Gaussian 16 GINC-LOCALHOST KWY Title Card Required ES64L-G16RevA.03 21-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=8,notrust) freq genecp scrf=(smd,solvent=ch2cl2) m062x 658.4627 0 1 AuxInfo=1/1/N:20,28,2,1,4,7,5,3,6,11,10,13,8,12,23,16,9,22;33;34;35;36;32/E:(14,15);;;;;/CRV:3.3,4.3,5.3,7.3,8.3,9.3,12.3,14-1,15-1,18.2;;;;;/rA:36C3C3C3C3C3C3CCOCCOC3HHOHHHCHH2OHHHHCHHHSn6BrBrBrBr/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s6s10;;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s10s11;s13;s20;s20;s20;s11;s16;s28;s28;s28;s12s23;s32;s32;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; /home/kwy/g16/g16 Output=/home/kwy/Working/Oxocarbenium/SnBr4/proper/SnBr4_TS2_alt.log chk=SnBr4_TS2_alt.chk #p opt=(calcfc,ts,noeigen,maxstep=8,notrust) freq genecp scrf=(smd,sol 1/5=1,8=8,9=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=8,9=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=8,9=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 R38 R39 1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 10 10 10 11 11 12 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 22 27 13 32 23 28 24 25 26 32 29 30 31 33 34 35 36 1.3702 1.4122 1.0843 1.4047 1.0825 1.4017 1.3335 1.3854 1.0819 1.411 1.5048 1.4329 1.5363 1.0957 1.0899 1.4346 1.5222 1.5228 1.3339 1.4053 1.0861 1.3133 1.3554 1.0877 1.2542 2.3029 1.2599 1.4273 1.0891 1.0913 1.091 2.2552 1.0869 1.0925 1.0925 2.5541 2.5909 2.6021 2.5508 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 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 9 11 21 6 6 6 10 22 13 8 8 12 3 8 8 8 24 24 25 13 16 16 16 29 29 30 12 12 12 12 12 23 23 23 23 33 33 33 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 10 10 11 11 11 11 11 12 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 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 22 21 22 10 22 27 27 27 32 12 23 23 28 24 25 26 25 26 26 32 29 30 31 30 31 31 23 33 34 35 36 33 34 35 36 34 35 36 36 36 121.1639 119.8677 118.9486 119.2827 121.844 118.8587 120.2323 115.873 123.8922 120.6241 120.5667 118.809 119.2036 118.7414 122.0182 119.4069 115.912 124.6268 116.0442 110.1024 108.8493 106.6278 107.603 107.2519 112.2597 110.6854 111.0216 109.4281 104.4386 108.7851 121.0513 129.6646 112.7498 106.3807 116.6993 96.6878 132.7818 114.0856 116.1474 111.0676 99.244 90.3377 121.5422 118.3107 120.1323 118.724 109.815 109.0103 109.8425 109.6187 109.2808 109.259 92.3881 105.6174 110.7784 110.6411 109.6785 109.752 110.2704 57.0958 97.6412 84.5175 83.4574 155.6263 154.7342 84.6429 83.7627 98.5361 93.933 93.6356 106.7209 94.3804 94.0779 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A74 A75 34 34 32 32 35 35 12 12 -1 -2 167.9748 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.9434 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 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 8 9 9 21 21 32 32 13 13 13 13 13 8 12 3 3 3 13 13 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 9 10 10 10 10 12 12 12 12 12 12 12 13 13 16 16 16 23 23 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 10 11 11 11 11 13 13 32 32 32 32 32 23 23 28 28 28 32 32 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 22 6 27 6 27 8 23 23 33 34 35 36 32 32 29 30 31 12 33 34 35 36 0.005 -178.5879 178.3691 -0.2239 -2.5284 174.9159 179.0929 -3.4629 2.1633 -178.3911 -179.2014 0.2441 -1.7976 178.3844 178.8034 -1.0146 177.2303 -3.3468 -0.7413 177.0938 179.0798 -3.0851 2.8672 -174.339 -174.8941 7.8997 133.0725 -105.7283 11.572 -49.1563 72.0429 -170.6567 -175.6059 -109.4373 5.1117 1.6883 67.8569 -177.5942 81.1967 -41.3999 -162.3207 -41.8404 -164.437 74.6422 -156.6417 80.7617 -40.1592 -61.2644 62.0403 178.3621 122.7054 -58.6951 -1.5255 177.0739 -115.0563 63.5432 63.6307 -56.4764 -176.1602 -175.1713 64.7216 -54.9623 -58.4036 -178.5107 61.8054 16.7231 -151.9759 -47.2088 6.8106 -173.8797 175.1398 -5.5504 176.4392 -2.1352 1.2286 -178.3677 88.385 -85.5585 -0.1296 -176.4377 2.1822 -177.8129 63.4992 -59.1097 -1.224 -0.2866 -88.1502 85.0029 178.2093 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 12 out of a maximum of 213 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.02818 0.00302 0.00359 0.00572 0.00644 0.00957 0.01054 0.01263 0.01414 0.01492 0.01659 0.01819 0.01969 0.01994 0.02058 0.02092 0.02150 0.02458 0.02475 0.02572 0.02806 0.03072 0.03438 0.03761 0.03853 0.04319 0.04436 0.04495 0.04693 0.05038 0.05322 0.05800 0.06168 0.06648 0.06834 0.07216 0.08360 0.08537 0.08611 0.08687 0.09000 0.09332 0.09631 0.09854 0.10315 0.10699 0.10798 0.11222 0.11908 0.12113 0.12375 0.12689 0.13435 0.13463 0.13619 0.14497 0.15048 0.15805 0.17126 0.17632 0.18425 0.18980 0.19049 0.19356 0.19859 0.21113 0.21980 0.22448 0.24096 0.26149 0.27737 0.29346 0.29492 0.31023 0.33492 0.33689 0.33934 0.34151 0.34661 0.34765 0.34941 0.35137 0.35507 0.35516 0.35609 0.35988 0.36365 0.36388 0.36785 0.37332 0.37950 0.38600 0.40316 0.43274 0.43877 0.46052 0.47300 0.48487 0.52238 0.53729 0.60520 0.63995 5.150914417e-14 -1.11249304e-08 Linear search 1 2 0.00015493 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 2.59012 2.66663 2.04927 2.65520 2.04571 2.64917 2.52011 2.61742 2.04452 2.66360 2.84474 2.71108 2.90496 2.06876 2.05988 2.71416 2.87745 2.87579 2.51640 2.65350 2.05244 2.39991 2.70438 2.05516 2.37706 4.36486 2.37494 2.69665 2.05796 2.06218 2.06177 4.28026 2.05405 2.06465 2.06456 4.82556 4.88894 4.91255 4.81605 2.11177 2.09376 2.07758 2.08316 2.12688 2.07278 2.09908 2.02090 2.16317 2.10183 2.10677 2.07459 2.08317 2.07953 2.12022 2.08564 2.04305 2.15415 2.01528 1.92504 1.90326 1.86202 1.87769 1.87518 1.95630 1.93003 1.94358 1.90353 1.82281 1.90411 2.14268 2.27876 1.94776 1.98532 2.04095 1.79023 2.30485 2.04784 2.03751 1.93975 1.67511 1.57917 2.11135 2.07704 2.09467 2.07254 1.91595 1.90207 1.91904 1.91298 1.90662 1.90713 1.61583 1.84358 1.93418 1.93069 1.91414 1.91493 1.92471 0.99218 1.70531 1.46880 1.45503 2.70849 2.69730 1.48128 1.45666 1.71633 1.63804 1.63275 1.86925 1.65141 1.64529 2.92384 3.04007 -0.01243 -3.12450 3.11575 0.00369 -0.03772 3.13094 3.11715 0.00263 0.04622 -3.10306 -3.12398 0.00992 -0.02949 3.11338 3.12044 -0.01987 3.08336 -0.06623 -0.02093 3.09604 3.11941 -0.04681 0.05412 -3.11635 -3.06225 0.05046 2.22647 -1.94465 0.11064 -0.94029 1.17178 -3.05612 -2.85596 -1.74259 0.23065 0.31386 1.42722 -2.88272 1.42613 -0.70199 -2.82212 -0.71970 -2.84783 1.31523 -2.72748 1.42758 -0.69255 -0.93395 1.20925 -3.04037 2.05619 -1.10251 -0.10267 3.02182 -2.08372 1.04077 1.11595 -0.97930 -3.06926 -3.05237 1.13557 -0.95439 -1.01920 -3.11445 1.07877 0.23397 -3.10673 -1.09147 -0.08214 3.11209 -3.01595 0.17829 3.07645 -0.04786 0.02746 -3.10028 1.55777 -1.48231 0.01546 -3.07580 0.04886 -3.09998 1.11134 -1.02900 -0.02751 0.00442 -1.53479 1.47925 3.10899 -0.00000 -0.00000 0.00000 0.00000 -0.00000 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 0.00001 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 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-0.00012 -0.00004 -0.00003 -0.00004 0.00016 0.00014 0.00013 0.00010 0.00013 0.00011 0.00007 0.00007 0.00007 0.00008 0.00008 0.00008 0.00011 0.00012 0.00011 0.00009 0.00005 0.00010 -0.00003 -0.00006 0.00001 -0.00002 -0.00000 0.00002 -0.00001 -0.00008 -0.00011 -0.00007 -0.00019 0.00000 -0.00002 0.00003 0.00002 0.00003 0.00001 -0.00015 -0.00011 -0.00004 -0.00006 2.59012 2.66664 2.04927 2.65520 2.04571 2.64917 2.52010 2.61742 2.04451 2.66360 2.84475 2.71108 2.90496 2.06876 2.05988 2.71416 2.87745 2.87580 2.51638 2.65353 2.05245 2.39986 2.70426 2.05516 2.37703 4.36488 2.37496 2.69665 2.05796 2.06218 2.06177 4.28019 2.05405 2.06465 2.06456 4.82555 4.88898 4.91258 4.81606 2.11176 2.09376 2.07758 2.08316 2.12688 2.07278 2.09909 2.02090 2.16317 2.10183 2.10676 2.07459 2.08316 2.07952 2.12024 2.08565 2.04303 2.15417 2.01529 1.92505 1.90325 1.86205 1.87765 1.87519 1.95632 1.93001 