA:36C3C3C3C3C3C3CCOC3CO1C3HHOHHHCHHOHHHHCHHHSn5BrBrBrBr/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s6s10;;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s11;s13;s20;s20;s20;s11;s16;s28;s28;s28;s23;s32;s32;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.379782 0.000000 2.400890 1.397725 0.000000 2.764953 2.409639 1.392202 0.000000 2.403061 2.791689 2.423854 1.398114 0.000000 1.399689 2.425993 2.803861 2.417744 1.393781 0.000000 3.805939 4.299393 3.786434 2.494109 1.508529 2.537229 0.000000 4.444979 5.176392 4.866139 3.685230 2.572386 3.108277 1.531345 0.000000 4.582149 5.612966 5.622949 4.599642 3.262657 3.240255 2.479077 1.456548 0.000000 3.813887 5.021842 5.339452 4.583471 3.211209 2.645897 3.017705 2.336142 1.275746 0.000000 2.472384 3.765690 4.307351 3.835200 2.570577 1.506639 3.049493 3.048006 2.486401 1.472121 0.000000 3.954397 4.856761 5.024677 4.362079 3.345927 3.059271 3.366603 2.389218 2.465899 2.199613 2.747485 0.000000 4.175755 4.860847 4.684364 3.767898 2.854639 3.109079 2.547171 1.545781 2.324557 2.611792 3.167810 1.223997 0.000000 1.085000 2.131501 3.381650 3.849854 3.384879 2.148824 4.681829 5.132500 5.011223 4.023307 2.632440 4.290983 4.777195 0.000000 2.152940 1.083237 2.142867 3.385352 3.874823 3.413041 5.382300 6.231084 6.622034 5.939433 4.625318 5.710404 5.815266 2.474341 0.000000 3.602658 2.334144 1.351274 2.425957 3.686775 4.152759 4.920056 6.037756 6.908239 6.676210 5.653584 6.203964 5.800920 4.463734 2.532475 0.000000 3.847208 3.398187 2.157399 1.082485 2.138667 3.388173 2.654869 3.892068 5.018418 5.246598 4.704781 4.930979 4.110835 4.932035 4.287726 2.715050 0.000000 4.216292 4.801839 4.378870 3.155357 2.159597 2.938906 1.095614 2.123786 2.557736 3.138418 3.182857 4.099617 3.426467 5.007321 5.866556 5.514496 3.311955 0.000000 4.533776 4.750172 3.932046 2.541624 2.133273 3.413041 1.090636 2.122750 3.350018 4.040093 4.110015 4.049759 3.011952 5.501895 5.806404 4.847912 2.238395 1.755894 0.000000 5.928425 6.561534 6.068515 4.775776 3.872604 4.595352 2.535681 1.513350 2.367473 3.552772 4.493476 3.494413 2.541720 6.644119 7.623815 7.117852 4.681255 2.886149 2.573757 0.000000 4.566257 5.859190 6.317929 5.643206 4.278851 3.562924 4.078014 3.254947 1.967441 1.090038 2.171088 2.749419 3.413729 4.551096 6.697047 7.658246 6.332821 4.101187 5.085668 4.256500 0.000000 3.006810 4.263095 4.815021 4.338039 3.095565 2.165614 3.422940 3.612358 2.842092 1.978513 1.110130 3.761627 4.084991 3.071085 5.080497 6.141869 5.169861 3.188070 4.497302 4.933693 2.436840 0.000000 4.754472 5.120199 4.686103 3.786626 3.308822 3.870110 3.051255 2.367843 3.489827 3.878938 4.278269 2.244729 1.277776 5.471297 6.023219 5.582837 3.882496 4.077631 3.082562 2.896334 4.687151 5.212054 0.000000 6.224014 6.651151 5.969985 4.664245 4.051460 4.986474 2.806970 2.131297 3.316249 4.397337 5.166508 3.919233 2.783967 7.038531 7.692722 6.867415 4.364718 3.362790 2.432848 1.089454 5.180046 5.698958 2.632203 0.000000 6.356183 6.997045 6.470788 5.126795 4.215604 4.982181 2.732213 2.142641 2.673275 3.922546 4.827306 4.364735 3.482847 7.080363 8.078185 7.517132 4.970467 2.671687 2.734401 1.091402 4.585627 5.034138 3.911375 1.777604 0.000000 6.532589 7.274404 6.900786 5.674987 4.697540 5.215435 3.478698 2.152810 2.547713 3.695014 4.875744 3.494764 2.772961 7.135833 8.311327 7.980780 5.655841 3.810773 3.628763 1.090916 4.160212 5.356851 3.185933 1.776553 1.782771 0.000000 2.560205 3.928118 4.747482 4.538402 3.418593 2.142190 4.068189 3.921598 3.272242 2.051766 1.092234 2.946696 3.702252 2.284588 4.601410 6.045225 5.490946 4.272585 5.098134 5.355748 2.310010 1.736833 4.788897 6.019376 5.780449 5.600812 0.000000 4.771438 3.635231 2.372880 2.800420 4.197486 5.021444 5.106403 6.266838 7.344381 7.346332 6.515692 6.771149 6.136562 5.725478 3.948573 1.420202 2.502487 5.722182 4.725890 7.096456 8.390515 7.003941 5.693111 6.659029 7.451141 8.017280 7.051416 0.000000 5.596522 4.344853 3.246581 3.864839 5.257558 5.999155 6.194159 7.339181 8.418099 8.383800 7.503290 7.741514 7.142351 6.473104 4.420243 2.012527 3.581586 6.798040 5.793021 8.149656 9.414095 7.988001 6.635327 7.667642 8.512459 9.059932 7.973767 1.087798 0.000000 5.032994 4.026766 2.710295 2.791627 4.134053 5.102459 4.855991 6.167605 7.235314 7.344529 6.553630 7.034500 6.307904 6.033516 4.468776 2.082602 2.280392 5.307421 4.395230 6.903330 8.411728 6.901774 5.951430 6.489068 7.103136 7.899094 7.216707 1.093882 1.780380 0.000000 4.955376 3.970297 2.681435 2.779372 4.097342 5.029484 4.843221 5.826465 7.023979 7.124753 6.471004 6.288148 5.569040 5.940535 4.408292 2.080185 2.312652 5.608225 4.353599 6.540369 8.172768 7.083459 4.944185 5.992170 6.996790 7.409125 7.020448 1.094017 1.781220 1.789559 0.000000 5.573995 5.733239 5.453984 5.019575 4.871014 5.146373 5.046273 4.433928 5.324870 5.398838 5.620391 3.276791 3.023103 6.114930 6.365541 6.073079 5.181680 6.106846 5.054161 4.939196 6.022105 6.689513 2.141647 4.577125 5.996184 4.989927 5.778035 6.236623 6.959592 6.815397 5.376301 0.000000 7.371409 7.350822 7.237137 7.179969 7.233351 7.310401 7.626417 7.044231 7.799295 7.684703 7.784417 5.504297 5.567920 7.704845 7.665381 7.555229 7.374911 8.691993 7.626799 7.532068 8.143180 8.891808 4.786478 7.134703 8.604660 7.455111 7.671545 7.753272 8.196892 8.561318 6.896840 2.645049 0.000000 3.645547 3.587684 3.683622 3.863317 3.950077 3.829888 4.871093 4.827808 5.518847 5.116770 4.650149 3.447562 3.563220 4.087185 3.993646 4.281777 4.430796 5.857434 5.127695 5.927336 5.816028 5.696376 3.261402 5.780488 6.820403 6.262620 4.599307 4.931489 5.583198 5.679928 4.411107 2.560914 3.781965 0.000000 7.041974 7.605221 7.519118 6.879404 6.275360 6.343250 6.027411 4.820241 5.243688 5.429781 6.204419 3.459283 3.555209 7.380791 8.315026 8.365690 7.089906 6.899360 6.212224 4.935267 5.658067 7.197374 3.252240 4.860618 5.998380 4.421073 6.264559 8.594341 9.408723 9.032530 7.764905 2.575566 3.764215 4.663656 0.000000 7.018619 6.817733 6.027447 5.431609 5.718741 6.516620 5.627153 5.351795 6.628275 7.063211 7.284894 5.254506 4.468530 7.811988 7.473576 6.268919 5.073430 6.671733 5.118412 5.358832 7.861160 8.232002 3.193947 4.524501 6.263780 5.620483 7.716187 5.843366 6.427786 6.315668 4.774653 2.559522 3.855207 4.296654 4.313776 0.000000 C13H14Br4O4Sn C1 1 C1 1 C1 1 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 0 658.4627 AuxInfo=1/1/N:20,28,1,2,11,10,4,7,6,5,3,13,8,12,23,16,9;33;34;35;36;32/E:(14,15);;;;;/CRV:3.3,4.3,6.3,7.3,9.3,10.3,11.3,12.3,14.1,15-1;;;;;/rA:36C3C3C3C3C3C3CCOC3CO1C3HHOHHHCHHOHHHHCHHHSn5BrBrBrBr/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s6s10;;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s11;s13;s20;s20;s20;s11;s16;s28;s28;s28;s23;s32;s32;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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0.63167 