Gaussian 16 GINC-GATCHAN83 AARTIGAS OPT ES64L-G16RevA.03 26-Oct-2026 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 47 47 109 109 495 (5D, 7F) def2SVP 135 135 135 135 135 135 135 135 135 135 135 135 135 135 135 135 135 135 135 135 135 135 135 135 135 135 135 C1[X(C20H19NO5S2)] C1[X(C20H19NO5S2)] C1[X(C20H19NO5S2)] C1[X(C20H19NO5S2)] C1[X(C20H19NO5S2)] C1[X(C20H19NO5S2)] C1[X(C20H19NO5S2)] C1[X(C20H19NO5S2)] C1[X(C20H19NO5S2)] C1[X(C20H19NO5S2)] C1[X(C20H19NO5S2)] C1[X(C20H19NO5S2)] C1[X(C20H19NO5S2)] C1[X(C20H19NO5S2)] C1[X(C20H19NO5S2)] C1[X(C20H19NO5S2)] C1[X(C20H19NO5S2)] C1[X(C20H19NO5S2)] C1[X(C20H19NO5S2)] C1[X(C20H19NO5S2)] C1[X(C20H19NO5S2)] C1[X(C20H19NO5S2)] C1[X(C20H19NO5S2)] C1[X(C20H19NO5S2)] C1[X(C20H19NO5S2)] C1[X(C20H19NO5S2)] C1[X(C20H19NO5S2)] RB3LYP def2SVP FOpt #P B3LYP/def2svp opt freq=noraman Integral(Grid=Ultrafine) EmpiricalDispersion=GD3BJ 398.34769999999986 0 1 AuxInfo=1/0/N:1;2;3;6;8;11;12;14;17;21;24;28;30;32;33;34;37;38;41;44;5;15;16;22;23;43;13;29;4;7;9;10;18;19;20;25;26;27;31;35;36;39;40;42;45;46;47/rA:47nC0C0C0H0N0C0H0C0H0H0C0C0S0C0O0O0C0H0H0H0C0O0O0C0H0H0H0C0S0C0H0C0C0C0H0H0C0C0H0H0C0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5591,-1.2279,-1.9107;-.7028,-2.2786,-1.5704;-.9967,-.0437,-2.3899;-1.1131,-3.2134,-1.1715;.6273,-2.2126,-1.684;.3913,.0368,-2.5125;.8901,.9471,-2.8482;1.1564,-1.0751,-2.1485;2.2483,-1.0285,-2.2048;-2.6377,-1.3263,-1.7734;1.742,1.1353,.4333;1.3313,-.0738,.8802;-.3794,-.2446,1.2894;2.1821,-1.2874,.8532;3.2972,-1.3288,.3847;1.533,-2.3385,1.3646;2.1119,-3.6224,1.1132;2.0581,-3.8256,.033;3.1579,-3.6515,1.4491;1.505,-4.3432,1.6736;3.1097,1.4031,-.1288;3.3028,1.596,-1.3039;4.0397,1.4161,.8203;5.3967,1.4397,.3693;5.6205,.5012,-.1591;5.5709,2.289,-.3067;6.0146,1.5274,1.2704;-.8592,1.3286,.6336;.5324,2.3818,.274;-2.118,1.7358,.3398;-2.202,2.7194,-.1331;-3.3679,.9943,.4613;-3.5477,-.1276,1.2976;-4.4611,1.3988,-.3376;-2.7581,-.4383,1.9813;-4.3505,2.2761,-.9806;-4.7517,-.8334,1.3002;-5.661,.6928,-.3334;-4.8644,-1.6982,1.9586;-6.4861,1.0233,-.9692;-5.8112,-.4356,.481;-6.7514,-.9916,.4856;-1.834,1.0791,-2.7246;-1.6072,2.4394,-3.1388;-1.1109,2.4818,-4.115;-2.5492,2.9932,-3.2231;-.9729,2.9741,-2.4226; g16 /aplic/Gaussian/g16_a03/g16/l1.exe "/sgetmp/1634980.1.llarga3d.q/Gau-419.inp" -scrdir="/sgetmp/1634980.1.llarga3d.q/" chk=int_6_ome_opt.chk nproc=16 mem=44GB #P B3LYP/def2svp opt freq=noraman Integral(Grid=Ultrafine) EmpiricalDi 1/18=20,19=15,26=4,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-5,75=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=4/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-5,75=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=4/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 