1.94358 1.90357 1.82280 1.90408 2.14270 2.27875 1.94776 1.98541 2.04096 1.79023 2.30484 2.04787 2.03752 1.93975 1.67510 1.57915 2.11140 2.07698 2.09468 2.07254 1.91595 1.90207 1.91903 1.91298 1.90662 1.90713 1.61583 1.84358 1.93418 1.93068 1.91414 1.91493 1.92471 0.99219 1.70527 1.46889 1.45501 2.70851 2.69728 1.48125 1.45670 1.71635 1.63806 1.63276 1.86926 1.65137 1.64526 2.92390 3.04004 -0.01241 -3.12448 3.11576 0.00369 -0.03780 3.13087 3.11709 0.00258 0.04627 -3.10302 -3.12393 0.00997 -0.02956 3.11336 3.12038 -0.01988 3.08337 -0.06623 -0.02091 3.09607 3.11937 -0.04683 0.05418 -3.11630 -3.06221 0.05050 2.22650 -1.94456 0.11073 -0.94025 1.17188 -3.05601 -2.85603 -1.74265 0.23061 0.31380 1.42718 -2.88275 1.42607 -0.70212 -2.82219 -0.71980 -2.84799 1.31512 -2.72759 1.42741 -0.69266 -0.93400 1.20922 -3.04041 2.05635 -1.10237 -0.10254 3.02192 -2.08358 1.04088 1.11602 -0.97923 -3.06919 -3.05229 1.13565 -0.95432 -1.01908 -3.11433 1.07889 0.23406 -3.10668 -1.09137 -0.08218 3.11204 -3.01594 0.17827 3.07645 -0.04784 0.02745 -3.10036 1.55766 -1.48238 0.01527 -3.07579 0.04884 -3.09995 1.11136 -1.02898 -0.02750 0.00428 -1.53490 1.47921 3.10893 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.000673 0.000155 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.562438e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 10 10 10 11 11 12 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 22 27 13 32 23 28 24 25 26 32 29 30 31 33 34 35 36 1.3706 1.4111 1.0844 1.4051 1.0825 1.4019 1.3336 1.3851 1.0819 1.4095 1.5054 1.4346 1.5372 1.0947 1.09 1.4363 1.5227 1.5218 1.3316 1.4042 1.0861 1.27 1.4311 1.0875 1.2579 2.3098 1.2568 1.427 1.089 1.0913 1.091 2.265 1.087 1.0926 1.0925 2.5536 2.5871 2.5996 2.5485 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 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 9 11 21 6 6 6 10 22 13 8 8 12 3 8 8 8 24 24 25 13 16 16 16 29 29 30 12 12 12 12 12 23 23 23 23 33 33 33 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 10 10 11 11 11 11 11 12 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 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 22 21 22 10 22 27 27 27 32 12 23 23 28 24 25 26 25 26 26 32 29 30 31 30 31 31 23 33 34 35 36 33 34 35 36 34 35 36 36 36 120.9953 119.9637 119.0366 119.3563 121.861 118.7617 120.2687 115.7892 123.9406 120.4259 120.709 118.8651 119.3566 119.1481 121.4798 119.4984 117.0583 123.4238 115.4671 110.2969 109.0487 106.6857 107.5838 107.44 112.0876 110.5827 111.3591 109.064 104.4394 109.0973 122.7664 130.5632 111.5984 113.7507 116.9378 102.5725 132.0584 117.3328 116.7407 111.1394 95.977 90.4798 120.9712 119.0056 120.016 118.7476 109.7758 108.9804 109.9526 109.6058 109.2414 109.2706 92.5802 105.6294 110.8201 110.6203 109.6724 109.7173 110.2777 56.8479 97.7068 84.1563 83.3673 155.1848 154.5441 84.8714 83.4606 98.3383 93.8529 93.5497 107.1001 94.6186 94.2679 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A74 34 32 35 12 -1 167.5235 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 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 8 9 9 21 21 32 32 13 13 13 13 13 8 12 3 3 3 13 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 9 10 10 10 10 12 12 12 12 12 12 12 13 13 16 16 16 23 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 10 11 11 11 11 13 13 32 32 32 32 32 23 23 28 28 28 32 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 22 6 27 6 27 8 23 23 33 34 35 36 32 32 29 30 31 12 33 34 35 -0.7124 -179.0206 178.5195 0.2113 -2.1613 179.3895 178.5998 0.1505 2.648 -177.7924 -178.991 0.5685 -1.6897 178.3836 178.7883 -1.1384 176.6637 -3.7948 -1.1991 177.3901 178.7289 -2.6819 3.1011 -178.5536 -175.4541 2.8912 127.5671 -111.4204 6.3391 -53.8748 67.1378 -175.1027 -163.6346 -99.8432 13.2151 17.9826 81.7739 -165.1677 81.7114 -40.2213 -161.6956 -41.2358 -163.1685 75.3572 -156.2731 81.7942 -39.68 -53.5116 69.2849 -174.2001 117.8108 -63.1693 -5.8825 173.1374 -119.3881 59.6318 63.9395 -56.1096 -175.8556 -174.8877 65.0633 -54.6827 -58.3957 -178.4448 61.8092 13.4056 -178.0027 -62.5365 -4.7065 178.3098 -172.8012 10.215 176.2677 -2.7424 1.5734 -177.6331 89.2535 -84.9299 0.8857 -176.2301 2.7994 -177.6155 63.6749 -58.9575 -1.5763 0.2534 -87.937 84.7549 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:20,28,2,1,4,7,5,3,6,11,10,13,8,12,23,16,9,22;33;34;35;36;32/E:(14,15);;;;;/CRV:3.3,4.3,5.3,7.3,8.3,9.3,12.3,14-1,15-1,18.2;;;;;/rA:36C3C3C3C3C3C3CCOCCOC3HHOHHHCHH2OHHHHCHHHSn6BrBrBrBr/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s6s10;;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s10s11;s13;s20;s20;s20;s11;s16;s28;s28;s28;s12s23;s32;s32;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.370157 0.000000 2.394435 1.404708 0.000000 2.781069 2.433275 1.401717 0.000000 2.437566 2.815070 2.421300 1.385421 0.000000 1.412161 2.423651 2.788053 2.412006 1.410972 0.000000 3.832863 4.317930 3.787401 2.487737 1.504813 2.550832 0.000000 4.490891 5.223980 4.901348 3.710518 2.579679 3.121915 1.536292 0.000000 4.593983 5.616837 5.613086 4.585409 3.248293 3.232381 2.467425 1.434642 0.000000 3.783741 4.993720 5.312754 4.564400 3.191964 2.600675 3.013304 2.410697 1.333855 0.000000 2.411647 3.687039 4.214645 3.756005 2.518309 1.432938 3.029308 2.993320 2.479281 1.405275 0.000000 4.431789 5.257067 5.305972 4.574131 3.601277 3.471512 3.503123 2.426392 2.670827 2.803139 3.090973 0.000000 4.397407 5.043956 4.784683 3.808331 2.906205 3.266447 2.515835 1.522206 2.414144 2.956323 3.239402 1.254151 0.000000 1.084293 2.129021 3.381398 3.865237 3.414544 2.156887 4.702432 5.168635 5.016902 3.979117 2.586488 4.813616 5.026729 0.000000 2.148063 1.082485 2.147742 3.404997 3.897160 3.415747 5.399567 6.284387 6.632282 5.918094 4.557515 6.132329 6.019659 2.481352 0.000000 3.576724 2.320828 1.333497 2.414055 3.662495 4.119333 4.901606 6.062257 6.884001 6.639334 5.542292 6.432786 5.870249 4.447489 2.521685 0.000000 3.862988 3.416519 2.162845 1.081945 2.129474 3.389078 2.657171 3.933861 5.018495 5.249330 4.638585 5.064814 4.104112 4.947161 4.299721 2.701286 0.000000 4.208745 4.776641 4.337857 3.114850 2.144410 2.940270 1.095723 2.127016 2.552632 3.071510 3.221923 4.296518 3.422172 4.994779 5.835935 5.449762 3.278370 0.000000 4.560955 4.773683 3.939893 2.539833 2.124202 3.422958 1.089941 2.135637 3.343631 4.055282 4.074896 4.070487 2.899933 5.523576 5.827216 4.838475 2.247099 1.759817 0.000000 5.980517 6.623434 6.121707 4.811641 3.877663 4.609898 2.521445 1.522835 2.338099 3.620980 4.450243 3.412922 2.475694 6.685698 7.693793 7.168242 4.737541 2.841430 2.580945 0.000000 4.512668 5.807509 6.273251 5.612805 4.253371 3.506882 4.076017 3.302515 2.019722 1.086115 2.127438 3.260798 3.709118 4.478052 6.650360 7.602636 6.326647 4.065237 5.099748 4.315437 0.000000 3.311680 4.484724 4.894302 4.324344 3.093256 2.340026 3.297547 2.639759 2.119408 1.313274 1.355418 1.912491 2.445702 3.466376 5.344700 6.182323 5.090452 3.736560 4.243893 4.001968 1.799045 0.000000 4.870466 5.200956 4.679501 3.715377 3.249427 3.916499 2.954285 2.392421 3.578060 4.163007 4.247780 2.178717 1.259939 5.625460 6.129569 5.550563 3.765141 3.997549 2.897170 2.949017 4.959008 3.576759 0.000000 6.321897 6.764688 6.069356 4.732405 4.076356 5.032833 2.787447 2.151626 3.298208 4.498852 5.131436 3.798063 2.693367 7.130135 7.818834 6.968829 4.446006 3.298316 2.417471 1.089070 5.268159 4.686088 2.665890 0.000000 6.346656 7.003170 6.486520 5.140456 4.197714 4.951601 2.718228 2.143040 2.601995 3.879224 4.765349 4.327861 3.424031 7.049837 8.085148 7.533332 5.021640 2.609856 2.779722 1.091298 4.546905 4.555121 3.941798 1.781882 0.000000 6.595942 7.347161 6.960802 5.713311 4.705175 5.235296 3.467106 2.153426 2.532339 3.807821 4.835815 3.345621 2.722653 7.191415 8.396794 8.039955 5.712011 3.780530 3.628845 1.091016 4.264094 4.131939 3.296964 1.777939 1.779515 0.000000 2.548310 3.917440 