0.63575 0.63704 0.64511 0.64755 0.65651 0.65809 0.66133 0.66772 0.67198 0.67835 0.68070 0.68236 0.68689 0.68849 0.69198 0.69336 0.69757 0.69869 0.70156 0.70681 0.71044 0.72159 0.72361 0.72689 0.72976 0.75340 0.76149 0.77002 0.77939 0.78323 0.78917 0.79173 0.79683 0.81510 0.82119 0.83736 0.84110 0.84795 0.85903 0.86721 0.87790 0.88341 0.88813 0.90141 0.90471 0.91913 0.93566 0.94028 0.94754 0.97168 0.98024 0.99186 1.01344 1.01707 1.02497 1.03814 1.04920 1.06638 1.07900 1.10378 1.11323 1.12232 1.13300 1.14687 1.15604 1.16282 1.17965 1.20020 1.22035 1.25399 1.26697 1.28091 1.28705 1.30193 1.32619 1.34017 1.36141 1.37800 1.40756 1.41280 1.42048 1.43224 1.44432 1.45424 1.46787 1.47576 1.48532 1.50091 1.50416 1.51338 1.52051 1.52572 1.54095 1.54923 1.56559 1.56654 1.57909 1.59347 1.60630 1.60876 1.61980 1.62572 1.62798 1.64142 1.64595 1.64895 1.65787 1.66603 1.67210 1.69203 1.70855 1.72181 1.73221 1.74283 1.74597 1.75349 1.76630 1.77672 1.78578 1.79205 1.80545 1.82261 1.83628 1.85772 1.87833 1.88722 1.89051 1.91184 1.92857 1.93228 1.93491 1.94246 1.94698 1.95410 1.95734 1.95997 1.96739 1.96904 1.97330 1.97984 1.98323 1.99037 1.99219 1.99603 1.99874 2.00623 2.01289 2.01851 2.02731 2.03897 2.05626 2.07452 2.07920 2.09514 2.11075 2.11207 2.12508 2.13720 2.14977 2.17208 2.18430 2.20777 2.23834 2.25293 2.28044 2.30294 2.33925 2.34179 2.36255 2.39393 2.40374 2.40739 2.44347 2.45037 2.45262 2.46489 2.49370 2.50491 2.52424 2.54048 2.54836 2.57098 2.57688 2.58260 2.58758 2.58967 2.61379 2.61585 2.62478 2.63916 2.65458 2.66125 2.68661 2.69724 2.70177 2.71294 2.73973 2.74780 2.77514 2.79208 2.81243 2.82289 2.82793 2.86782 2.87934 2.88415 2.90442 2.91216 2.93334 2.93536 2.95026 2.97013 2.98612 2.99787 3.03353 3.06285 3.07299 3.07865 3.09504 3.11883 3.12967 3.14807 3.17566 3.21594 3.23931 3.26197 3.28814 3.30010 3.31370 3.32063 3.36294 3.39720 3.41363 3.41998 3.44690 3.45652 3.48746 3.50316 3.59815 3.61348 3.65629 3.68310 3.71369 3.78088 3.80671 3.81733 3.83538 3.84618 3.85850 3.88400 3.95930 3.96872 4.06123 4.09577 4.12163 4.12284 4.15709 4.17945 4.22896 4.28737 4.29199 4.29306 4.29646 4.29943 4.30251 4.30539 4.30610 4.31149 4.31473 4.31620 4.32075 4.32719 4.34068 4.34843 4.35298 4.35985 4.37022 4.38385 4.39094 4.39990 4.40946 4.50479 4.87457 5.02767 5.02914 5.08052 5.10782 5.13853 5.27734 5.31533 5.40755 5.55195 5.82385 5.87244 5.88368 6.56078 6.61982 6.68683 6.70214 7.56032 7.56991 7.57344 7.58043 7.58306 7.58555 7.59766 7.60214 7.60709 7.61718 7.62388 7.68314 13.97201 23.59512 23.77071 23.82520 23.89538 23.94593 23.96062 23.98198 23.98651 24.00666 24.02126 24.13603 24.18361 24.25838 48.15041 48.19244 48.24509 48.25712 49.97425 50.00833 50.04295 50.10575 290.71755 290.72595 290.73040 290.73338 290.73494 290.73987 290.74996 290.75422 290.76770 290.77676 290.78407 290.842001020 .644921020 .700191020 .766471020 .77779 1-A. 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 C C C C C C C C O C C O C H H O H H H C H H O H H H H C H H H Sn Br Br Br Br -0.098334 -0.146098 0.192530 -0.139373 -0.138085 -0.104509 -0.156818 -0.174453 -0.227898 0.240357 -0.233625 -0.394003 0.585711 0.152566 0.158158 -0.378478 0.174303 0.224723 0.201928 -0.323945 0.231762 0.251087 -0.591816 0.184662 0.175160 0.175064 0.225631 -0.229120 0.167994 0.153316 0.156217 1.245359 -0.442838 -0.360632 -0.384799 -0.371705 -0.00000 -18.1688 8.4155 1.6003 20.0869 -182.1653 -172.5946 -179.5633 -21.8266 5.1522 -10.5153 -4.0575 5.5131 -1.4555 -21.8266 5.1522 -10.5153 121.2606 22.9790 -17.1686 -8.7540 93.5944 -11.9681 9.9636 11.4034 10.2425 39.5450 -8237.1169 -4105.3212 -2147.3236 -359.0568 130.3818 -179.6739 -194.3970 26.6509 -32.6388 -1894.5681 -1534.8049 -954.5271 -155.5536 10.5310 -25.6337 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 0 658.4627 AuxInfo=1/1/N:20,28,1,2,11,10,4,7,6,5,3,13,8,12,23,16,9;33;34;35;36;32/E:(14,15);;;;;/CRV:3.3,4.3,6.3,7.3,9.3,10.3,11.3,12.3,14.1,15-1;;;;;/rA:36C3C3C3C3C3C3CCOC3CO1C3HHOHHHCHHOHHHHCHHHSn5BrBrBrBr/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s6s10;;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s11;s13;s20;s20;s20;s11;s16;s28;s28;s28;s23;s32;s32;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.379941 0.000000 2.400997 1.397818 0.000000 2.764755 2.409697 1.392265 0.000000 2.403349 2.792223 2.424180 1.398022 0.000000 1.399774 2.426260 2.804005 2.417465 1.393850 0.000000 3.806310 4.299770 3.786406 2.493792 1.508397 2.537569 0.000000 4.444452 5.177916 4.869748 3.688002 2.572481 3.107265 1.530807 0.000000 4.580460 5.612805 5.624184 4.600360 3.261754 3.238240 2.478807 1.458347 0.000000 3.817025 5.027169 5.345808 4.587952 3.213072 2.647280 3.016964 2.342007 1.272213 0.000000 2.470995 3.764726 4.306999 3.835153 2.571113 1.506293 3.051492 3.049722 2.486243 1.470783 0.000000 3.959868 4.863362 5.033009 4.367367 3.349826 3.065396 3.368730 2.390969 2.478492 2.239594 2.763094 0.000000 4.178803 4.865715 4.691523 3.772267 2.856586 3.112215 2.546975 1.548279 2.335386 2.640693 3.177952 1.223778 0.000000 1.085092 2.131916 3.382038 3.849766 3.385066 2.148753 4.682116 5.131118 5.008636 4.025327 2.630191 4.296442 4.780033 0.000000 2.153403 1.083290 2.142891 3.385409 3.875415 3.413527 5.382721 6.233181 6.622318 5.945725 4.624388 5.718270 5.821340 2.475306 0.000000 3.602768 2.334013 1.351276 2.426279 3.687183 4.153021 4.920041 6.043908 6.911117 6.684528 5.653364 6.216142 5.812231 4.464224 2.532087 0.000000 3.847015 3.398200 2.157347 1.082501 2.138416 3.387898 2.654228 3.895683 5.019889 5.251168 4.705102 4.935214 4.114577 4.931952 4.287689 2.715356 0.000000 4.218361 4.800788 4.373828 3.149994 2.158770 2.941853 1.095735 2.125482 2.560180 3.133563 3.188531 4.108287 3.430497 5.010547 5.865157 5.506501 3.304178 0.000000 4.533042 4.749686 3.931627 2.541182 2.132549 3.412370 1.090534 2.121445 3.350177 4.040514 4.111297 4.045692 3.005656 5.501038 5.805915 4.847938 2.238077 1.755401 0.000000 5.928394 6.564525 6.074257 4.780330 3.872993 4.594173 2.533888 1.513357 2.365920 3.554030 4.493347 3.495785 2.545069 6.642858 7.627638 7.127215 4.687439 2.881912 2.573402 0.000000 4.571300 5.866725 6.326096 5.648529 4.280880 3.565143 4.076285 3.262233 1.964635 1.090259 2.169662 2.801228 3.449890 4.555470 6.706196 7.668934 6.338056 4.092381 5.085577 4.258738 0.000000 2.995436 4.251140 4.806979 4.337217 3.100425 2.164158 3.438127 3.629157 2.858085 1.976523 1.110184 3.783985 4.104660 3.055054 5.065323 6.131217 5.171872 3.209518 4.512192 4.948991 2.425314 0.000000 4.754284 5.121785 4.688004 3.781324 3.299766 3.867016 3.035606 2.360735 3.493586 3.903025 4.283564 2.247955 1.275453 5.473244 6.027935 5.591186 3.874559 4.064035 