OPT 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 12 12 12 1 14 12 1 12 1 1 12 12 32 12 16 16 12 1 1 1 12 16 16 12 1 1 1 12 32 12 1 12 12 12 1 1 12 12 1 1 12 1 16 12 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 31.9720718 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 31.9720718 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 1 2 0 1 0 1 1 0 0 0 0 0 0 0 1 1 1 0 0 0 0 1 1 1 0 0 0 1 0 0 0 1 1 0 0 1 1 0 1 0 0 1 1 1 -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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /aplic/Gaussian/g16_a03/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 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 2 2 3 3 5 5 6 6 8 11 11 11 12 12 13 14 14 16 17 17 17 21 21 23 24 24 24 28 28 30 30 31 32 32 33 33 34 34 37 37 38 38 41 43 44 44 44 2 3 10 4 5 6 43 8 18 7 8 9 12 21 29 13 14 28 15 16 17 18 19 20 22 23 24 25 26 27 29 30 31 32 47 33 34 35 37 36 38 39 41 40 41 42 44 45 46 47 1.3975 1.3958 1.0917 1.096 1.3366 1.3958 1.44 1.3378 2.7563 1.091 1.3978 1.0944 1.3529 1.5028 1.7442 1.7672 1.4824 1.7706 1.2102 1.3371 1.4307 1.1004 1.099 1.0964 1.2063 1.3289 1.4301 1.1 1.0994 1.0961 1.7818 1.3552 1.0946 1.4584 2.6109 1.4107 1.4132 1.0897 1.3956 1.0933 1.3923 1.0927 1.3971 1.0928 1.3996 1.0923 1.44 1.096 1.096 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 2 2 3 1 1 4 1 1 6 2 2 8 3 3 7 5 5 6 12 12 21 11 11 13 12 12 12 15 14 16 16 16 18 18 19 5 11 11 22 21 23 23 23 25 25 26 13 13 29 11 28 28 31 30 30 30 33 32 32 35 32 32 36 33 33 39 34 34 40 37 37 38 3 43 43 43 45 45 46 31 1 1 1 2 2 2 3 3 3 5 5 5 6 6 6 8 8 8 11 11 11 12 12 12 13 14 14 14 16 17 17 17 17 17 17 18 21 21 21 23 24 24 24 24 24 24 28 28 28 29 30 30 30 31 32 32 32 33 33 33 34 34 34 37 37 37 38 38 38 41 41 41 43 44 44 44 44 44 44 47 3 10 10 4 5 5 6 43 43 8 18 18 7 8 8 6 9 9 21 29 29 13 14 14 28 15 16 16 17 18 19 20 19 20 20 17 22 23 23 24 25 26 27 26 27 27 29 30 30 28 31 32 32 47 33 34 34 35 37 37 36 38 38 39 41 41 40 41 41 38 42 42 44 45 46 47 46 47 47 44 118.3346 120.4618 121.1764 120.0313 123.4971 116.4642 118.6671 120.4671 120.8543 117.7183 115.7691 120.5715 121.99 118.3973 119.5779 123.3847 116.66 119.9228 123.9918 117.2784 118.0156 117.1746 123.4629 118.7331 95.2032 124.3258 110.9726 124.6491 116.217 108.566 110.8071 106.0307 109.9835 110.6895 110.6809 121.9266 122.588 111.81 125.5952 116.0402 109.2956 110.9177 106.0864 109.3567 110.3855 110.7543 112.8478 126.793 120.2678 95.7842 115.7829 128.6992 115.282 115.4914 124.2591 118.0539 117.6606 120.4221 120.8761 118.6669 118.948 121.3189 119.7269 119.3609 120.6096 120.0266 119.7078 120.204 120.0882 119.2962 120.3535 120.3456 135.3863 