4.747636 4.558139 3.454352 2.147114 4.107634 4.028741 3.341723 2.063201 1.087700 3.721293 4.131392 2.244519 4.594127 6.031370 5.524098 4.237232 5.148306 5.458405 2.286728 1.869199 5.140848 6.174647 5.765219 5.742593 0.000000 4.768342 3.640646 2.375913 2.803376 4.187579 5.010061 5.105943 6.314816 7.344577 7.344912 6.426557 6.931145 6.169373 5.728004 3.947134 1.427335 2.500264 5.677529 4.732769 7.174367 8.373407 6.957947 5.622271 6.780338 7.512355 8.101880 7.071609 0.000000 5.576458 4.331670 3.237789 3.863715 5.243188 5.977397 6.192823 7.388451 8.416245 8.376808 7.402446 7.895733 7.178437 6.458183 4.396444 2.013466 3.580357 6.750778 5.802484 8.236096 9.389258 7.941366 6.573620 7.802684 8.581577 9.154706 7.980715 1.086938 0.000000 5.030237 4.030665 2.715826 2.798815 4.130392 5.097605 4.855658 6.206723 7.225506 7.314516 6.488712 7.196525 6.318351 6.032230 4.460532 2.082608 2.280860 5.260009 4.406142 6.956534 8.372961 7.120555 5.848172 6.573299 7.144499 7.956486 7.203486 1.092511 1.781789 0.000000 4.961558 3.982234 2.683994 2.781405 4.085512 5.020529 4.851865 5.892279 7.045490 7.170136 6.371678 6.383943 5.585877 5.952912 4.416075 2.080887 2.316362 5.580855 4.366467 6.653071 8.199172 6.697087 4.869795 6.152028 7.103006 7.527507 7.091085 1.092454 1.782547 1.792771 0.000000 5.499925 5.878114 5.725582 5.216109 4.797683 4.919386 4.921858 4.148494 4.852111 5.049332 5.015806 2.302917 2.628756 5.955558 6.574479 6.505830 5.503394 5.936639 5.076245 4.803231 5.526010 4.004225 2.255243 4.677400 5.863679 4.741262 5.559602 6.803164 7.594478 7.319700 6.016082 0.000000 6.593851 7.155072 7.430885 7.213324 6.665478 6.295605 6.969609 6.042522 6.243160 6.068737 6.023455 3.659401 4.620618 6.644016 7.626276 8.228802 7.723187 7.868124 7.360272 6.791924 6.132931 4.874624 4.693396 6.906782 7.812314 6.472254 6.140762 8.797537 9.496230 9.432575 8.119211 2.554127 0.000000 3.662228 3.717185 3.816957 3.914123 3.881521 3.722444 4.781019 4.717448 5.358627 5.064689 4.319408 3.297920 3.506741 4.098290 4.190294 4.485183 4.505927 5.756701 5.063687 5.894430 5.697388 3.902904 3.272314 5.842867 6.765456 6.213732 4.668141 5.145659 5.823644 5.858561 4.616421 2.590947 3.760901 0.000000 7.510057 8.065891 7.787128 6.935316 6.284900 6.577459 5.776363 4.539504 5.109529 5.767314 6.330130 3.272418 3.436441 7.973697 8.896320 8.641985 7.010276 6.618880 5.816976 4.403783 6.040661 5.129239 3.252974 4.264777 5.447004 3.841334 6.970683 8.729782 9.594837 9.039259 7.870862 2.602091 3.759960 5.157259 0.000000 7.160208 7.088856 6.602581 6.222214 6.318280 6.772517 6.469644 6.015770 7.040542 7.389551 7.229450 4.744600 4.638119 7.759749 7.636055 6.929718 6.174061 7.555494 6.225177 6.364759 7.988688 6.405622 3.646963 5.823573 7.406184 6.421512 7.836227 6.831879 7.377654 7.481315 5.839739 2.550776 4.096205 3.772136 3.771117 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:20,28,2,1,4,7,5,3,6,11,10,13,8,12,23,16,9,22;33;34;35;36;32/E:(14,15);;;;;/CRV:3.3,4.3,5.3,7.3,8.3,9.3,12.3,14-1,15-1,18.2;;;;;/rA:36C3C3C3C3C3C3CCOCCOC3HHOHHHCHH2OHHHHCHHHSn6BrBrBrBr/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s6s10;;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s10s11;s13;s20;s20;s20;s11;s16;s28;s28;s28;s12s23;s32;s32;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1709084 0.0992785 0.0865528 -485.30618 -485.30546 -485.29542 -485.29381 -63.29883 -63.29811 -63.28796 -63.28647 -57.12569 -57.12497 -57.12396 -57.12382 -57.12324 -57.12311 -57.11478 -57.11327 -57.11310 -57.11307 -57.11160 -57.11157 -19.70605 -19.66720 -19.66560 -19.65775 -10.70577 -10.68820 -10.65400 -10.63756 -10.62959 -10.58667 -10.58524 -10.57558 -10.56873 -10.56796 -10.55473 -10.55081 -10.54521 -8.98560 -8.98488 -8.97463 -8.97318 -6.81173 -6.81101 -6.80442 -6.80392 -6.80368 -6.80322 -6.80046 -6.79899 -6.79343 -6.79332 -6.79204 -6.79189 -2.84315 -2.84243 -2.84094 -2.84049 -2.84021 -2.83979 -2.83413 -2.83412 -2.83342 -2.83341 -2.83189 -2.83043 -2.82968 -2.82958 -2.82826 -2.82812 -2.82347 -2.82347 -2.82207 -2.82206 -1.27392 -1.24942 -1.21313 -1.14896 -1.00751 -0.97904 -0.93593 -0.88691 -0.86780 -0.84691 -0.82462 -0.81861 -0.81490 -0.81124 -0.80524 -0.77382 -0.74362 -0.71105 -0.69577 -0.65619 -0.63899 -0.63386 -0.61498 -0.59733 -0.58399 -0.57818 -0.57558 -0.56754 -0.55824 -0.55179 -0.53195 -0.52289 -0.51578 -0.50224 -0.49022 -0.48173 -0.47543 -0.47356 -0.46631 -0.45659 -0.44574 -0.43631 -0.42590 -0.42403 -0.41497 -0.40902 -0.40711 -0.39976 -0.38793 -0.38315 -0.35091 -0.34918 -0.34118 -0.33765 -0.33299 -0.32712 -0.32544 -0.32077 -0.31518 -0.31275 -0.29101 -0.07327 -0.05084 0.00277 0.01866 0.04536 0.05881 0.06684 0.07344 0.07804 0.08516 0.09868 0.10139 0.10648 0.11162 0.12262 0.13395 0.14335 0.15428 0.15828 0.16069 0.16541 0.17262 0.17652 0.19103 0.19844 0.20827 0.21802 0.23455 0.24863 0.26034 0.26533 0.27263 0.27853 0.28653 0.29728 0.30081 0.31085 0.31565 0.31767 0.32120 0.32509 0.33137 0.33875 0.34222 0.34558 0.35576 0.35817 0.36149 0.36706 0.37021 0.37839 0.38149 0.38990 0.40057 0.40953 0.41721 0.42371 0.42506 0.43552 0.44083 0.44307 0.45042 0.45498 0.46499 0.46837 0.47546 0.47870 0.48789 0.49363 0.49729 0.50655 0.50913 0.52125 0.53004 0.53344 0.54044 0.55149 0.55474 0.56052 0.56839 0.57513 0.58450 0.58583 0.59998 0.60402 0.60527 0.61460 0.61878 0.62091 0.63022 0.63527 0.63848 0.64475 0.64994 0.65530 0.65603 0.66319 0.66745 0.67370 0.67492 0.68136 0.68821 0.69119 0.69404 0.70110 0.70130 0.70226 0.70608 0.70835 0.71157 0.71345 0.71831 0.72473 0.73126 0.73423 0.74490 0.75363 0.75775 0.76382 0.77868 0.77960 0.78427 0.79375 0.81715 0.81943 0.83077 0.84241 0.84295 0.85581 0.86275 0.87132 0.88067 0.89997 0.90103 0.91536 0.92770 0.93398 0.94191 0.95792 0.96402 0.97386 0.98735 1.00275 1.01844 1.04004 1.04160 1.04725 1.05146 1.07543 1.09152 1.09787 1.10726 1.12433 1.13279 1.14373 1.15736 1.17534 1.18018 1.19756 1.20441 1.22434 1.23394 1.25772 1.27183 1.27719 1.29548 1.30379 1.34862 1.36107 1.37776 1.39247 1.40490 1.42052 1.43691 1.44800 1.44935 1.45400 1.45888 1.47891 1.49467 1.49956 1.51268 1.51929 1.52400 1.53358 1.56358 1.56626 1.57292 1.58051 1.59129 1.60508 1.60752 1.61444 1.62368 1.62867 1.63873 1.64700 1.64997 1.65708 1.67368 1.67619 1.68371 1.70809 1.71936 1.72909 1.74137 1.75442 1.76749 1.77997 1.79126 1.80337 1.80734 1.80955 1.84052 1.84708 1.85715 1.87450 1.90410 1.90504 1.91369 1.93529 1.93812 1.94322 1.94802 1.95678 1.95953 1.96019 1.96695 1.96829 1.97075 1.97415 1.98520 1.99093 2.00466 2.01202 2.01684 2.02246 2.02727 2.04040 2.04894 2.05254 2.06101 2.06522 2.07745 2.09431 2.10274 2.12423 2.12675 2.12966 2.15265 2.16063 2.16975 2.18236 2.18447 2.24722 2.27286 2.29453 2.31519 2.34039 2.35815 2.38296 2.39183 2.40741 2.41946 2.42418 2.43865 2.44887 2.47925 2.51632 2.52518 2.53535 2.55578 2.57051 2.57265 2.57683 2.59005 2.59653 2.60781 2.62558 2.64043 2.64875 2.65262 2.66635 2.68204 2.68605 2.69909 2.72264 2.74728 2.75897 2.77041 2.80753 2.81390 2.81817 2.84247 2.86959 2.87544 2.88392 2.89856 2.91155 2.91554 2.92496 2.95739 2.96682 2.98223 2.98904 3.01909 3.06162 3.07457 3.10093 3.10632 3.11857 3.12499 3.15013 3.16564 3.18721 3.19580 3.24891 3.26662 3.29953 3.30880 3.33271 3.33970 3.37733 3.38218 3.40401 3.43741 3.44546 3.48046 3.49760 3.57835 3.60358 3.65249 3.66854 3.67817 3.71058 3.78038 3.81436 3.83215 3.84214 3.85231 3.88813 3.95541 4.01177 4.05642 4.11208 4.12786 4.14730 4.17015 4.18382 4.22524 4.29793 4.30420 4.30504 4.30580 4.30674 4.30919 4.31018 4.31492 4.31749 4.32396 4.32778 4.33253 4.34369 4.35527 4.36872 4.37783 4.38164 4.40247 4.40530 4.42353 4.42815 4.43197 4.53520 4.85291 5.00543 5.01468 5.05194 5.10841 5.14731 5.25938 5.32495 5.39098 5.50994 5.80824 5.86762 5.91769 6.54418 6.68614 6.71383 6.83600 7.57291 7.57800 7.58150 7.58448 7.59214 7.59339 7.61072 7.63096 7.63449 7.63702 7.64276 7.69798 14.33002 23.58354 23.77053 23.82246 23.85204 23.94413 23.95466 23.97259 