3.057386 2.893041 4.723072 5.223446 0.000000 6.226893 6.658444 5.981665 4.674807 4.055904 4.987935 2.808965 2.130131 3.314486 4.401043 5.167825 3.912452 2.779198 7.039515 7.700949 6.884252 4.378280 3.362552 2.436626 1.089339 5.185126 5.715524 2.619407 0.000000 6.354006 6.995318 6.469281 5.124729 4.212681 4.979764 2.728590 2.144715 2.675318 3.920028 4.827724 4.370293 3.487529 7.078066 8.076768 7.516610 4.968569 2.664835 2.732089 1.091507 4.581645 5.051633 3.904165 1.778145 0.000000 6.532661 7.279101 6.909516 5.681777 4.698354 5.213673 3.476569 2.152225 2.542765 3.695803 4.873612 3.497896 2.780443 7.133972 8.317349 7.994841 5.664933 3.805436 3.628672 1.090944 4.163244 5.368698 3.195394 1.775685 1.782859 0.000000 2.563191 3.931525 4.750341 4.539257 3.418549 2.143181 4.067043 3.915866 3.265785 2.049794 1.092538 2.949842 3.701861 2.288232 4.605964 6.049109 5.491337 4.277872 5.095478 5.348512 2.311695 1.735008 4.788453 6.012358 5.776120 5.590409 0.000000 4.772006 3.635303 2.372968 2.801165 4.198396 5.022376 5.106879 6.276423 7.349924 7.356838 6.516845 6.787023 6.152178 5.726439 3.948221 1.420049 2.503174 5.711260 4.726869 7.110352 8.403394 6.996392 5.705766 6.682254 7.452408 8.037466 7.056016 0.000000 5.596998 4.344737 3.246613 3.865563 5.258471 6.000073 6.194690 7.349837 8.424383 8.395389 7.504351 7.759641 7.160127 6.474026 4.419603 2.012345 3.582364 6.786310 5.794185 8.165280 9.428574 7.978045 6.652085 7.693091 8.514373 9.082869 7.979043 1.087836 0.000000 5.029880 4.025020 2.709414 2.791384 4.131643 5.098692 4.852932 6.172105 7.233535 7.344147 6.547816 7.044907 6.318484 6.030123 4.467037 2.082572 2.282952 5.290884 4.396040 6.911850 8.410950 6.888495 5.957294 6.509634 7.098611 7.912240 7.214929 1.093955 1.780460 0.000000 4.960521 3.972993 2.683037 2.781612 4.102245 5.036034 4.847808 5.842710 7.038395 7.146922 6.480653 6.310121 5.590755 5.946720 4.410149 2.080326 2.311666 5.602246 4.355415 6.561341 8.199651 7.086772 4.963114 6.020277 7.004798 7.438298 7.031720 1.093983 1.781152 1.789423 0.000000 5.587091 5.732732 5.442665 5.004375 4.870980 5.163486 5.046565 4.456828 5.370943 5.473373 5.662699 3.322870 3.052792 6.137559 6.366157 6.058373 5.154775 6.112486 5.032791 4.962672 6.121457 6.733486 2.163726 4.578010 6.014523 5.035241 5.818580 6.217948 6.942311 6.794600 5.356665 0.000000 7.369151 7.321745 7.176527 7.108712 7.190049 7.304400 7.577367 7.026838 7.824151 7.754151 7.819651 5.537690 5.561805 7.729237 7.643911 7.481765 7.278382 8.650826 7.543150 7.508060 8.256568 8.925346 4.757757 7.076157 8.574228 7.463613 7.722698 7.658416 8.101558 8.462847 6.792841 2.594210 0.000000 3.668402 3.621351 3.711670 3.869603 3.946685 3.836223 4.853983 4.804629 5.505077 5.130978 4.656657 3.421399 3.533080 4.114525 4.038540 4.322339 4.429922 5.845289 5.101503 5.902137 5.843611 5.701768 3.232227 5.749481 6.795584 6.240606 4.605376 4.967806 5.627882 5.707876 4.442861 2.515516 3.736123 0.000000 6.996293 7.545896 7.459935 6.828766 6.240560 6.313509 6.012531 4.830505 5.285497 5.483598 6.208432 3.446866 3.540807 7.339557 8.251120 8.303313 7.038743 6.900494 6.183403 4.969926 5.748460 7.217312 3.225117 4.865709 6.040354 4.489465 6.254444 8.538844 9.352065 8.981691 7.712784 2.528645 3.715533 4.529159 0.000000 6.963246 6.761895 5.961857 5.347967 5.637112 6.452468 5.535885 5.285654 6.578336 7.038091 7.235965 5.221554 4.419547 7.766725 7.428242 6.215339 4.977964 6.576630 5.008942 5.299382 7.857743 8.181530 3.146602 4.453895 6.190553 5.590386 7.672354 5.790518 6.390006 6.249432 4.724440 2.518960 3.782996 4.250355 4.269912 0.000000 C13H14Br4O4Sn C1 1 C1 1 C1 1 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 0 658.4627 AuxInfo=1/1/N:20,28,1,2,11,10,4,7,6,5,3,13,8,12,23,16,9;33;34;35;36;32/E:(14,15);;;;;/CRV:3.3,4.3,6.3,7.3,9.3,10.3,11.3,12.3,14.1,15-1;;;;;/rA:36C3C3C3C3C3C3CCOC3CO1C3HHOHHHCHHOHHHHCHHHSn5BrBrBrBr/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s6s10;;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s11;s13;s20;s20;s20;s11;s16;s28;s28;s28;s23;s32;s32;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1667827 0.1017123 0.0853827 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 50. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 581 579 580 581 581 MxSgAt= 36 MxSgA2= 36. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 50. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 581 580 581 581 581 MxSgAt= 36 MxSgA2= 36. 1 Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Direct CPHF calculation. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Defaulting to unpruned grid for atomic number 50. 10813 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 15435038720 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 108 IRICut= 270 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 105 vectors produced by pass 0 Test12= 5.90D-14 1.00D-09 XBig12= 1.09D-01 8.98D-02. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 5.90D-14 1.00D-09 XBig12= 1.97D-02 2.42D-02. 105 vectors produced by pass 2 Test12= 5.90D-14 1.00D-09 XBig12= 6.54D-04 2.64D-03. 105 vectors produced by pass 3 Test12= 5.90D-14 1.00D-09 XBig12= 7.59D-06 3.04D-04. 105 vectors produced by pass 4 Test12= 5.90D-14 1.00D-09 XBig12= 4.69D-08 2.86D-05. 105 vectors produced by pass 5 Test12= 5.90D-14 1.00D-09 XBig12= 2.06D-10 1.61D-06. 84 vectors produced by pass 6 Test12= 5.90D-14 1.00D-09 XBig12= 7.80D-13 8.29D-08. 25 vectors produced by pass 7 Test12= 5.90D-14 1.00D-09 XBig12= 2.68D-15 6.49D-09. 1 vectors produced by pass 8 Test12= 5.90D-14 1.00D-09 XBig12= 2.34D-16 1.02D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 740 with 111 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 275.299 6.332 343.345 16.064 -5.767 329.631 -7.14813960e+00 3.31090527e+00 6.29621926e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 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 6 6 6 6 6 6 6 6 8 6 6 8 6 1 1 8 1 1 1 6 1 1 8 1 1 1 1 6 1 1 1 50 35 35 35 35 -0.000031718 0.000138846 -0.000027388 -0.000068560 -0.000107946 -0.000030370 0.000032961 -0.000238365 0.000105816 -0.000058712 0.000171892 -0.000022940 0.000020046 -0.000103469 0.000190080 0.000052559 0.000019433 -0.000147214 0.000024355 0.000080505 0.000009490 0.000066082 0.000067390 -0.000191309 -0.000391098 0.000201522 0.000231821 0.001052953 -0.000339224 0.000064475 -0.000326127 0.000107201 -0.000058885 -0.000759961 0.000581382 -0.000860411 0.001496693 -0.001296591 0.001129744 -0.000046427 0.000025902 -0.000017620 -0.000046450 -0.000040593 0.000006605 -0.000172354 0.000091015 0.000004421 0.000019574 -0.000003688 -0.000027220 -0.000047734 -0.000042046 0.000001412 0.000004484 -0.000020427 -0.000028301 -0.000126213 -0.000020959 0.000058245 -0.000014919 -0.000014281 0.000009522 -0.000021269 -0.000111155 -0.000029063 -0.001894644 0.001384521 0.000093768 0.000021337 -0.000007990 -0.000067192 0.000008546 0.000035502 0.000054230 -0.000005327 -0.000032809 -0.000012869 0.000035306 -0.000013315 0.000036620 0.000040543 0.000028496 -0.000079393 -0.000004053 -0.000009051 -0.000018055 0.000000493 -0.000004804 0.000022231 -0.000009822 0.000001486 0.000005519 0.006447377 -0.004593037 -0.001853975 -0.006287852 0.003675241 0.003452053 0.005853684 0.004826600 0.004703868 -0.003567116 -0.007611386 0.000995329 -0.001296637 0.003174202 -0.007703049 0.007703049 0.001845497 (Enter /home/kwy/g16/l716.exe) Closed 1 1 1 -11104.8454711493 -11104.8454751859 -0.000004036592 -11104.8454753701 -0.000000184165 -11104.8454753794 -0.000000009348 -11104.8454753838 -0.000000004418 -11104.8454753840 -0.000000000191 -11104.8454753841 -0.000000000069 -11104.8454754 7 1.108784043230e+04 -3.469697105194e+04 8.407419327341e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15435038720 LenX= 15434296085 LenY= 15433931873 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /home/kwy/g16/l716.exe) PT20816S 2021-12-14T14:45:16.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 16 20 23 28 32 33 34 35 36 C C C C C C C C O C C O C O C O C Sn Br Br Br Br 0.054233 0.012060 0.192530 0.034930 -0.138085 -0.104509 0.269833 -0.174453 -0.227898 0.472119 0.243093 -0.394003 0.585711 -0.378478 0.210942 -0.591816 0.248407 1.245359 -0.442838 -0.360632 -0.384799 -0.371705 -0.00000 -485.31852 -485.31847 -485.31735 -485.29975 -63.31116 -63.31110 -63.30983 -63.29239 -57.13808 -57.13803 -57.13680 -57.13629 -57.13622 -57.13610 -57.13603 -57.13495 -57.13473 -57.11922 -57.11750 -57.11746 -19.73371 -19.65053 -19.64750 -19.63590 -10.71361 -10.68908 -10.64814 -10.60748 -10.58256 -10.57969 -10.56520 -10.56386 -10.56086 -10.54901 -10.54299 -10.54271 -10.53984 -8.99797 -8.99792 -8.99658 -8.97912 -6.82433 -6.82430 -6.82310 -6.81677 -6.81666 -6.81605 -6.81599 -6.81526 -6.81449 -6.80506 -6.79787 -6.79773 -2.85574 -2.85570 -2.85449 -2.85350 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0.31580 0.32077 0.32846 0.33274 0.33659 0.34283 0.35012 0.35745 0.36064 0.36786 0.37792 0.37910 0.38278 0.38724 0.39387 0.39616 0.40696 0.41007 0.42446 0.43008 0.43529 0.43827 0.44657 0.45211 0.46055 0.46637 0.46769 0.47967 0.48335 0.49450 0.50246 0.50657 0.51034 0.51383 0.51824 0.52208 0.53382 0.54510 0.55659 0.56369 0.56890 0.57212 0.58308 0.58571 0.59232 0.60209 0.60577 0.61241 0.61534 0.62301 0.62624 0.62844 0.63275 0.63631 0.63842 0.64548 0.64850 0.65664 0.65844 0.66186 0.66786 0.67190 0.67821 0.67986 0.68069 0.68729 0.68791 0.69258 0.69406 0.69816 0.70005 0.70055 0.70786 0.71056 0.72300 0.72617 0.72921 0.73046 0.75442 0.76281 0.77034 0.78084 0.78581 0.79117 0.79727 0.80362 0.81711 0.82946 0.84383 0.85157 0.85967 0.86126 0.86863 0.87945 0.88698 0.89579 0.90243 0.90674 0.92306 0.94115 0.94809 0.95961 0.97207 0.97956 0.99446 1.01386 1.02309 1.02720 1.03691 1.05008 1.06748 1.07897 1.10374 1.11381 1.12244 1.13326 1.14724 1.15701 1.16183 1.18081 1.20094 1.22100 1.25633 1.26728 1.27782 1.28837 1.30235 1.32789 1.34110 1.36299 1.38019 1.40869 1.41502 1.42228 1.43333 1.44297 1.45316 1.46905 1.47692 1.48650 1.50159 1.50449 1.51383 1.52039 1.52780 1.54127 1.54997 1.56599 1.56655 1.57908 1.59418 1.60653 1.60968 1.62004 1.62740 1.62932 1.64130 1.64580 1.64999 1.65850 1.66619 1.67165 1.69218 1.71050 1.72199 1.73183 1.74237 1.74555 1.75279 1.76709 1.77735 1.78872 1.79236 1.80679 1.82391 1.83556 1.85807 1.87634 1.88616 1.89196 1.91211 1.92647 1.93200 1.93461 1.94129 1.94450 1.95299 1.95747 1.95976 1.96878 1.96926 1.97338 1.98107 1.98680 1.99048 1.99502 1.99683 2.00013 2.01134 2.01573 2.02014 2.02893 2.04118 2.05866 2.07655 2.08007 2.09682 2.11084 2.11392 2.12536 2.13687 2.15079 2.17235 2.18498 2.20868 2.23867 2.25174 2.28041 2.30486 2.33949 2.34220 2.36351 2.39447 2.40416 2.40854 2.44282 2.45033 2.45273 2.46522 2.49455 2.50552 2.52437 2.54155 2.54928 2.57117 2.57707 2.58466 2.58724 2.58996 2.61387 2.61672 2.62598 2.63956 2.65469 2.66213 2.68773 2.69660 2.70196 2.71277 2.74207 2.74819 2.77650 2.79213 2.81361 2.82333 2.82853 2.87166 2.88082 2.88606 2.90580 2.91388 2.93231 2.93658 2.95408 2.97229 2.98773 3.00105 3.03581 3.06202 3.07356 3.07857 3.09601 3.11887 3.13206 3.15077 3.17561 3.22482 3.24345 3.26304 3.29217 3.30300 3.31431 3.32240 3.36543 3.39794 3.41554 3.42722 3.44768 3.45929 3.48961 3.50795 3.59854 3.61440 3.65791 3.68368 3.71938 3.78279 3.80518 3.81726 3.83609 3.84705 3.85869 3.88436 3.95734 3.97101 4.06169 4.09735 4.12105 4.12348 4.15725 4.17912 4.22938 4.28630 4.29098 4.29281 4.29596 4.29813 4.30300 4.30529 4.30615 4.31120 4.31364 4.31683 4.32163 4.32843 4.34481 4.35352 4.36002 4.36283 4.37935 4.39280 4.39860 4.40685 4.41243 4.50907 4.87506 5.02833 5.03823 5.07588 5.11333 5.14897 5.28077 5.31453 5.40769 5.56139 5.83001 5.87309 5.88595 6.56485 6.63715 6.68987 6.71399 7.55874 7.56992 7.57263 7.58108 7.58328 7.58648 7.60031 7.60391 7.60808 7.62124 7.62705 7.68626 13.98679 23.59588 23.77232 23.82889 23.90082 23.94769 23.96068 23.98298 23.98692 24.00810 24.02134 24.13608 24.18395 24.25832 48.15524 48.20702 48.24776 48.26804 49.97477 50.01659 50.04281 50.11315 290.72028 290.72440 290.72986 290.73475 290.73544 290.74071 290.75281 290.75561 290.76946 290.78004 290.78964 290.845461020 .651041020 .718731020 .770201020 .79174 1-A. 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 C C C C C C C C O C C O C H H O H H H C H H O H H H H C H H H Sn Br Br Br Br -0.100018 -0.145761 0.191596 -0.140410 -0.133520 -0.102154 -0.161132 -0.172479 -0.224949 0.246678 -0.240473 -0.399456 0.579460 0.152388 0.157906 -0.378638 0.174099 0.223432 0.201139 -0.325260 0.231184 0.251192 -0.592726 0.183970 0.173569 0.174284 0.226662 -0.228878 0.167879 0.153240 0.156000 1.236514 -0.443873 -0.351236 -0.374238 -0.365988 -0.00000 -7.10792066e+00 3.13694053e+00 6.46536264e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -18.0665 7.9733 1.6433 19.8160 -179.2902 -172.2522 -179.5227 -22.2423 5.4494 -10.1563 -2.2685 4.7695 -2.5010 -22.2423 5.4494 -10.1563 116.3372 23.3198 -17.2813 -6.6682 100.7080 -16.6061 13.3235 9.8126 11.3721 39.6943 -8113.3611 -4068.3705 -2118.7214 -389.0762 145.0360 -184.5593 -199.3466 26.8268 -31.4974 -1870.7417 -1518.7704 -950.8883 -157.3689 11.3401 -26.8010 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -11104.8454754 9.97E-9 3.559E-6 -2.4095022,4.0806261,-1.6711239,-16.3373274,4.0492231,-7.7717509 C01 [X(C13H14Br4O4Sn1)] -7.0443654 3.2896202 0.5798764 -0.000002850 0.000001290 0.000000048 -0.000000673 0.000002090 -0.000002327 0.000002175 0.000000696 -0.000003693 -0.000001019 -0.000001022 -0.000000575 0.000001376 0.000000110 0.000000092 -0.000002417 