111.3513 111.3513 111.3513 107.5275 107.5274 107.5274 104.6556 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 3 3 10 10 2 2 10 10 1 1 4 4 1 1 43 43 1 6 2 2 18 18 2 8 3 3 7 7 21 21 29 29 12 12 29 29 12 21 11 14 11 11 13 13 12 12 12 15 14 14 14 16 19 20 11 22 21 21 21 13 30 13 13 29 29 28 32 28 28 31 31 30 30 30 34 34 30 30 33 33 32 32 35 35 32 32 36 36 33 33 39 39 34 34 40 40 3 3 3 43 45 46 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 14 14 16 16 16 17 17 17 21 21 23 23 23 28 28 28 28 28 28 30 30 30 30 30 30 31 32 32 32 32 32 32 32 32 33 33 33 33 34 34 34 34 37 37 37 37 38 38 38 38 43 43 43 44 44 44 2 2 2 2 3 3 3 3 5 5 5 5 6 6 6 6 43 43 8 8 8 8 18 18 8 8 8 8 12 12 12 12 21 21 21 21 29 29 13 13 14 14 14 14 28 28 16 16 17 17 17 18 18 18 23 23 24 24 24 29 29 30 30 30 30 31 31 32 32 32 32 47 33 33 33 33 34 34 34 34 37 37 37 37 38 38 38 38 41 41 41 41 41 41 41 41 44 44 44 47 47 47 4 5 4 5 6 43 6 43 8 18 8 18 7 8 7 8 44 44 6 9 6 9 17 17 5 9 5 9 13 14 13 14 22 23 22 23 28 28 28 28 15 16 15 16 29 30 17 17 18 19 20 5 5 5 24 24 25 26 27 11 11 31 32 31 32 47 47 33 34 33 34 44 35 37 35 37 36 38 36 38 39 41 39 41 40 41 40 41 38 42 38 42 37 42 37 42 45 46 47 31 31 31 178.7126 -0.2628 0.5852 -178.3902 0.2387 -178.5405 178.3521 -0.4271 0.0348 153.1147 -178.9743 -25.8944 -177.855 -0.0102 0.9193 178.7641 174.7033 -4.0489 0.2179 178.1344 -151.5171 26.3994 -70.4749 81.7825 -0.2304 -178.082 177.6678 -0.1838 -171.5086 -0.7356 -1.4065 169.3664 107.6862 -73.2051 -62.3482 116.7605 -6.7258 163.9839 8.7857 -162.4394 -3.0739 179.4606 167.5637 -9.9018 -12.7704 163.73 165.7831 -11.6725 -65.906 54.9778 175.1283 -9.2284 -130.619 106.7635 169.945 -10.9785 -65.3193 55.3292 175.6637 12.2973 -164.4582 -175.3232 -1.2206 0.9424 175.045 60.1141 -114.7981 21.2809 -156.8016 -164.5919 17.3256 75.3732 6.0219 -176.156 -175.8886 1.9335 -2.8411 176.2497 178.9482 -1.9611 -179.9414 -0.5643 -2.0818 177.2954 -179.3906 0.6068 -0.3068 179.6907 -0.8464 179.9374 178.5266 -0.6896 0.8246 -179.9592 -179.178 0.0382 64.1423 -175.8577 -55.8577 -55.4782 -177.7143 66.7579 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 523 A 495 A 857 523 3135.0392336943 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 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. local minimum Step number 26 out of a maximum of 242 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.00292 0.00455 0.00471 0.00773 0.00983 0.01114 0.01265 0.01284 0.01428 0.01610 0.01683 0.01735 0.01772 0.01882 0.01908 0.01994 0.02025 0.02055 0.02105 0.02107 0.02118 0.02124 0.02129 0.02137 0.02139 0.02149 0.02175 0.02251 0.02325 0.02334 0.02463 0.02549 0.02673 0.02951 0.03111 0.04307 0.05275 0.06075 0.06778 0.07258 