23.98643 24.00674 24.05310 24.09373 24.18414 24.25106 48.13605 48.24510 48.26186 48.37516 49.96859 50.01957 50.02938 50.10332 290.73162 290.73290 290.73888 290.74122 290.74761 290.74835 290.76718 290.78453 290.79145 290.79713 290.80351 290.859091020 .623361020 .761611020 .784701020 .92503 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 -0.041669 -0.139480 0.219753 -0.122275 -0.124857 -0.052799 -0.174225 -0.137711 -0.308235 0.156764 -0.191806 -0.527239 0.549125 0.164935 0.167503 -0.360939 0.183511 0.231304 0.203888 -0.324480 0.248795 0.266013 -0.505418 0.182491 0.176909 0.179865 0.243844 -0.231284 0.174754 0.162526 0.168728 1.277930 -0.394515 -0.458257 -0.467404 -0.396048 -0.00000 19.2897 9.5543 1.3032 21.5656 -184.4593 -176.3053 -173.7631 12.5466 -1.8369 14.2979 -6.2834 1.8706 4.4128 12.5466 -1.8369 14.2979 -121.5795 -7.5916 30.3806 -4.4231 -29.5986 -13.1947 24.2004 12.7011 10.7731 39.7184 -8368.1455 -3844.2803 -2188.2801 -49.1444 -155.7902 70.1739 112.9529 52.9345 98.5015 -1910.3801 -1511.0893 -872.8060 138.2416 -40.2859 1.2740 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:20,28,2,1,4,7,5,3,6,11,10,13,8,12,23,16,9,22;33;34;35;36;32/E:(14,15);;;;;/CRV:3.3,4.3,5.3,7.3,8.3,9.3,12.3,14-1,15-1,18.2;;;;;/rA:36C3C3C3C3C3C3CCOCCOC3HHOHHHCHH2OHHHHCHHHSn6BrBrBrBr/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s6s10;;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s10s11;s13;s20;s20;s20;s11;s16;s28;s28;s28;s12s23;s32;s32;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.370633 0.000000 2.396060 1.405072 0.000000 2.784236 2.434176 1.401879 0.000000 2.436546 2.811840 2.418754 1.385080 0.000000 1.411121 2.421141 2.786216 2.412338 1.409515 0.000000 3.828187 4.315748 3.789988 2.493136 1.505373 2.543409 0.000000 4.490990 5.204905 4.866487 3.675322 2.572812 3.134976 1.537240 0.000000 4.585512 5.598991 5.589731 4.566733 3.243510 3.232725 2.467070 1.436274 0.000000 3.779374 4.983065 5.294260 4.543136 3.173458 2.594004 2.977603 2.430295 1.331623 0.000000 2.427200 3.699357 4.218855 3.750807 2.504526 1.434643 2.987765 3.036938 2.485309 1.404172 0.000000 4.342096 5.111890 5.128500 4.418230 3.515559 3.426630 3.468290 2.423252 2.656727 2.885799 3.230132 0.000000 4.395435 4.993610 4.693808 3.718805 2.884121 3.295189 2.515447 1.522683 2.410414 3.038152 3.388654 1.257885 0.000000 1.084428 2.130573 3.383529 3.868562 3.413863 2.157017 4.695795 5.179718 5.013505 3.983794 2.610956 4.761337 5.053731 0.000000 2.148714 1.082541 2.147064 3.405091 3.893946 3.413909 5.397467 6.264446 6.613443 5.910632 4.575182 5.981049 5.966497 2.483766 0.000000 3.577216 2.320150 1.333585 2.414818 3.661032 4.117368 4.907780 6.017736 6.855416 6.618878 5.547836 6.226119 5.752426 4.448293 2.518784 0.000000 3.866139 3.418213 2.164462 1.081911 2.129743 3.389099 2.666517 3.885960 4.996364 5.223438 4.628337 4.897110 3.986517 4.950451 4.300651 2.704790 0.000000 4.185512 4.780609 4.371236 3.158658 2.146611 2.900120 1.094742 2.127898 2.547899 2.974959 3.079888 4.255965 3.419126 4.955079 5.840488 5.500571 3.348088 0.000000 4.563799 4.777201 3.945812 2.545088 2.127306 3.423446 1.090040 2.136288 3.342872 4.028190 4.049817 4.056414 2.908234 5.525729 5.830927 4.847892 2.253096 1.761232 0.000000 5.980661 6.608356 6.094018 4.784846 3.874837 4.619246 2.526469 1.521803 2.338549 3.625290 4.471794 3.445449 2.480064 6.694161 7.677336 7.131260 4.698006 2.853929 2.584927 0.000000 4.537749 5.826776 6.270196 5.585346 4.216423 3.504637 3.979637 3.348140 2.004395 1.086107 2.129113 3.636791 3.963904 4.527525 6.683860 7.602080 6.283871 3.806922 5.019881 4.318486 0.000000 3.348819 4.562352 5.035943 4.513161 3.286103 2.447785 3.504651 2.895116 2.179057 1.269976 1.431097 2.232503 2.832410 3.424966 5.394820 6.325318 5.302008 3.820957 4.499775 4.231466 1.841998 0.000000 4.936448 5.218609 4.647652 3.680757 3.291784 4.006404 2.998925 2.398718 3.574899 4.251461 4.431827 2.177924 1.256762 5.716926 6.142649 5.480153 3.680580 4.036112 2.953086 2.931667 5.209731 3.998082 0.000000 6.326823 6.749283 6.035285 4.697349 4.074188 5.048351 2.795347 2.150191 3.298429 4.512135 5.170203 3.833308 2.698107 7.146290 7.801621 6.920892 4.389593 3.315994 2.427402 1.089027 5.302346 4.973920 2.648491 0.000000 6.343205 7.000062 6.485215 5.140797 4.199291 4.948309 2.721029 2.141723 2.604579 3.843664 4.726683 4.350530 3.426950 7.045090 8.081943 7.533991 5.022959 2.624058 2.776289 1.091257 4.414848 4.709417 3.932777 1.781672 0.000000 6.595750 7.324054 6.918981 5.674486 4.699902 5.249163 3.471639 2.153932 2.531751 3.835622 4.887378 3.402603 2.729651 7.204537 8.371168 7.982391 5.656027 3.789661 3.634198 1.091041 4.346310 4.345231 3.260775 1.777491 1.779630 0.000000 2.594216 3.961015 4.773978 4.561483 3.439230 2.155230 4.047815 4.086287 3.345388 2.062985 1.087543 3.983852 4.356838 2.315784 4.650924 6.062892 5.518226 4.033225 5.108266 5.486089 2.295669 1.885449 5.411134 6.230657 5.696785 5.819436 0.000000 4.769345 3.639966 2.375989 2.805142 4.188725 5.009429 5.118213 6.259282 7.312086 7.320049 6.428906 6.706223 6.022198 5.728983 3.943730 1.427004 2.505972 5.753444 4.747768 7.126796 8.360193 7.134837 5.502637 6.714840 7.516337 8.027052 7.095902 0.000000 5.576485 4.330440 3.237885 3.865432 5.243942 5.976047 6.205066 7.330310 8.380589 8.351334 7.406686 7.658461 7.024575 6.458016 4.392113 2.013353 3.586092 6.828103 5.818225 8.185422 9.381850 8.108563 6.445413 7.733617 8.585583 9.073602 8.011117 1.086958 0.000000 5.038493 4.034648 2.717805 2.800735 4.133805 5.102500 4.871128 6.165153 7.222608 7.304466 6.481605 7.000640 6.185555 6.040570 4.461659 2.082871 2.282525 5.353615 4.403696 6.919392 8.332001 7.308823 5.729403 6.505161 7.162651 7.898448 7.192983 1.092565 1.781782 0.000000 4.957234 3.978226 2.682824 2.783948 4.087113 5.016699 4.865120 5.819876 6.984946 7.129315 6.380224 6.136482 5.415746 5.948454 4.409731 2.080393 2.326466 5.652751 4.401683 6.591848 8.200452 6.889555 4.726225 6.081855 7.095501 7.430887 7.139666 1.092519 1.782236 1.792947 0.000000 5.505669 5.807226 5.596382 5.110216 4.788837 4.967986 4.941704 4.159864 4.844647 5.158825 5.235147 2.309784 2.639325 6.004420 6.490699 6.317073 5.357792 5.949397 5.117108 4.822227 5.934346 4.378226 2.265016 4.706529 5.881603 4.755527 5.939352 6.563117 7.330162 7.102903 5.745546 0.000000 6.509222 6.982980 7.217759 7.050439 6.601856 6.276339 6.956417 6.046562 6.224275 6.165816 6.214524 3.665758 4.629952 6.603525 7.425940 7.946529 7.536408 7.842260 7.373839 6.826175 6.623913 5.077421 4.700614 6.954074 7.839815 6.520833 6.540870 8.480070 9.139464 9.155612 7.778981 2.553574 0.000000 3.727826 3.646691 3.627078 3.755716 3.864053 3.818154 4.778927 4.731460 5.397141 5.225833 4.602641 3.288072 3.514606 4.242819 4.109616 4.204193 4.289961 5.755693 5.047686 5.894126 6.115581 4.316503 3.282652 5.822231 6.766277 6.224283 5.136213 4.797407 5.450936 5.542506 4.234648 2.587113 3.755227 0.000000 7.472844 7.991026 7.692696 6.866005 6.271520 6.577344 5.797914 4.529767 5.037692 5.785629 6.444456 3.271996 3.428773 7.953087 8.808347 8.513388 6.926986 6.628477 5.888393 4.430365 6.326014 5.357407 3.247628 4.343647 5.469883 3.842844 7.204825 8.578172 9.423816 8.910536 7.700043 2.599608 3.755090 5.149369 0.000000 7.250168 7.116787 6.561641 6.185971 6.365376 6.878682 6.516426 6.020937 7.027932 7.497712 7.467837 4.745135 4.637403 7.891414 7.658169 6.820574 6.078613 7.598796 6.293286 6.352196 8.360725 6.815644 3.646865 5.818933 7.399592 6.383462 8.235281 6.638311 7.151750 7.285075 5.621071 2.548546 4.104025 3.774928 3.773480 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:20,28,2,1,4,7,5,3,6,11,10,13,8,12,23,16,9,22;33;34;35;36;32/E:(14,15);;;;;/CRV:3.3,4.3,5.3,7.3,8.3,9.3,12.3,14-1,15-1,18.2;;;;;/rA:36C3C3C3C3C3C3CCOCCOC3HHOHHHCHH2OHHHHCHHHSn6BrBrBrBr/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s6s10;;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s10s11;s13;s20;s20;s20;s11;s16;s28;s28;s28;s12s23;s32;s32;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1692156 0.1013436 0.0871257 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= 579 578 579 579 579 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= 579 579 579 579 579 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. 