0.000002597 0.000002301 -0.000000409 0.000002809 0.000003590 -0.000000189 -0.000001737 0.000002510 0.000005508 0.000002472 0.000012355 0.000000535 0.000001941 0.000000132 -0.000003069 -0.000000311 -0.000003234 -0.000004990 0.000002847 -0.000004151 0.000005377 0.000002595 0.000010294 -0.000001909 0.000004800 0.000000858 -0.000001167 0.000003328 -0.000003292 -0.000001124 -0.000000990 -0.000004043 0.000001653 -0.000003020 -0.000001834 0.000000544 -0.000002418 0.000003642 0.000002013 -0.000004086 0.000000661 0.000000654 -0.000004757 0.000004622 -0.000005033 0.000003063 0.000006598 -0.000001710 0.000000921 0.000004017 -0.000008133 -0.000001457 -0.000001841 0.000002391 -0.000003656 0.000002089 0.000001499 -0.000004288 0.000005159 0.000000618 -0.000002163 0.000004505 -0.000001507 0.000004363 0.000003323 0.000003387 -0.000002366 -0.000005772 0.000002008 -0.000002530 -0.000007247 0.000002079 -0.000003294 -0.000004017 0.000001113 -0.000002602 -0.000005525 0.000006931 0.000002271 -0.000005285 0.000000174 0.000003480 -0.000006634 -0.000004101 -0.000001654 -0.000003671 -0.000001109 0.000001223 0.000002566 0.000001375 -0.000000544 -0.000006219 658.4627 AuxInfo=1/1/N:20,28,1,2,11,10,4,7,6,5,3,13,8,12,23,16,9;33;34;35;36;32/E:(14,15);;;;;/CRV:3.3,4.3,6.3,7.3,9.3,10.3,11.3,12.3,14.1,15-1;;;;;/rA:36C3C3C3C3C3C3CCOC3CO1C3HHOHHHCHHOHHHHCHHHSn5BrBrBrBr/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s6s10;;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s11;s13;s20;s20;s20;s11;s16;s28;s28;s28;s23;s32;s32;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-LOCALHOST KWY Title Card Required ES64L-G16RevA.03 102 C1[X(C13H14Br4O4Sn)] RM062X GenECP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/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 0 658.4627 AuxInfo=1/1/N:20,28,1,2,11,10,4,7,6,5,3,13,8,12,23,16,9;33;34;35;36;32/E:(14,15);;;;;/CRV:3.3,4.3,6.3,7.3,9.3,10.3,11.3,12.3,14.1,15-1;;;;;/rA:36C3C3C3C3C3C3CCOC3CO1C3HHOHHHCHHOHHHHCHHHSn5BrBrBrBr/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s6s10;;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s11;s13;s20;s20;s20;s11;s16;s28;s28;s28;s23;s32;s32;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Title Card Required Redundant internal coordinates found in file. (old form). 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 12 12 12 12 12 12 12 12 16 12 12 16 12 1 1 16 1 1 1 12 1 1 16 1 1 1 1 12 1 1 1 118 79 79 79 79 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 12.0000000 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 117.9018000 78.9183361 78.9183361 78.9183361 78.9183361 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 0 1 1 0 1 1 1 1 0 1 1 1 0 3 3 3 3 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 5.6000000 3.6000000 3.6000000 5.6000000 3.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5500.0000000 24.5000000 24.5000000 24.5000000 24.5000000 (Enter /home/kwy/g16/l101.exe) Structure from the checkpoint file: "SnBr4_TS3.chk" 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 1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 10 10 11 11 12 13 16 20 20 20 23 28 28 28 32 32 32 32 2 6 14 3 15 4 16 5 17 6 7 11 8 18 19 9 13 20 10 11 21 22 27 13 23 28 24 25 26 32 29 30 31 33 34 35 36 1.3799 1.3998 1.0851 1.3978 1.0833 1.3923 1.3513 1.398 1.0825 1.3939 1.5084 1.5063 1.5308 1.0957 1.0905 1.4583 1.5483 1.5134 1.2722 1.4708 1.0903 1.1102 1.0925 1.2238 1.2755 1.42 1.0893 1.0915 1.0909 2.1637 1.0878 1.094 1.094 2.5942 2.5155 2.5286 2.519 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 5 8 8 18 7 7 7 9 9 13 8 9 9 11 6 6 6 10 10 22 8 8 12 3 8 8 8 24 24 25 13 16 16 16 29 29 30 23 23 23 33 33 33 34 34 35 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 10 10 10 11 11 11 11 11 11 13 13 13 16 20 20 20 20 20 20 23 28 28 28 28 28 28 32 32 32 32 32 32 32 32 32 6 14 14 3 15 15 4 16 16 5 17 17 6 7 7 5 11 11 8 18 19 18 19 19 9 13 20 13 20 20 10 11 21 21 10 22 27 22 27 27 12 23 23 28 24 25 26 25 26 26 32 29 30 31 30 31 31 34 35 36 34 35 36 35 36 36 121.5803 119.2526 119.1642 119.6191 121.4382 118.9207 119.4611 116.1985 124.3391 120.637 120.8112 118.55 119.9697 118.1425 121.8858 118.7 116.4384 124.84 115.6495 110.9957 109.2239 106.8722 106.8516 106.8197 112.0244 111.6201 112.6858 101.8857 105.513 112.4554 117.9589 129.8836 112.2991 115.004 125.547 110.699 110.0918 99.0012 105.2406 103.9329 118.7367 113.0934 128.162 117.7766 108.7633 109.7831 110.4127 109.2432 109.0618 109.5527 123.0611 105.9616 111.2056 111.019 109.3832 109.444 109.742 87.0394 86.4667 84.0722 93.9579 92.9763 95.4266 127.767 115.1832 115.5429 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A67 A68 23 23 32 32 33 33 34 34 -1 -2 180.9973 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.0756 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 6 6 14 14 2 2 14 14 1 1 15 15 2 2 16 16 2 4 3 3 17 17 4 4 7 7 4 4 4 6 6 6 1 1 1 5 5 5 5 5 5 18 18 18 19 19 19 7 13 20 7 7 9 9 20 20 7 7 7 9 9 9 13 13 13 8 8 9 9 9 21 21 21 8 12 3 3 3 13 13 13 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 10 10 13 13 16 16 16 23 23 23 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 16 16 5 5 5 5 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 13 13 13 13 13 13 20 20 20 20 20 20 20 20 20 10 10 11 11 11 11 11 11 23 23 28 28 28 32 32 32 3 15 3 15 5 11 5 11 4 16 4 16 5 17 5 17 28 28 6 7 6 7 1 11 1 11 8 18 19 8 18 19 10 22 27 10 22 27 9 13 20 9 13 20 9 13 20 10 10 10 12 23 12 23 12 23 24 25 26 24 25 26 24 25 26 11 21 6 22 27 6 22 27 32 32 29 30 31 34 35 36 -0.9717 -179.2464 178.4027 0.1279 -0.6079 -178.999 -179.9828 1.6261 1.3008 -178.2974 179.619 0.0208 -0.0625 -179.5746 179.5009 -0.0112 176.5671 -3.0092 -1.5292 178.9791 177.9937 -1.498 1.8447 -179.9106 -178.6832 -0.4384 129.5431 -108.5092 9.0113 -49.9384 72.0093 -170.4701 -152.4186 89.1867 -25.1621 29.3009 -89.0938 156.5573 82.2799 -31.2553 -158.917 -41.8437 -155.3788 76.9594 -155.9111 90.5537 -37.108 -70.1029 49.3234 166.9373 106.7067 -72.3514 -13.005 167.937 -125.5078 55.4342 65.8665 -53.6122 -174.4997 -171.5967 68.9246 -51.9629 -61.3536 179.1676 58.2801 45.5337 -154.7371 -34.6338 88.9405 -163.852 166.0799 -70.3458 36.8617 178.6323 -0.3173 -178.2826 62.9512 -59.5438 -63.1985 64.9448 -178.9039 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. saddle point 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. -0.03500 0.00211 0.00288 0.00504 0.00516 0.00809 0.01433 0.01545 0.01625 0.01777 0.01808 0.01914 0.01976 0.02149 0.02225 0.02448 0.02831 0.03127 0.03368 0.03444 0.03802 0.04143 0.04249 0.04348 0.04445 0.04475 0.04687 0.06006 0.06251 0.06458 0.06751 0.07344 0.07503 0.07892 0.08281 0.08583 0.08629 0.08673 0.09167 0.09273 0.10662 0.10879 0.11741 0.12276 0.12319 0.12516 0.12643 0.12825 0.13273 0.13473 0.14004 0.14437 0.14630 0.15836 0.17237 0.17508 0.18171 0.18666 0.18816 0.18907 0.19356 0.19510 0.20195 0.20611 0.21017 0.21238 0.22367 0.24145 0.26917 0.27146 0.28326 0.29589 0.30912 0.31741 0.32365 0.33153 0.33606 0.33714 0.33782 0.34684 0.34694 0.34884 0.35023 0.35076 0.35430 0.35529 0.35871 0.36234 0.36634 0.37403 0.37998 0.39952 0.40979 0.43084 0.46963 0.47651 0.50696 0.51607 0.58667 0.59456 0.63174 0.83343 D66 D68 D69 D50 D49 1 0.44819 -0.33925 -0.27023 -0.25188 -0.24964 D70 D48 A31 D67 A41 Angle between quadratic step and forces= 61.18 degrees. 