0.07778 0.09529 0.09757 0.10254 0.10660 0.11145 0.11417 0.11779 0.12658 0.13656 0.13845 0.15355 0.15948 0.15994 0.15998 0.15999 0.16000 0.16000 0.16005 0.16019 0.16022 0.16067 0.16187 0.17785 0.18478 0.19597 0.20987 0.21799 0.21989 0.22006 0.22246 0.22456 0.23477 0.24135 0.24610 0.24795 0.24921 0.24961 0.25018 0.25109 0.25384 0.25999 0.26516 0.27155 0.27772 0.27984 0.28757 0.29614 0.30467 0.32121 0.32647 0.33544 0.33679 0.33748 0.33801 0.34018 0.34087 0.34118 0.34132 0.34141 0.34226 0.34375 0.34447 0.34496 0.34498 0.34545 0.34571 0.34722 0.35086 0.35226 0.37578 0.38505 0.39008 0.40804 0.41025 0.41241 0.41550 0.41880 0.43781 0.44647 0.45000 0.45733 0.46090 0.46583 0.46690 0.53701 0.54756 0.55647 0.56615 0.58056 0.59843 0.63698 0.99693 1.02193 -7.83319759e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 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 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0.00036 0.00046 0.00030 2.62680 2.65413 2.06050 2.07040 2.53457 2.64781 2.54915 2.52215 5.15323 2.05699 2.64091 2.06807 2.55626 2.83679 3.30570 3.34174 2.80377 3.35200 2.28741 2.52469 2.70403 2.07985 2.07650 2.07184 2.28148 2.51123 2.70198 2.07880 2.07758 2.07134 3.37110 2.55506 2.06717 2.75887 5.49371 2.66222 2.66725 2.06109 2.63814 2.06365 2.63093 2.06490 2.63960 2.06499 2.64600 2.06440 2.67380 2.08561 2.07452 2.08355 2.06725 2.12513 2.09030 2.08403 2.16614 2.03293 2.06295 2.04557 2.17462 2.03816 2.11255 2.03416 2.14640 2.06066 2.07520 2.17108 2.03643 2.07508 2.16904 2.04327 2.05972 2.04730 2.15863 2.06702 1.65353 2.17025 1.93527 2.17673 2.03182 1.89129 1.93423 1.85075 1.92267 1.93109 1.93233 2.16179 2.14030 1.95336 2.18940 2.02669 1.90775 1.93610 1.85158 1.90883 1.92598 1.93301 1.96541 2.20792 2.10798 1.66390 2.03029 2.22420 2.02277 1.88449 2.15766 2.06427 2.06039 2.09754 2.10813 2.07690 2.07615 2.11222 2.09412 2.08545 2.10201 2.09567 2.08949 2.09851 2.09517 2.08452 2.09949 2.09911 2.06978 1.94555 1.85726 1.94409 1.90355 1.90205 1.91046 1.71958 3.11334 -0.01370 0.00611 -3.12092 0.00905 -3.12270 3.11698 -0.01477 0.00401 2.66784 -3.12342 -0.45959 -3.09099 0.00383 0.03996 3.13479 3.10490 -0.02615 0.01049 3.11434 -2.67507 0.42878 -1.27568 1.38919 -0.01441 -3.11749 3.08237 -0.02071 -2.99059 -0.00489 -0.01252 2.97317 1.90905 -1.24887 -1.06759 2.05767 -0.16831 2.82031 0.18711 -2.80702 -0.08419 3.10199 2.89985 -0.19715 -0.28875 2.78699 2.87541 -0.22140 -1.18104 0.93050 3.02848 -0.11569 -2.23436 1.90644 2.96230 -0.19617 -1.14306 0.96316 3.06350 0.28599 -2.79400 -3.03157 -0.01232 0.03926 3.05850 0.91332 -2.12034 0.50000 -2.59595 -2.76349 0.42375 1.58773 0.11741 -3.06242 -3.06973 0.03363 -0.03705 3.06458 -3.13558 -0.03395 -3.14144 -0.01047 -0.03764 