10820 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= 1.02D-01 7.21D-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= 7.27D-03 1.28D-02. 105 vectors produced by pass 2 Test12= 5.90D-14 1.00D-09 XBig12= 1.57D-04 1.86D-03. 105 vectors produced by pass 3 Test12= 5.90D-14 1.00D-09 XBig12= 2.11D-06 1.91D-04. 105 vectors produced by pass 4 Test12= 5.90D-14 1.00D-09 XBig12= 1.39D-08 1.67D-05. 105 vectors produced by pass 5 Test12= 5.90D-14 1.00D-09 XBig12= 6.41D-11 9.17D-07. 88 vectors produced by pass 6 Test12= 5.90D-14 1.00D-09 XBig12= 2.52D-13 3.74D-08. 22 vectors produced by pass 7 Test12= 5.90D-14 1.00D-09 XBig12= 9.79D-16 3.91D-09. 5 vectors produced by pass 8 Test12= 5.90D-14 1.00D-09 XBig12= 1.50D-16 1.54D-09. 5 vectors produced by pass 9 Test12= 5.90D-14 1.00D-09 XBig12= 4.41D-16 1.61D-09. 5 vectors produced by pass 10 Test12= 5.90D-14 1.00D-09 XBig12= 8.40D-16 3.19D-09. 1 vectors produced by pass 11 Test12= 5.90D-14 1.00D-09 XBig12= 3.86D-16 1.62D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 756 with 111 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 280.098 -54.365 350.523 0.150 16.610 328.529 7.58913931e+00 3.75896145e+00 5.12723503e-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 -0.003804132 0.001647503 -0.001525990 0.001436527 -0.000509284 -0.002080537 -0.000906481 0.002448955 0.000725446 0.000681682 -0.002411552 0.000319658 0.002218888 0.001754212 0.004879068 0.003920045 -0.009777493 -0.006355119 0.000265814 0.000376421 -0.000211940 0.004342690 0.000612634 -0.005044781 0.004529061 0.003313649 0.006851871 -0.015769654 -0.012360015 -0.002659224 -0.006454557 0.016062462 0.002476819 -0.001926955 0.000531026 0.006166476 0.003009105 -0.002806662 -0.014835243 -0.000231846 -0.000046303 0.000053188 0.000295576 0.000033082 -0.000017721 0.000960119 -0.002721261 -0.001568806 -0.000029282 -0.000068223 -0.000073171 -0.000635436 -0.000313777 0.000173533 -0.000432942 0.000039319 -0.000059213 -0.001096887 0.000142268 0.000103046 0.008656047 0.008413130 -0.001631871 0.002701270 -0.007076578 0.009166733 0.000646239 0.004861392 0.005273750 0.000088995 -0.000053059 0.000080789 0.000116264 -0.000245789 0.000246758 -0.000076777 0.000113637 -0.000125253 0.001020930 0.001293285 -0.000677390 0.000014037 0.000248834 0.001041363 0.000012492 -0.000051256 -0.000074667 -0.000017604 0.000034302 -0.000136485 -0.000097096 0.000038723 -0.000130522 -0.004897935 -0.005358500 -0.000634812 0.000504490 0.000357586 -0.000214778 -0.000293147 0.001202306 -0.000247391 0.000959397 -0.000186097 0.000472387 0.000291064 0.000461122 0.000274028 0.016062462 0.004031794 (Enter /home/kwy/g16/l716.exe) Closed 1 1 1 -11104.8291913177 -11104.8291940007 -0.000002682984 -11104.8291941353 -0.000000134622 -11104.8291941415 -0.000000006197 -11104.8291941455 -0.000000004029 -11104.8291941458 -0.000000000271 -11104.8291941458 -0.000000000015 -11104.8291941 7 1.108782661087e+04 -3.473824900365e+04 8.428544184774e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15435038720 LenX= 15434296013 LenY= 15433931801 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) PT29482.900S 2021-12-21T23:03:22.000 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 0.123266 0.028023 0.219753 0.061237 -0.124857 -0.052799 0.260967 -0.137711 -0.308235 0.671572 0.052038 -0.527239 0.549125 -0.360939 0.214785 -0.505418 0.274724 1.277930 -0.394515 -0.458257 -0.467404 -0.396048 -0.00000 -485.30465 -485.30428 -485.29309 -485.29165 -63.29731 -63.29694 -63.28566 -63.28433 -57.12417 -57.12379 -57.12244 -57.12231 -57.12207 -57.12193 -57.11247 -57.11112 -57.11079 -57.11077 -57.10946 -57.10943 -19.69801 -19.67033 -19.65271 -19.65015 -10.69602 -10.67812 -10.64902 -10.64285 -10.63357 -10.58765 -10.58752 -10.57681 -10.57110 -10.56834 -10.55663 -10.55278 -10.54220 -8.98409 -8.98371 -8.97234 -8.97105 -6.81021 -6.80982 -6.80290 -6.80255 -6.80244 -6.80205 -6.79816 -6.79684 -6.79113 -6.79106 -6.78992 -6.78977 -2.84163 -2.84124 -2.83942 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0.31766 0.32062 0.32230 0.32521 0.33143 0.33627 0.34304 0.34729 0.35541 0.35933 0.36050 0.36876 0.37313 0.38080 0.38584 0.39260 0.40049 0.40742 0.41518 0.42120 0.42931 0.44019 0.44149 0.44586 0.44870 0.45561 0.46807 0.47064 0.47402 0.48433 0.48883 0.49127 0.49579 0.50477 0.51344 0.52217 0.52881 0.53453 0.54401 0.54983 0.55813 0.55933 0.56497 0.57575 0.58227 0.58838 0.60211 0.60671 0.61270 0.61885 0.61939 0.62279 0.62874 0.63440 0.63776 0.64477 0.64889 0.65281 0.65792 0.65962 0.66678 0.67166 0.67664 0.68099 0.68873 0.69387 0.69557 0.70003 0.70341 0.70438 0.70900 0.71064 0.71074 0.71407 0.71899 0.72023 0.73134 0.73656 0.74408 0.75034 0.75593 0.76532 0.77039 0.77507 0.78687 0.79524 0.80604 0.81571 0.82001 0.83345 0.84533 0.85529 0.85871 0.87537 0.88510 0.88916 0.90130 0.91147 0.91822 0.94459 0.94786 0.96390 0.97551 0.98344 1.00060 1.00392 1.02799 1.03964 1.04215 1.04819 1.07124 1.08635 1.09480 1.10154 1.10397 1.11980 1.13206 1.14435 1.16543 1.17406 1.17828 1.20454 1.20913 1.22212 1.23896 1.25538 1.25958 1.27007 1.28667 1.29370 1.34648 1.36591 1.38394 1.39469 1.40269 1.42338 1.43171 1.44446 1.44907 1.45299 1.46810 1.49061 1.49519 1.49933 1.51198 1.51498 1.53381 1.54295 1.55689 1.56111 1.57865 1.58264 1.59164 1.60583 1.60931 1.61760 1.62630 1.62905 1.63209 1.64878 1.64899 1.66047 1.67409 1.68249 1.69212 1.71197 1.71606 1.72414 1.73566 1.74920 1.75815 1.77487 1.78527 1.80346 1.80752 1.81952 1.84108 1.85695 1.86443 1.87159 1.88327 1.90597 1.93159 1.93571 1.94396 1.94580 1.94805 1.95653 1.95862 1.96211 1.96412 1.96885 1.97022 1.97433 1.98900 1.99126 2.00333 2.00838 2.02325 2.02602 2.02964 2.03727 2.04298 2.05601 2.05917 2.06521 2.07855 2.09403 2.11530 2.12033 2.12216 2.13300 2.14629 2.15620 2.16402 2.18101 2.20120 2.24187 2.25948 2.28899 2.31514 2.33813 2.35385 2.37555 2.39619 2.40266 2.41426 2.41979 2.44733 2.45215 2.48032 2.51474 2.52578 2.53416 2.55414 2.57183 2.57388 2.58100 2.59134 2.59863 2.61592 2.62962 2.63903 2.65020 2.66064 2.66700 2.68521 2.69207 2.70263 2.72795 2.73449 2.76582 2.77223 2.80383 2.81350 2.82636 2.85245 2.87479 2.87863 2.88493 2.89667 2.90962 2.91739 2.92436 2.97105 2.97342 2.98281 2.99554 3.00449 3.04956 3.06306 3.09786 3.10042 3.11418 3.11947 3.14160 3.16088 3.16455 3.20579 3.24611 3.27351 3.30721 3.31000 3.32017 3.33743 3.36701 3.37380 3.39909 3.43849 3.44474 3.47696 3.49028 3.57776 3.60169 3.65461 3.65831 3.68840 3.70853 3.78799 3.81404 3.83623 3.84474 3.85134 3.89211 3.95765 4.01494 4.05517 4.11071 4.14342 4.15767 4.17276 4.19702 4.22115 4.29969 4.30580 4.30651 4.30713 4.31049 4.31130 4.31281 4.31766 4.32030 4.32838 4.33021 4.33650 4.34547 4.35788 4.37106 4.37838 4.38312 4.40388 4.40723 4.41688 4.43029 4.43348 4.52519 4.85020 5.00612 5.01324 5.04614 5.10667 5.15025 5.25956 5.32942 5.38941 5.51439 5.81101 5.86582 5.93476 6.54639 6.68880 6.71424 6.83819 7.57435 7.57968 7.58321 7.58590 7.59342 7.59461 7.61326 7.63234 7.63848 7.63886 7.64493 7.70576 14.33144 23.58360 23.78222 23.82617 23.86068 23.94628 23.95422 23.97323 23.99232 24.00939 24.05842 24.08814 24.18212 24.24793 48.13787 48.24754 48.26219 48.37732 49.97962 50.02563 50.03074 50.11231 290.73312 290.73437 290.74065 290.74295 290.74885 290.75012 290.77045 290.78609 290.79501 290.79899 290.80575 290.868791020 .625221020 .764211020 .784811020 .92719 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 -0.031650 -0.140836 0.225260 -0.116219 -0.115679 -0.076447 -0.193647 -0.116359 -0.315647 0.100905 -0.122177 -0.518821 0.554012 0.167777 