1 2 0.00022079 0.00000004 0.00000003 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 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 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 2.60771 2.64519 2.05053 2.64149 2.04712 2.63100 2.55354 2.64188 2.04563 2.63400 2.85046 2.84648 2.89281 2.07064 2.06081 2.75588 2.92582 2.85983 2.40413 2.77938 2.06029 2.09794 2.06460 2.31260 2.41026 2.68350 2.05855 2.06265 2.06158 4.08885 2.05571 2.06727 2.06733 4.90235 4.75364 4.77845 4.76014 2.12198 2.08135 2.07981 2.08775 2.11950 2.07556 2.08499 2.02805 2.17013 2.10551 2.10855 2.06909 2.09387 2.06197 2.12731 2.07171 2.03223 2.17887 2.01846 1.93724 1.90632 1.86527 1.86491 1.86436 1.95519 1.94814 1.96674 1.77824 1.84155 1.96272 2.05877 2.26690 1.95999 2.00720 2.19121 1.93206 1.92146 1.72790 1.83679 1.81397 2.07235 1.97385 2.23685 2.05559 1.89828 1.91608 1.92707 1.90665 1.90349 1.91206 2.14782 1.84938 1.94090 1.93765 1.90910 1.91016 1.91536 1.51912 1.50913 1.46734 1.63987 1.62274 1.66551 2.22995 2.01033 2.01660 3.15900 3.14291 -0.01696 -3.12844 3.11371 0.00223 -0.01061 -3.12412 -3.14129 0.02838 0.02270 -3.11188 3.13494 0.00036 -0.00109 -3.13417 3.13288 -0.00020 3.08168 -0.05252 -0.02669 3.12377 3.10658 -0.02615 0.03220 -3.14003 -3.11861 -0.00765 2.26095 -1.89384 0.15728 -0.87159 1.25680 -2.97527 -2.66021 1.55660 -0.43916 0.51140 -1.55498 2.73244 1.43606 -0.54551 -2.77362 -0.73031 -2.71187 1.34320 -2.72116 1.58046 -0.64766 -1.22353 0.86086 2.91361 1.86238 -1.26277 -0.22698 2.93105 -2.19052 0.96751 1.14959 -0.93571 -3.04560 -2.99493 1.20296 -0.90692 -1.07082 3.12707 1.01718 0.79471 -2.70067 -0.60447 1.55231 -2.85976 2.89864 -1.22777 0.64336 3.11772 -0.00554 -3.11162 1.09871 -1.03924 -1.10302 1.13350 -3.12246 -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 -0.00000 -0.00000 0.00001 0.00001 -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 -0.00000 -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 0.00000 -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 -0.00000 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 -0.00000 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 0.00000 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 0.00000 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 0.00000 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 -0.00000 -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 0.00000 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 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 0.00000 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 0.00000 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 0.00000 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 0.00000 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 0.00000 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 0.00000 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 0.00000 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 0.00000 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 0.00000 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 0.00000 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 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00002 0.00002 -0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00000 0.00000 0.00005 0.00000 0.00000 -0.00000 -0.00003 0.00008 0.00002 -0.00004 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00004 -0.00001 -0.00003 -0.00000 0.00000 -0.00000 0.00004 -0.00003 -0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00009 -0.00006 0.00007 0.00001 -0.00001 0.00010 0.00033 -0.00013 -0.00022 -0.00008 -0.00015 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00006 -0.00000 -0.00004 0.00002 0.00000 0.00001 -0.00000 -0.00003 -0.00001 -0.00001 0.00001 -0.00016 -0.00018 0.00001 0.00002 -0.00001 -0.00000 0.00001 0.00005 0.00001 0.00005 0.00000 0.00001 0.00002 0.00001 0.00002 0.00002 -0.00013 -0.00019 -0.00018 -0.00017 -0.00023 -0.00022 0.00003 0.00003 0.00005 0.00002 0.00002 0.00004 0.00001 0.00001 0.00003 -0.00003 -0.00003 -0.00004 0.00003 0.00006 0.00004 0.00007 0.00002 0.00005 0.00010 0.00010 0.00009 0.00010 0.00009 0.00009 0.00011 0.00010 0.00010 -0.00007 -0.00007 0.00019 0.00023 0.00023 0.00019 0.00023 0.00023 0.00026 0.00030 0.00012 0.00012 0.00012 -0.00042 -0.00007 -0.00029 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00002 0.00002 -0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00000 0.00000 0.00005 0.00000 0.00000 -0.00000 -0.00003 0.00008 0.00002 -0.00004 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00004 -0.00001 -0.00003 -0.00000 0.00000 -0.00000 0.00004 -0.00003 -0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00009 -0.00006 0.00007 0.00001 -0.00001 0.00010 0.00033 -0.00013 -0.00022 -0.00008 -0.00015 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00006 -0.00000 -0.00004 0.00002 0.00000 0.00001 -0.00000 -0.00003 -0.00001 -0.00001 0.00001 -0.00016 -0.00018 0.00001 0.00002 -0.00001 -0.00000 0.00001 0.00005 0.00001 0.00005 0.00000 0.00001 0.00002 0.00001 0.00002 0.00002 -0.00013 -0.00019 -0.00018 -0.00017 -0.00023 -0.00022 0.00003 0.00003 0.00005 0.00002 0.00002 0.00004 0.00001 0.00001 0.00003 -0.00003 -0.00003 -0.00004 0.00003 0.00006 0.00004 0.00007 0.00002 0.00005 0.00010 0.00010 0.00009 0.00010 0.00009 0.00009 0.00011 0.00010 0.00010 -0.00007 -0.00007 0.00019 0.00023 0.00023 0.00019 0.00023 0.00023 0.00026 0.00030 0.00012 0.00012 0.00012 -0.00042 -0.00007 -0.00029 2.60771 2.64519 2.05053 2.64149 2.04712 2.63100 2.55354 2.64188 2.04563 2.63400 2.85046 2.84649 2.89280 2.07064 2.06081 2.75587 2.92581 2.85983 2.40415 2.77939 2.06029 2.09794 2.06460 2.31262 2.41024 2.68350 2.05855 2.06265 2.06159 4.08890 2.05571 2.06728 2.06733 4.90231 4.75371 4.77846 4.76010 2.12198 2.08135 2.07980 2.08774 2.11950 2.07556 2.08499 2.02805 2.17013 2.10552 2.10855 2.06909 2.09386 2.06196 2.12732 2.07170 2.03222 2.17889 2.01846 1.93725 1.90630 1.86528 1.86491 1.86436 1.95518 1.94814 1.96674 1.77824 1.84157 1.96270 2.05876 2.26694 1.95998 2.00717 2.19120 1.93207 1.92146 1.72794 1.83676 1.81397 2.07234 1.97387 2.23684 2.05559 1.89827 1.91609 1.92707 1.90666 1.90348 1.91206 2.14774 1.84938 1.94091 