3.09333 -3.12574 0.01098 -0.02452 3.11221 -0.01333 3.13984 3.11757 -0.01244 0.01307 -3.14009 -3.13340 -0.00339 1.09572 -3.11399 -1.03296 -0.87730 -3.03096 1.17176 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000007 0.001691 0.000487 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.879208e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 2 2 3 3 5 5 6 6 8 11 11 11 12 12 13 14 14 16 17 17 17 21 21 23 24 24 24 28 28 30 30 31 32 32 33 33 34 34 37 37 38 38 41 43 44 44 44 2 3 10 4 5 6 43 8 18 7 8 9 12 21 29 13 14 28 15 16 17 18 19 20 22 23 24 25 26 27 29 30 31 32 47 33 34 35 37 36 38 39 41 40 41 42 44 45 46 47 1.3901 1.4045 1.0904 1.0956 1.3412 1.4012 1.349 1.3347 2.7269 1.0885 1.3975 1.0944 1.3527 1.5012 1.7493 1.7684 1.4837 1.7738 1.2105 1.336 1.4309 1.1006 1.0988 1.0964 1.2073 1.3289 1.4298 1.1001 1.0994 1.0961 1.7839 1.3521 1.0939 1.4599 2.9064 1.4088 1.4114 1.0907 1.396 1.092 1.3922 1.0927 1.3968 1.0927 1.4002 1.0924 1.4149 1.1037 1.0978 1.1026 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 2 2 3 1 1 4 1 1 6 2 2 8 3 3 7 5 5 6 12 12 21 11 11 13 12 12 12 15 14 16 16 16 18 18 19 5 11 11 22 21 23 23 23 25 25 26 13 13 29 11 28 28 31 30 30 30 33 32 32 35 32 32 36 33 33 39 34 34 40 37 37 38 3 43 43 43 45 45 46 31 1 1 1 2 2 2 3 3 3 5 5 5 6 6 6 8 8 8 11 11 11 12 12 12 13 14 14 14 16 17 17 17 17 17 17 18 21 21 21 23 24 24 24 24 24 24 28 28 28 29 30 30 30 31 32 32 32 33 33 33 34 34 34 37 37 37 38 38 38 41 41 41 43 44 44 44 44 44 44 47 3 10 10 4 5 5 6 43 43 8 18 18 7 8 8 6 9 9 21 29 29 13 14 14 28 15 16 16 17 18 19 20 19 20 20 17 22 23 23 24 25 26 27 26 27 27 29 30 30 28 31 32 32 47 33 34 34 35 37 37 36 38 38 39 41 41 40 41 41 38 42 42 44 45 46 47 46 47 47 44 118.4462 121.7598 119.765 119.4042 124.1113 116.4796 118.195 117.2019 124.6004 116.7771 121.0679 116.5113 122.9759 118.069 118.9024 124.394 116.678 118.8938 124.2789 117.0696 118.0136 117.3029 123.6786 118.4336 94.7401 124.3449 110.8835 124.7181 116.413 108.3564 110.8232 106.039 110.1643 110.6451 110.7164 123.8826 122.6286 111.9206 125.4435 116.1205 109.3063 110.93 106.0876 109.3679 110.3509 110.7529 112.6079 126.504 120.7807 95.3351 116.3268 127.4321 115.9015 107.9654 123.6194 118.2775 118.0536 120.1784 120.7863 118.9997 118.955 121.02 119.9853 119.4887 120.4353 120.0732 119.7192 120.2363 120.044 119.4353 120.2918 120.2696 118.5917 111.4758 106.4155 111.3932 109.0618 108.9749 109.4575 98.5288 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 3 3 10 10 2 2 10 10 1 1 4 4 1 1 43 43 1 6 2 2 18 18 2 8 3 3 7 7 21 21 29 29 12 12 29 29 12 21 11 14 11 11 13 13 12 12 12 15 14 14 14 16 19 20 11 22 21 21 21 13 30 13 13 29 29 28 32 28 28 31 31 30 30 30 34 34 30 30 33 33 32 32 35 35 32 