0.169302 -0.357213 0.184748 0.232193 0.203655 -0.331956 0.249757 0.256483 -0.511544 0.179218 0.172589 0.178363 0.245468 -0.231958 0.175749 0.163648 0.170087 1.280765 -0.399751 -0.461664 -0.470880 -0.397530 -0.00000 8.21854629e+00 3.61346397e+00 4.79921925e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 20.8895 9.1845 1.2198 22.8520 -178.6265 -173.7556 -174.4209 16.7165 2.2468 15.9996 -3.0255 1.8454 1.1801 16.7165 2.2468 15.9996 -104.0869 -0.4844 30.3346 16.5955 -8.9844 10.3771 27.8169 13.1832 15.2303 50.5268 -8139.8514 -3889.0063 -2174.2071 33.4862 -43.5471 112.7255 163.4443 69.1860 99.5689 -1836.2308 -1463.0998 -876.3874 169.8083 -7.7534 22.7059 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -11104.8291941 5.297E-9 4.785E-6 -3.3430764,1.6034488,1.7396276,11.8127809,1.4220648,12.3554443 C01 [X(C13H14Br4O4Sn1)] 8.0424713 3.9256112 0.8603385 0.000006059 0.000008070 0.000002990 0.000000468 0.000005989 0.000004713 0.000000834 0.000000578 0.000004217 0.000003113 0.000002564 0.000001843 0.000001488 0.000001953 -0.000000490 -0.000005414 0.000004147 -0.000001590 0.000000996 0.000001350 -0.000002646 -0.000003419 -0.000002685 -0.000002428 0.000003534 0.000001790 -0.000005083 -0.000015172 0.000007218 -0.000008151 -0.000001928 -0.000006613 0.000002940 -0.000006502 0.000000280 -0.000008198 -0.000002174 -0.000003998 0.000005439 0.000000546 0.000008673 0.000001786 0.000003001 0.000007276 0.000005972 0.000002897 0.000003651 0.000007643 0.000001040 -0.000002325 0.000002568 -0.000001022 -0.000001555 -0.000004364 -0.000003079 -0.000002127 -0.000002050 -0.000005444 -0.000004920 -0.000003841 -0.000004485 0.000006699 -0.000007488 0.000007188 0.000006287 -0.000004588 0.000002651 -0.000006090 -0.000005076 -0.000002756 -0.000007016 -0.000004255 -0.000003463 -0.000005146 -0.000008055 -0.000002707 -0.000004437 -0.000007179 -0.000001412 0.000008023 -0.000003419 0.000005129 -0.000000557 0.000007340 0.000005586 -0.000000610 0.000009385 0.000003742 -0.000001590 0.000006016 0.000004399 -0.000002063 0.000007571 0.000001563 -0.000003191 0.000003496 0.000000670 -0.000000759 0.000001280 0.000001945 -0.000004117 0.000002213 -0.000002218 -0.000006611 -0.000003188 0.000004347 -0.000008136 0.000004677 658.4627 AuxInfo=1/1/N:20,28,2,1,4,7,5,3,6,11,10,13,8,12,23,16,9,22;33;34;35;36;32/E:(14,15);;;;;/CRV:3.3,4.3,5.3,7.3,8.3,9.3,12.3,14-1,15-1,18.2;;;;;/rA:36C3C3C3C3C3C3CCOCCOC3HHOHHHCHH2OHHHHCHHHSn6BrBrBrBr/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s6s10;;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s10s11;s13;s20;s20;s20;s11;s16;s28;s28;s28;s12s23;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:20,28,2,1,4,7,5,3,6,11,10,13,8,12,23,16,9,22;33;34;35;36;32/E:(14,15);;;;;/CRV:3.3,4.3,5.3,7.3,8.3,9.3,12.3,14-1,15-1,18.2;;;;;/rA:36C3C3C3C3C3C3CCOCCOC3HHOHHHCHH2OHHHHCHHHSn6BrBrBrBr/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s6s10;;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s10s11;s13;s20;s20;s20;s11;s16;s28;s28;s28;s12s23;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_TS2_alt.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 R38 R39 1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 10 10 10 11 11 12 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 22 27 13 32 23 28 24 25 26 32 29 30 31 33 34 35 36 1.3706 1.4111 1.0844 1.4051 1.0825 1.4019 1.3336 1.3851 1.0819 1.4095 1.5054 1.4346 1.5372 1.0947 1.09 1.4363 1.5227 1.5218 1.3316 1.4042 1.0861 1.27 1.4311 1.0875 1.2579 2.3098 1.2568 1.427 1.089 1.0913 1.091 2.265 1.087 1.0926 1.0925 2.5536 2.5871 2.5996 2.5485 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 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 9 11 21 6 6 6 10 22 13 8 8 12 3 8 8 8 24 24 25 13 16 16 16 29 29 30 12 12 12 12 12 23 23 23 23 33 33 33 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 10 10 11 11 11 11 11 12 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 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 22 21 22 10 22 27 27 27 32 12 23 23 28 24 25 26 25 26 26 32 29 30 31 30 31 31 23 33 34 35 36 33 34 35 36 34 35 36 36 36 120.9953 119.9637 119.0366 119.3563 121.861 118.7617 120.2687 115.7892 123.9406 120.4259 120.709 118.8651 119.3566 119.1481 121.4798 119.4984 117.0583 123.4238 115.4671 110.2969 109.0487 106.6857 107.5838 107.44 112.0876 110.5827 111.3591 109.064 104.4394 109.0973 122.7664 130.5632 111.5984 113.7507 116.9378 102.5725 132.0584 117.3328 116.7407 111.1394 95.977 90.4798 120.9712 119.0056 120.016 118.7476 109.7758 108.9804 109.9526 109.6058 109.2414 109.2706 92.5802 105.6294 110.8201 110.6203 109.6724 109.7173 110.2777 56.8479 97.7068 84.1563 83.3673 155.1848 154.5441 84.8714 83.4606 98.3383 93.8529 93.5497 107.1001 94.6186 94.2679 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A74 A75 34 34 32 32 35 35 12 12 -1 -2 167.5235 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.1834 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 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 8 9 9 21 21 32 32 13 13 13 13 13 8 12 3 3 3 13 13 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 9 10 10 10 10 12 12 12 12 12 12 12 13 13 16 16 16 23 23 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 10 11 11 11 11 13 13 32 32 32 32 32 23 23 28 28 28 32 32 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 22 6 27 6 27 8 23 23 33 34 35 36 32 32 29 30 31 12 33 34 35 36 -0.7124 -179.0206 178.5195 0.2113 -2.1613 179.3895 178.5998 0.1505 2.648 -177.7924 -178.991 0.5685 -1.6897 178.3836 178.7883 -1.1384 176.6637 -3.7948 -1.1991 177.3901 178.7289 -2.6819 3.1011 -178.5536 -175.4541 2.8912 127.5671 -111.4204 6.3391 -53.8748 67.1378 -175.1027 -163.6346 -99.8432 13.2151 17.9826 81.7739 -165.1677 81.7114 -40.2213 -161.6956 -41.2358 -163.1685 75.3572 -156.2731 81.7942 -39.68 -53.5116 69.2849 -174.2001 117.8108 -63.1693 -5.8825 173.1374 -119.3881 59.6318 63.9395 -56.1096 -175.8556 -174.8877 65.0633 -54.6827 -58.3957 -178.4448 61.8092 13.4056 -178.0027 -62.5365 -4.7065 178.3098 -172.8012 10.215 176.2677 -2.7424 1.5734 -177.6331 89.2535 -84.9299 0.8857 -176.2301 2.7994 -177.6155 63.6749 -58.9575 -1.5763 0.2534 -87.937 84.7549 178.132 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.02467 0.00323 0.00340 0.00564 0.00594 0.00911 0.01005 0.01222 0.01398 0.01468 0.01484 0.01790 0.01968 0.02000 0.02045 0.02115 0.02184 0.02345 0.02468 0.02580 0.02868 0.02997 0.03452 0.03767 0.04085 0.04373 0.04433 0.04499 0.04713 0.04963 0.05266 0.05710 0.06143 0.06472 0.06718 0.07070 0.08261 0.08609 0.08660 0.08830 0.08964 0.09447 0.09630 0.10231 0.10498 0.10543 0.10828 0.11149 0.11719 0.12282 0.12565 0.12694 0.12755 0.13442 0.13525 0.14624 0.14841 0.15605 0.17059 0.17421 0.18485 0.18880 0.19081 0.19321 0.19676 0.20356 0.22444 0.22533 0.24153 0.26122 0.28224 0.29121 0.30303 0.30798 0.33625 0.33885 0.34134 0.34240 0.34359 0.34666 0.34910 0.35080 0.35494 0.35527 0.35995 0.36130 0.36389 0.36474 0.36712 0.37222 0.38141 0.39879 0.40135 0.42134 0.43883 0.46146 0.47021 0.48679 0.51525 0.53487 0.62213 0.63776 R23 R22 D72 D69 D66 1 0.61429 -0.38866 0.30688 -0.24940 0.22182 D68 D37 D34 A38 D33 Angle between quadratic step and forces= 67.95 degrees. 