1.93765 1.90910 1.91016 1.91536 1.51903 1.50907 1.46741 1.63988 1.62273 1.66561 2.23029 2.01019 2.01638 3.15892 3.14277 -0.01695 -3.12843 3.11370 0.00223 -0.01063 -3.12418 -3.14130 0.02834 0.02272 -3.11187 3.13496 0.00036 -0.00112 -3.13418 3.13287 -0.00018 3.08151 -0.05270 -0.02668 3.12379 3.10657 -0.02615 0.03221 -3.13998 -3.11860 -0.00761 2.26095 -1.89383 0.15729 -0.87158 1.25682 -2.97524 -2.66033 1.55641 -0.43935 0.51123 -1.55521 2.73222 1.43608 -0.54548 -2.77358 -0.73029 -2.71185 1.34323 -2.72116 1.58047 -0.64763 -1.22356 0.86083 2.91357 1.86241 -1.26271 -0.22694 2.93113 -2.19051 0.96756 1.14969 -0.93561 -3.04551 -2.99483 1.20306 -0.90684 -1.07072 3.12717 1.01728 0.79464 -2.70075 -0.60428 1.55254 -2.85952 2.89883 -1.22753 0.64359 3.11799 -0.00524 -3.11150 1.09882 -1.03912 -1.10345 1.13343 -3.12276 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.001312 0.000221 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.617279e-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 1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 10 10 11 11 12 13 16 20 20 20 23 28 28 28 32 32 32 32 2 6 14 3 15 4 16 5 17 6 7 11 8 18 19 9 13 20 10 11 21 22 27 13 23 28 24 25 26 32 29 30 31 33 34 35 36 1.3799 1.3998 1.0851 1.3978 1.0833 1.3923 1.3513 1.398 1.0825 1.3939 1.5084 1.5063 1.5308 1.0957 1.0905 1.4583 1.5483 1.5134 1.2722 1.4708 1.0903 1.1102 1.0925 1.2238 1.2755 1.42 1.0893 1.0915 1.0909 2.1637 1.0878 1.094 1.094 2.5942 2.5155 2.5286 2.519 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 5 8 8 18 7 7 7 9 9 13 8 9 9 11 6 6 6 10 10 22 8 8 12 3 8 8 8 24 24 25 13 16 16 16 29 29 30 23 23 23 33 33 33 34 34 35 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 10 10 10 11 11 11 11 11 11 13 13 13 16 20 20 20 20 20 20 23 28 28 28 28 28 28 32 32 32 32 32 32 32 32 32 6 14 14 3 15 15 4 16 16 5 17 17 6 7 7 5 11 11 8 18 19 18 19 19 9 13 20 13 20 20 10 11 21 21 10 22 27 22 27 27 12 23 23 28 24 25 26 25 26 26 32 29 30 31 30 31 31 34 35 36 34 35 36 35 36 36 121.5803 119.2526 119.1642 119.6191 121.4382 118.9207 119.4611 116.1985 124.3391 120.637 120.8112 118.55 119.9697 118.1425 121.8858 118.7 116.4384 124.84 115.6495 110.9957 109.2239 106.8722 106.8516 106.8197 112.0244 111.6201 112.6858 101.8857 105.513 112.4554 117.9589 129.8836 112.2991 115.004 125.547 110.699 110.0918 99.0012 105.2406 103.9329 118.7367 113.0934 128.162 117.7766 108.7633 109.7831 110.4127 109.2432 109.0618 109.5527 123.0611 105.9616 111.2056 111.019 109.3832 109.444 109.742 87.0394 86.4667 84.0722 93.9579 92.9763 95.4266 127.767 115.1832 115.5429 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A67 23 32 33 34 -1 180.9973 -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 6 6 14 14 2 2 14 14 1 1 15 15 2 2 16 16 2 4 3 3 17 17 4 4 7 7 4 4 4 6 6 6 1 1 1 5 5 5 5 5 5 18 18 18 19 19 19 7 13 20 7 7 9 9 20 20 7 7 7 9 9 9 13 13 13 8 8 9 9 9 21 21 21 8 12 3 3 3 13 13 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 10 10 13 13 16 16 16 23 23 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 16 16 5 5 5 5 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 13 13 13 13 13 13 20 20 20 20 20 20 20 20 20 10 10 11 11 11 11 11 11 23 23 28 28 28 32 32 3 15 3 15 5 11 5 11 4 16 4 16 5 17 5 17 28 28 6 7 6 7 1 11 1 11 8 18 19 8 18 19 10 22 27 10 22 27 9 13 20 9 13 20 9 13 20 10 10 10 12 23 12 23 12 23 24 25 26 24 25 26 24 25 26 11 21 6 22 27 6 22 27 32 32 29 30 31 34 35 -0.9717 -179.2464 178.4027 0.1279 -0.6079 -178.999 -179.9828 1.6261 1.3008 -178.2974 179.619 0.0208 -0.0625 -179.5746 179.5009 -0.0112 176.5671 -3.0092 -1.5292 178.9791 177.9937 -1.498 1.8447 -179.9106 -178.6832 -0.4384 129.5431 -108.5092 9.0113 -49.9384 72.0093 -170.4701 -152.4186 89.1867 -25.1621 29.3009 -89.0938 156.5573 82.2799 -31.2553 -158.917 -41.8437 -155.3788 76.9594 -155.9111 90.5537 -37.108 -70.1029 49.3234 166.9373 106.7067 -72.3514 -13.005 167.937 -125.5078 55.4342 65.8665 -53.6122 -174.4997 -171.5967 68.9246 -51.9629 -61.3536 179.1676 58.2801 45.5337 -154.7371 -34.6338 88.9405 -163.852 166.0799 -70.3458 36.8617 178.6323 -0.3173 -178.2826 62.9512 -59.5438 -63.1985 64.9448 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 0.000000 1.379941 0.000000 2.400997 1.397818 0.000000 2.764755 2.409697 1.392265 0.000000 2.403349 2.792223 2.424180 1.398022 0.000000 1.399774 2.426260 2.804005 2.417465 1.393850 0.000000 3.806310 4.299770 3.786406 2.493792 1.508397 2.537569 0.000000 4.444452 5.177916 4.869748 3.688002 2.572481 3.107265 1.530807 0.000000 4.580460 5.612805 5.624184 4.600360 3.261754 3.238240 2.478807 1.458347 0.000000 3.817025 5.027169 5.345808 4.587952 3.213072 2.647280 3.016964 2.342007 1.272213 0.000000 2.470995 3.764726 4.306999 3.835153 2.571113 1.506293 3.051492 3.049722 2.486243 1.470783 0.000000 3.959868 4.863362 5.033009 4.367367 3.349826 3.065396 3.368730 2.390969 2.478492 2.239594 2.763094 0.000000 4.178803 4.865715 4.691523 3.772267 2.856586 3.112215 2.546975 1.548279 2.335386 2.640693 3.177952 1.223778 0.000000 1.085092 2.131916 3.382038 3.849766 3.385066 2.148753 4.682116 5.131118 5.008636 4.025327 2.630191 4.296442 4.780033 0.000000 2.153403 1.083290 2.142891 3.385409 3.875415 3.413527 5.382721 6.233181 6.622318 5.945725 4.624388 5.718270 5.821340 2.475306 0.000000 3.602768 2.334013 1.351276 2.426279 3.687183 4.153021 4.920041 6.043908 6.911117 6.684528 5.653364 6.216142 5.812231 4.464224 2.532087 0.000000 3.847015 3.398200 2.157347 1.082501 2.138416 3.387898 2.654228 3.895683 5.019889 5.251168 4.705102 4.935214 4.114577 4.931952 4.287689 2.715356 0.000000 4.218361 4.800788 4.373828 3.149994 2.158770 2.941853 1.095735 2.125482 2.560180 3.133563 3.188531 4.108287 3.430497 5.010547 5.865157 5.506501 3.304178 0.000000 4.533042 4.749686 3.931627 2.541182 2.132549 3.412370 1.090534 2.121445 3.350177 4.040514 4.111297 4.045692 3.005656 5.501038 5.805915 4.847938 2.238077 1.755401 0.000000 5.928394 6.564525 6.074257 4.780330 3.872993 4.594173 2.533888 1.513357 2.365920 3.554030 4.493347 3.495785 2.545069 6.642858 7.627638 7.127215 4.687439 2.881912 2.573402 0.000000 4.571300 5.866725 6.326096 5.648529 4.280880 3.565143 4.076285 3.262233 1.964635 1.090259 2.169662 2.801228 3.449890 4.555470 6.706196 7.668934 6.338056 4.092381 5.085577 4.258738 0.000000 2.995436 4.251140 4.806979 4.337217 3.100425 2.164158 3.438127 3.629157 2.858085 1.976523 1.110184 3.783985 4.104660 3.055054 5.065323 6.131217 5.171872 3.209518 4.512192 4.948991 2.425314 0.000000 4.754284 5.121785 4.688004 3.781324 3.299766 3.867016 3.035606 2.360735 3.493586 3.903025 4.283564 2.247955 1.275453 5.473244 6.027935 5.591186 3.874559 4.064035 3.057386 2.893041 4.723072 5.223446 0.000000 6.226893 6.658444 5.981665 4.674807 4.055904 4.987935 2.808965 2.130131 3.314486 4.401043 5.167825 