1 2 0.00018201 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 2.59012 2.66663 2.04927 2.65520 2.04571 2.64917 2.52011 2.61742 2.04452 2.66360 2.84474 2.71108 2.90496 2.06876 2.05988 2.71416 2.87745 2.87579 2.51640 2.65350 2.05244 2.39991 2.70438 2.05516 2.37706 4.36486 2.37494 2.69665 2.05796 2.06218 2.06177 4.28026 2.05405 2.06465 2.06456 4.82556 4.88894 4.91255 4.81605 2.11177 2.09376 2.07758 2.08316 2.12688 2.07278 2.09908 2.02090 2.16317 2.10183 2.10677 2.07459 2.08317 2.07953 2.12022 2.08564 2.04305 2.15415 2.01528 1.92504 1.90326 1.86202 1.87769 1.87518 1.95630 1.93003 1.94358 1.90353 1.82281 1.90411 2.14268 2.27876 1.94776 1.98532 2.04095 1.79023 2.30485 2.04784 2.03751 1.93975 1.67511 1.57917 2.11135 2.07704 2.09467 2.07254 1.91595 1.90207 1.91904 1.91298 1.90662 1.90713 1.61583 1.84358 1.93418 1.93069 1.91414 1.91493 1.92471 0.99218 1.70531 1.46880 1.45503 2.70849 2.69730 1.48128 1.45666 1.71633 1.63804 1.63275 1.86925 1.65141 1.64529 2.92384 3.04007 -0.01243 -3.12450 3.11575 0.00369 -0.03772 3.13094 3.11715 0.00263 0.04622 -3.10306 -3.12398 0.00992 -0.02949 3.11338 3.12044 -0.01987 3.08336 -0.06623 -0.02093 3.09604 3.11941 -0.04681 0.05412 -3.11635 -3.06225 0.05046 2.22647 -1.94465 0.11064 -0.94029 1.17178 -3.05612 -2.85596 -1.74259 0.23065 0.31386 1.42722 -2.88272 1.42613 -0.70199 -2.82212 -0.71970 -2.84783 1.31523 -2.72748 1.42758 -0.69255 -0.93395 1.20925 -3.04037 2.05619 -1.10251 -0.10267 3.02182 -2.08372 1.04077 1.11595 -0.97930 -3.06926 -3.05237 1.13557 -0.95439 -1.01920 -3.11445 1.07877 0.23397 -3.10673 -1.09147 -0.08214 3.11209 -3.01595 0.17829 3.07645 -0.04786 0.02746 -3.10028 1.55777 -1.48231 0.01546 -3.07580 0.04886 -3.09998 1.11134 -1.02900 -0.02751 0.00442 -1.53479 1.47925 3.10899 -0.00000 -0.00000 0.00000 0.00000 -0.00000 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 0.00001 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 0.00001 -0.00000 -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 0.00001 -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 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 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 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 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 -0.00001 -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 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0.00018 0.00017 0.00018 0.00018 0.00021 0.00021 0.00021 0.00002 -0.00003 0.00001 -0.00004 -0.00004 0.00001 0.00001 -0.00005 -0.00001 0.00001 -0.00004 -0.00008 -0.00004 -0.00017 0.00005 0.00001 0.00005 0.00005 0.00005 -0.00001 -0.00012 -0.00013 -0.00005 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00003 0.00000 -0.00004 -0.00005 -0.00000 -0.00002 0.00005 0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00006 -0.00000 -0.00000 -0.00000 -0.00001 0.00003 0.00003 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 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00002 -0.00000 0.00001 0.00003 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00005 -0.00001 -0.00003 0.00002 -0.00001 -0.00000 0.00005 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00000 -0.00002 0.00004 -0.00005 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00010 -0.00003 0.00002 -0.00003 -0.00002 0.00002 0.00002 0.00002 0.00000 0.00001 -0.00005 -0.00003 0.00007 -0.00004 0.00004 0.00003 0.00001 -0.00001 -0.00011 -0.00008 -0.00007 -0.00005 0.00005 0.00003 0.00006 0.00004 -0.00008 -0.00003 -0.00006 -0.00001 0.00000 -0.00002 0.00002 0.00004 -0.00003 -0.00001 0.00007 0.00005 0.00005 0.00003 -0.00005 -0.00003 -0.00002 -0.00003 -0.00001 0.00001 -0.00001 -0.00002 -0.00000 0.00001 0.00000 0.00002 -0.00000 -0.00006 -0.00001 -0.00001 -0.00006 -0.00002 -0.00002 -0.00007 -0.00003 0.00000 0.00002 0.00000 0.00016 0.00012 0.00014 0.00009 0.00014 0.00010 0.00017 0.00018 0.00018 0.00017 0.00018 0.00018 0.00021 0.00021 0.00021 0.00002 -0.00003 0.00001 -0.00004 -0.00004 0.00001 0.00001 -0.00005 -0.00001 0.00001 -0.00004 -0.00008 -0.00004 -0.00017 0.00005 0.00001 0.00005 0.00005 0.00005 -0.00001 -0.00012 -0.00013 -0.00005 -0.00008 2.59012 2.66664 2.04927 2.65520 2.04571 2.64917 2.52010 2.61742 2.04451 2.66360 2.84475 2.71107 2.90496 2.06876 2.05988 2.71416 2.87746 2.87580 2.51639 2.65353 2.05245 2.39987 2.70433 2.05516 2.37704 4.36490 2.37495 2.69665 2.05796 2.06218 2.06177 4.28020 2.05405 2.06465 2.06456 4.82554 4.88896 4.91258 4.81607 2.11176 2.09377 2.07758 2.08316 2.12688 2.07278 2.09909 2.02090 2.16317 2.10183 2.10677 2.07459 2.08316 2.07953 2.12022 2.08565 2.04304 2.15416 2.01526 1.92504 1.90327 1.86205 1.87767 1.87519 1.95630 1.93002 1.94359 1.90357 1.82280 1.90408 2.14270 2.27875 1.94776 1.98537 2.04096 1.79023 2.30484 2.04785 2.03752 1.93975 1.67511 1.57915 2.11139 2.07699 2.09468 2.07254 1.91595 1.90207 1.91903 1.91298 1.90663 1.90713 1.61584 1.84358 1.93418 1.93068 1.91415 1.91493 1.92471 0.99219 1.70527 1.46890 1.45501 2.70851 2.69727 1.48127 1.45669 1.71635 1.63806 1.63275 1.86926 1.65136 1.64526 2.92391 3.04004 -0.01239 -3.12447 3.11576 0.00368 -0.03783 3.13085 3.11709 0.00258 0.04627 -3.10303 -3.12392 0.00997 -0.02957 3.11335 3.12039 -0.01988 3.08337 -0.06625 -0.02091 3.09608 3.11938 -0.04682 0.05420 -3.11630 -3.06220 0.05049 2.22641 -1.94468 0.11062 -0.94032 1.17177 -3.05611 -2.85597 -1.74261 0.23064 0.31387 1.42723 -2.88270 1.42613 -0.70205 -2.82213 -0.71971 -2.84789 1.31521 -2.72750 1.42751 -0.69258 -0.93395 1.20927 -3.04036 2.05635 -1.10239 -0.10253 3.02191 -2.08358 1.04087 1.11613 -0.97912 -3.06908 -3.05219 1.13575 -0.95422 -1.01899 -3.11424 1.07899 0.23399 -3.10676 -1.09146 -0.08218 3.11205 -3.01594 0.17829 3.07640 -0.04788 0.02747 -3.10033 1.55769 -1.48235 0.01529 -3.07574 0.04887 -3.09993 1.11138 -1.02895 -0.02752 0.00430 -1.53492 1.47920 3.10891 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.000746 0.000182 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.716314e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 10 10 10 11 11 12 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 22 27 13 32 23 28 24 25 26 32 29 30 31 33 34 35 36 1.3706 1.4111 1.0844 1.4051 1.0825 1.4019 1.3336 1.3851 1.0819 1.4095 1.5054 1.4346 1.5372 1.0947 1.09 1.4363 1.5227 1.5218 1.3316 1.4042 1.0861 1.27 1.4311 1.0875 1.2579 2.3098 1.2568 1.427 1.089 1.0913 1.091 2.265 1.087 1.0926 1.0925 2.5536 2.5871 2.5996 2.5485 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 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 9 11 21 6 6 6 10 22 13 8 8 12 3 8 8 8 24 24 25 13 16 16 16 29 29 30 12 12 12 12 12 23 23 23 23 33 33 33 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 10 10 11 11 11 11 11 12 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 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 22 21 22 10 22 27 27 27 32 12 23 23 28 24 25 26 25 26 26 32 29 30 31 30 31 31 23 33 34 35 36 33 34 35 36 34 35 36 36 36 120.9953 119.9637 119.0366 119.3563 121.861 118.7617 120.2687 115.7892 123.9406 120.4259 120.709 118.8651 119.3566 119.1481 121.4798 119.4984 117.0583 123.4238 115.4671 110.2969 109.0487 106.6857 107.5838 107.44 112.0876 110.5827 111.3591 109.064 104.4394 109.0973 122.7664 130.5632 111.5984 113.7507 116.9378 102.5725 132.0584 117.3328 116.7407 111.1394 95.977 90.4798 120.9712 119.0056 120.016 118.7476 109.7758 108.9804 109.9526 109.6058 109.2414 109.2706 92.5802 105.6294 110.8201 110.6203 109.6724 109.7173 110.2777 56.8479 97.7068 84.1563 83.3673 155.1848 154.5441 84.8714 83.4606 98.3383 93.8529 93.5497 107.1001 94.6186 94.2679 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A74 34 32 35 12 -1 167.5235 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 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 8 9 9 21 21 32 32 13 13 13 13 13 8 12 3 3 3 13 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 9 10 10 10 10 12 12 12 12 12 12 12 13 13 16 16 16 23 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 10 11 11 11 11 13 13 32 32 32 32 32 23 23 28 28 28 32 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 22 6 27 6 27 8 23 23 33 34 35 36 32 32 29 30 31 12 33 34 35 -0.7124 -179.0206 178.5195 0.2113 -2.1613 179.3895 178.5998 0.1505 2.648 -177.7924 -178.991 0.5685 -1.6897 178.3836 178.7883 -1.1384 176.6637 -3.7948 -1.1991 177.3901 178.7289 -2.6819 3.1011 -178.5536 -175.4541 2.8912 127.5671 -111.4204 6.3391 -53.8748 67.1378 -175.1027 -163.6346 -99.8432 13.2151 17.9826 81.7739 -165.1677 81.7114 -40.2213 -161.6956 -41.2358 -163.1685 75.3572 -156.2731 81.7942 -39.68 -53.5116 69.2849 -174.2001 117.8108 -63.1693 -5.8825 173.1374 -119.3881 