3.912452 2.779198 7.039515 7.700949 6.884252 4.378280 3.362552 2.436626 1.089339 5.185126 5.715524 2.619407 0.000000 6.354006 6.995318 6.469281 5.124729 4.212681 4.979764 2.728590 2.144715 2.675318 3.920028 4.827724 4.370293 3.487529 7.078066 8.076768 7.516610 4.968569 2.664835 2.732089 1.091507 4.581645 5.051633 3.904165 1.778145 0.000000 6.532661 7.279101 6.909516 5.681777 4.698354 5.213673 3.476569 2.152225 2.542765 3.695803 4.873612 3.497896 2.780443 7.133972 8.317349 7.994841 5.664933 3.805436 3.628672 1.090944 4.163244 5.368698 3.195394 1.775685 1.782859 0.000000 2.563191 3.931525 4.750341 4.539257 3.418549 2.143181 4.067043 3.915866 3.265785 2.049794 1.092538 2.949842 3.701861 2.288232 4.605964 6.049109 5.491337 4.277872 5.095478 5.348512 2.311695 1.735008 4.788453 6.012358 5.776120 5.590409 0.000000 4.772006 3.635303 2.372968 2.801165 4.198396 5.022376 5.106879 6.276423 7.349924 7.356838 6.516845 6.787023 6.152178 5.726439 3.948221 1.420049 2.503174 5.711260 4.726869 7.110352 8.403394 6.996392 5.705766 6.682254 7.452408 8.037466 7.056016 0.000000 5.596998 4.344737 3.246613 3.865563 5.258471 6.000073 6.194690 7.349837 8.424383 8.395389 7.504351 7.759641 7.160127 6.474026 4.419603 2.012345 3.582364 6.786310 5.794185 8.165280 9.428574 7.978045 6.652085 7.693091 8.514373 9.082869 7.979043 1.087836 0.000000 5.029880 4.025020 2.709414 2.791384 4.131643 5.098692 4.852932 6.172105 7.233535 7.344147 6.547816 7.044907 6.318484 6.030123 4.467037 2.082572 2.282952 5.290884 4.396040 6.911850 8.410950 6.888495 5.957294 6.509634 7.098611 7.912240 7.214929 1.093955 1.780460 0.000000 4.960521 3.972993 2.683037 2.781612 4.102245 5.036034 4.847808 5.842710 7.038395 7.146922 6.480653 6.310121 5.590755 5.946720 4.410149 2.080326 2.311666 5.602246 4.355415 6.561341 8.199651 7.086772 4.963114 6.020277 7.004798 7.438298 7.031720 1.093983 1.781152 1.789423 0.000000 5.587091 5.732732 5.442665 5.004375 4.870980 5.163486 5.046565 4.456828 5.370943 5.473373 5.662699 3.322870 3.052792 6.137559 6.366157 6.058373 5.154775 6.112486 5.032791 4.962672 6.121457 6.733486 2.163726 4.578010 6.014523 5.035241 5.818580 6.217948 6.942311 6.794600 5.356665 0.000000 7.369151 7.321745 7.176527 7.108712 7.190049 7.304400 7.577367 7.026838 7.824151 7.754151 7.819651 5.537690 5.561805 7.729237 7.643911 7.481765 7.278382 8.650826 7.543150 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6.390006 6.249432 4.724440 2.518960 3.782996 4.250355 4.269912 0.000000 C13H14Br4O4Sn C1 1 C1 1 C1 1 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 0 658.4627 AuxInfo=1/1/N:20,28,1,2,11,10,4,7,6,5,3,13,8,12,23,16,9;33;34;35;36;32/E:(14,15);;;;;/CRV:3.3,4.3,6.3,7.3,9.3,10.3,11.3,12.3,14.1,15-1;;;;;/rA:36C3C3C3C3C3C3CCOC3CO1C3HHOHHHCHHOHHHHCHHHSn5BrBrBrBr/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s6s10;;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s11;s13;s20;s20;s20;s11;s16;s28;s28;s28;s23;s32;s32;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1667827 0.1017123 0.0853827 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 50. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 581 581 581 581 581 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -11104.8454753841 -11104.8454754 1 1.108784042424e+04 -3.469697107679e+04 8.407419360245e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15435038720 LenX= 15434296085 LenY= 15433931873 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Defaulting to unpruned grid for atomic number 50. 10806 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 15435038720 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 108 IRICut= 270 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 5.90D-14 1.00D-09 XBig12= 1.80D+02 3.95D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 5.90D-14 1.00D-09 XBig12= 2.04D+01 6.42D-01. 108 vectors produced by pass 2 Test12= 5.90D-14 1.00D-09 XBig12= 4.64D-01 1.51D-01. 108 vectors produced by pass 3 Test12= 5.90D-14 1.00D-09 XBig12= 2.67D-02 2.22D-02. 108 vectors produced by pass 4 Test12= 5.90D-14 1.00D-09 XBig12= 3.27D-04 2.92D-03. 108 vectors produced by pass 5 Test12= 5.90D-14 1.00D-09 XBig12= 1.95D-06 1.67D-04. 86 vectors produced by pass 6 Test12= 5.90D-14 1.00D-09 XBig12= 7.46D-09 1.07D-05. 21 vectors produced by pass 7 Test12= 5.90D-14 1.00D-09 XBig12= 2.86D-11 6.73D-07. 3 vectors produced by pass 8 Test12= 5.90D-14 1.00D-09 XBig12= 1.18D-13 3.82D-08. 3 vectors produced by pass 9 Test12= 5.90D-14 1.00D-09 XBig12= 1.12D-15 1.99D-09. 2 vectors produced by pass 10 Test12= 5.90D-14 1.00D-09 XBig12= 1.58D-15 2.51D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 763 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 313.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 282.228 -0.539 343.989 20.990 -7.913 313.144 268.794 3.304 337.733 17.749 -6.649 325.352 (Enter /home/kwy/g16/l716.exe) PT14585.200S 2021-12-14T15:00:30.000 -485.31852 -485.31847 -485.31735 -485.29975 -63.31116 -63.31110 -63.30983 -63.29239 -57.13808 -57.13803 -57.13680 -57.13629 -57.13622 -57.13610 -57.13603 -57.13495 -57.13473 -57.11922 -57.11750 -57.11746 -19.73371 -19.65053 -19.64750 -19.63590 -10.71360 -10.68908 -10.64814 -10.60748 -10.58256 -10.57969 -10.56520 -10.56386 -10.56086 -10.54901 -10.54299 -10.54271 -10.53984 -8.99797 -8.99791 -8.99658 -8.97912 -6.82433 -6.82430 -6.82310 -6.81677 -6.81666 -6.81605 -6.81599 -6.81526 -6.81449 -6.80506 -6.79787 -6.79773 -2.85574 -2.85570 -2.85449 -2.85350 -2.85343 -2.85285 -2.85282 -2.85218 -2.85148 -2.84628 -2.84627 -2.84618 -2.84617 -2.84467 -2.84466 -2.83648 -2.83423 -2.83410 -2.82785 -2.82785 -1.29624 -1.22855 -1.19437 -1.13990 -0.98361 -0.95868 -0.91425 -0.87308 -0.86026 -0.84444 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290.845461020 .651041020 .718731020 .770201020 .79174 1-A. 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 C C C C C C C C O C C O C H H O H H H C H H O H H H H C H H H Sn Br Br Br Br -0.100018 -0.145763 0.191597 -0.140410 -0.133520 -0.102154 -0.161132 -0.172479 -0.224948 0.246679 -0.240472 -0.399455 0.579460 0.152388 0.157906 -0.378638 0.174099 0.223432 0.201138 -0.325260 0.231183 0.251191 -0.592727 0.183970 0.173569 0.174284 0.226662 -0.228879 0.167879 0.153240 0.156000 1.236514 -0.443873 -0.351236 -0.374238 -0.365988 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 16 20 23 28 32 33 34 35 36 C C C C C C C C O C C O C O C O C Sn Br Br Br Br 0.052370 0.012143 0.191597 0.033689 -0.133520 -0.102154 0.263439 -0.172479 -0.224948 0.477862 0.237381 -0.399455 0.579460 -0.378638 0.206562 -0.592727 0.248240 1.236514 -0.443873 -0.351236 -0.374238 -0.365988 0.00000 -7.10792338e+00 3.13694466e+00 6.46532236e-01 2.82227511e+02 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