59.6318 63.9395 -56.1096 -175.8556 -174.8877 65.0633 -54.6827 -58.3957 -178.4448 61.8092 13.4056 -178.0027 -62.5365 -4.7065 178.3098 -172.8012 10.215 176.2677 -2.7424 1.5734 -177.6331 89.2535 -84.9299 0.8857 -176.2301 2.7994 -177.6155 63.6749 -58.9575 -1.5763 0.2534 -87.937 84.7549 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.370633 0.000000 2.396060 1.405072 0.000000 2.784236 2.434176 1.401879 0.000000 2.436546 2.811840 2.418754 1.385080 0.000000 1.411121 2.421141 2.786216 2.412338 1.409515 0.000000 3.828187 4.315748 3.789988 2.493136 1.505373 2.543409 0.000000 4.490990 5.204905 4.866487 3.675322 2.572812 3.134976 1.537240 0.000000 4.585512 5.598991 5.589731 4.566733 3.243510 3.232725 2.467070 1.436274 0.000000 3.779374 4.983065 5.294260 4.543136 3.173458 2.594004 2.977603 2.430295 1.331623 0.000000 2.427200 3.699357 4.218855 3.750807 2.504526 1.434643 2.987765 3.036938 2.485309 1.404172 0.000000 4.342096 5.111890 5.128500 4.418230 3.515559 3.426630 3.468290 2.423252 2.656727 2.885799 3.230132 0.000000 4.395435 4.993610 4.693808 3.718805 2.884121 3.295189 2.515447 1.522683 2.410414 3.038152 3.388654 1.257885 0.000000 1.084428 2.130573 3.383529 3.868562 3.413863 2.157017 4.695795 5.179718 5.013505 3.983794 2.610956 4.761337 5.053731 0.000000 2.148714 1.082541 2.147064 3.405091 3.893946 3.413909 5.397467 6.264446 6.613443 5.910632 4.575182 5.981049 5.966497 2.483766 0.000000 3.577216 2.320150 1.333585 2.414818 3.661032 4.117368 4.907780 6.017736 6.855416 6.618878 5.547836 6.226119 5.752426 4.448293 2.518784 0.000000 3.866139 3.418213 2.164462 1.081911 2.129743 3.389099 2.666517 3.885960 4.996364 5.223438 4.628337 4.897110 3.986517 4.950451 4.300651 2.704790 0.000000 4.185512 4.780609 4.371236 3.158658 2.146611 2.900120 1.094742 2.127898 2.547899 2.974959 3.079888 4.255965 3.419126 4.955079 5.840488 5.500571 3.348088 0.000000 4.563799 4.777201 3.945812 2.545088 2.127306 3.423446 1.090040 2.136288 3.342872 4.028190 4.049817 4.056414 2.908234 5.525729 5.830927 4.847892 2.253096 1.761232 0.000000 5.980661 6.608356 6.094018 4.784846 3.874837 4.619246 2.526469 1.521803 2.338549 3.625290 4.471794 3.445449 2.480064 6.694161 7.677336 7.131260 4.698006 2.853929 2.584927 0.000000 4.537749 5.826776 6.270196 5.585346 4.216423 3.504637 3.979637 3.348140 2.004395 1.086107 2.129113 3.636791 3.963904 4.527525 6.683860 7.602080 6.283871 3.806922 5.019881 4.318486 0.000000 3.348819 4.562352 5.035943 4.513161 3.286103 2.447785 3.504651 2.895116 2.179057 1.269976 1.431097 2.232503 2.832410 3.424966 5.394820 6.325318 5.302008 3.820957 4.499775 4.231466 1.841998 0.000000 4.936448 5.218609 4.647652 3.680757 3.291784 4.006404 2.998925 2.398718 3.574899 4.251461 4.431827 2.177924 1.256762 5.716926 6.142649 5.480153 3.680580 4.036112 2.953086 2.931667 5.209731 3.998082 0.000000 6.326823 6.749283 6.035285 4.697349 4.074188 5.048351 2.795347 2.150191 3.298429 4.512135 5.170203 3.833308 2.698107 7.146290 7.801621 6.920892 4.389593 3.315994 2.427402 1.089027 5.302346 4.973920 2.648491 0.000000 6.343205 7.000062 6.485215 5.140797 4.199291 4.948309 2.721029 2.141723 2.604579 3.843664 4.726683 4.350530 3.426950 7.045090 8.081943 7.533991 5.022959 2.624058 2.776289 1.091257 4.414848 4.709417 3.932777 1.781672 0.000000 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7.151750 7.285075 5.621071 2.548546 4.104025 3.774928 3.773480 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:20,28,2,1,4,7,5,3,6,11,10,13,8,12,23,16,9,22;33;34;35;36;32/E:(14,15);;;;;/CRV:3.3,4.3,5.3,7.3,8.3,9.3,12.3,14-1,15-1,18.2;;;;;/rA:36C3C3C3C3C3C3CCOCCOC3HHOHHHCHH2OHHHHCHHHSn6BrBrBrBr/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s6s10;;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s10s11;s13;s20;s20;s20;s11;s16;s28;s28;s28;s12s23;s32;s32;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1692156 0.1013436 0.0871257 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= 579 579 579 579 579 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -11104.8291941458 -11104.8291941 1 1.108782660660e+04 -3.473824903839e+04 8.428544223777e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15435038720 LenX= 15434296013 LenY= 15433931801 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. 10820 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= 1.94D+02 6.68D+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= 1.93D+01 5.57D-01. 108 vectors produced by pass 2 Test12= 5.90D-14 1.00D-09 XBig12= 4.19D-01 8.78D-02. 108 vectors produced by pass 3 Test12= 5.90D-14 1.00D-09 XBig12= 2.16D-02 2.26D-02. 108 vectors produced by pass 4 Test12= 5.90D-14 1.00D-09 XBig12= 1.88D-04 2.66D-03. 108 vectors produced by pass 5 Test12= 5.90D-14 1.00D-09 XBig12= 9.81D-07 1.54D-04. 89 vectors produced by pass 6 Test12= 5.90D-14 1.00D-09 XBig12= 3.81D-09 9.09D-06. 23 vectors produced by pass 7 Test12= 5.90D-14 1.00D-09 XBig12= 1.41D-11 5.15D-07. 3 vectors produced by pass 8 Test12= 5.90D-14 1.00D-09 XBig12= 5.74D-14 2.92D-08. 3 vectors produced by pass 9 Test12= 5.90D-14 1.00D-09 XBig12= 7.06D-16 3.06D-09. 3 vectors produced by pass 10 Test12= 5.90D-14 1.00D-09 XBig12= 1.09D-15 1.95D-09. 3 vectors produced by pass 11 Test12= 5.90D-14 1.00D-09 XBig12= 2.01D-15 3.88D-09. 2 vectors produced by pass 12 Test12= 5.90D-14 1.00D-09 XBig12= 1.59D-15 4.00D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 774 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 324.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 287.120 -52.116 366.894 3.872 21.955 320.638 274.221 -50.141 359.144 2.985 21.729 328.296 (Enter /home/kwy/g16/l716.exe) PT14638S 2021-12-21T23:18:39.000 -485.30465 -485.30428 -485.29309 -485.29165 -63.29731 -63.29694 -63.28566 -63.28433 -57.12417 -57.12379 -57.12244 -57.12231 -57.12207 -57.12193 -57.11247 -57.11112 -57.11079 -57.11077 -57.10946 -57.10943 -19.69801 -19.67033 -19.65271 -19.65015 -10.69602 -10.67812 -10.64902 -10.64285 -10.63357 -10.58765 -10.58752 -10.57681 -10.57110 -10.56834 -10.55663 -10.55278 -10.54220 -8.98409 -8.98371 -8.97234 -8.97105 -6.81021 -6.80982 -6.80290 -6.80255 -6.80244 -6.80205 -6.79816 -6.79684 -6.79113 -6.79106 -6.78992 -6.78977 -2.84163 -2.84124 -2.83942 -2.83904 -2.83900 -2.83859 -2.83265 -2.83264 -2.83227 -2.83227 -2.82960 -2.82829 -2.82737 -2.82731 -2.82611 -2.82599 -2.82119 -2.82119 -2.81996 -2.81995 -1.26247 -1.24016 -1.21561 -1.13736 -1.00715 -0.97628 -0.93441 -0.88692 -0.86803 -0.84539 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290.868791020 .625221020 .764211020 .784811020 .92719 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 -0.031650 -0.140836 0.225259 -0.116219 -0.115679 -0.076447 -0.193648 -0.116359 -0.315646 0.100904 -0.122177 -0.518821 0.554013 0.167777 0.169302 -0.357213 0.184748 0.232193 0.203655 -0.331956 0.249757 0.256483 -0.511544 0.179218 0.172589 0.178363 0.245468 -0.231957 0.175749 0.163648 0.170087 1.280766 -0.399751 -0.461664 -0.470881 -0.397530 -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 0.136127 0.028466 0.225259 0.068529 -0.115679 -0.076447 0.242200 -0.116359 -0.315646 0.607145 0.123291 -0.518821 0.554013 -0.357213 0.198214 -0.511544 0.277527 1.280766 -0.399751 -0.461664 -0.470881 -0.397530 0.00000 8.21854619e+00 3.61346451e+00 4.79920206e-01 2.87119504e+02 -5.21164053e+01 3.66894154e+02 3.87188281e+00 2.19545632e+01 3.20638299e+02 -761.6619 -0.0101 -0.0089 -0.0029 2.5474 5.5266 8.8766 19.3977 29.0248 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -761.6617 17.4128 28.7967 35.9834 47.2906 56.4626 70.5569 83.6799 90.9599 93.3790 99.0772 101.7680 127.8682 139.2392 153.5046 177.8901 181.0860 190.0184 201.5186 222.7552 230.6726 231.2736 233.5866 251.2079 266.4843 275.6381 299.3201 319.6861 337.2074 354.1117 364.4013 412.1593 428.4795 455.8716 502.6256 524.3073 542.1558 559.4693 605.9225 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