32 36 36 33 33 39 39 34 34 40 40 3 3 3 43 45 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 14 14 16 16 16 17 17 17 21 21 23 23 23 28 28 28 28 28 28 30 30 30 30 30 30 31 32 32 32 32 32 32 32 32 33 33 33 33 34 34 34 34 37 37 37 37 38 38 38 38 43 43 43 44 44 2 2 2 2 3 3 3 3 5 5 5 5 6 6 6 6 43 43 8 8 8 8 18 18 8 8 8 8 12 12 12 12 21 21 21 21 29 29 13 13 14 14 14 14 28 28 16 16 17 17 17 18 18 18 23 23 24 24 24 29 29 30 30 30 30 31 31 32 32 32 32 47 33 33 33 33 34 34 34 34 37 37 37 37 38 38 38 38 41 41 41 41 41 41 41 41 44 44 44 47 47 4 5 4 5 6 43 6 43 8 18 8 18 7 8 7 8 44 44 6 9 6 9 17 17 5 9 5 9 13 14 13 14 22 23 22 23 28 28 28 28 15 16 15 16 29 30 17 17 18 19 20 5 5 5 24 24 25 26 27 11 11 31 32 31 32 47 47 33 34 33 34 44 35 37 35 37 36 38 36 38 39 41 39 41 40 41 40 41 38 42 38 42 37 42 37 42 45 46 47 31 31 178.3872 -0.7831 0.3524 -178.8179 0.5117 -178.92 178.5868 -0.8449 0.2329 152.8251 -178.9596 -26.3674 -177.1014 0.226 2.2845 179.6119 177.8844 -1.5071 0.5975 178.4393 -153.2588 24.583 -73.0646 79.5966 -0.8272 -178.6245 176.6119 -1.1855 -171.3539 -0.2778 -0.7155 170.3606 109.3836 -71.553 -61.1733 117.8901 -9.6472 161.5956 10.7218 -160.837 -4.8496 177.7049 166.1321 -11.3134 -16.5473 159.6779 164.7429 -12.691 -67.6535 53.3287 173.5358 -6.6534 -128.0424 109.2018 169.7291 -11.2392 -65.484 55.1933 175.5336 16.3899 -160.0786 -173.6833 -0.6965 2.2601 175.2469 52.3267 -121.4858 28.6725 -148.7144 -158.3151 24.298 90.9846 6.7241 -175.4667 -175.8836 1.9257 -2.1185 175.5907 -179.6529 -1.9437 -179.9909 -0.5999 -2.1561 177.2349 -179.0916 0.6287 -1.4058 178.3145 -0.7634 179.8995 178.624 -0.713 0.7487 -179.9141 -179.5319 -0.1947 62.7913 -178.4074 -59.1734 -50.2867 -173.6877 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D3(BJ) -0.1260091819 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.34769999999986 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0.2676265 0.1252732 0.1149938 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 515 514 515 515 515 MxSgAt= 47 MxSgA2= 47. 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. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 515 515 515 515 515 MxSgAt= 47 MxSgA2= 47. 1 -1.98259905e-01 -3.07255085e-01 -3.51290679e-01 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 6 6 6 1 7 6 1 6 1 1 6 6 16 6 8 8 6 1 1 1 6 8 8 6 1 1 1 6 16 6 1 6 6 6 1 1 6 6 1 1 6 1 8 6 1 1 1 -0.011320353 0.000437063 0.000285549 0.002224564 0.006251534 -0.002890835 -0.008616651 0.063321636 -0.018885982 -0.001026660 0.001074849 -0.000307632 0.002818051 -0.002162304 0.000990223 0.005043469 0.000162172 -0.000596625 -0.000712363 0.000057360 0.000446236 -0.003841729 -0.000422215 0.000261550 -0.000280993 0.000717335 -0.000235418 0.000401598 0.002019103 -0.000678381 0.000643394 -0.000423978 -0.000543628 -0.000530571 0.000348281 -0.000118727 0.000594019 -0.000685543 0.000692778 -0.000230797 -0.000310619 0.000116805 0.000179597 0.000017102 -0.000138808 0.000257601 0.000062922 -0.000039087 -0.000020918 0.000066690 -0.000017566 -0.000035017 0.000038153 -0.000019928 0.000014304 -0.000003909 0.000018631 -0.000003548 0.000003386 0.000013191 -0.000576486 -0.000271601 0.000615939 0.000199366 0.000259112 -0.000581605 0.000126257 0.000062223 -0.000187244 -0.000039615 -0.000034534 0.000032601 0.000006673 -0.000000786 0.000002493 0.000009784 0.000008710 -0.000001885 0.000007658 -0.000001805 -0.000004907 -0.002755615 0.000523747 -0.000703651 0.000362832 0.001037059 0.000256348 0.001225957 -0.000304640 0.000833025 -0.000145629 -0.000628855 0.000257108 -0.000516809 0.000037429 -0.000186854 0.000128765 0.000445867 -0.000238004 0.000339414 0.000308864 -0.000047763 0.000029677 -0.000055225 0.000031811 0.000267906 -0.000727109 -0.000057142 -0.000153632 -0.000187744 0.000001101 0.000485251 0.000344489 0.000135453 -0.000009532 -0.000018915 0.000026496 0.000043504 -0.000034603 -0.000038695 0.000204085 0.000000330 0.000060429 -0.000022804 -0.000046308 0.000000999 -0.010803436 -0.036641592 0.012234769 0.026831628 -0.025515203 0.006970338 0.002839794 -0.000985081 -0.005327395 -0.007622834 -0.009666274 0.003220275 0.003980845 0.001523428 0.004343614 0.063321636 0.007517147 (Enter /aplic/Gaussian/g16_a03/g16/l716.exe) Closed 1 1 1 -1999.81423341948 -1999.81423419375 -0.000000774271 -1999.81423419510 -0.000000001357 -1999.81423420572 -0.000000010614 -1999.81423420623 -0.000000000509 -1999.81423420628 -0.000000000051 -1999.81423420636 -0.000000000078 -1999.81423421 7 1.986073356846e+03 -1.100047673601e+04 3.861725351474e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 5905580032 LenX= 5905019115 LenY= 5904745063 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 /aplic/Gaussian/g16_a03/g16/l716.exe) PT22822.800S 2026-10-26T10:08:58.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 C C C H N C H C H H C C S C O O C H H H C O O C H H H C S C H C C C H H C C H H C H O C H H H -0.029686 0.042731 0.304771 -0.001781 -0.139349 -0.071479 -0.006421 0.034639 0.018885 0.002044 -0.088638 -0.064627 0.135628 0.241410 -0.229843 -0.308403 0.188240 0.046885 0.031070 0.028480 0.220710 -0.216463 -0.282571 0.190971 0.044048 0.032405 0.033973 -0.176567 0.136022 0.061056 -0.021844 0.071183 -0.037426 -0.011575 -0.009713 -0.033301 0.018407 0.023097 -0.017463 -0.017765 0.015621 -0.016301 -0.416364 0.203945 0.020619 0.035289 0.015454 -0.00000 -88.89033 -88.88103 -19.18893 -19.18428 -19.17356 -19.13793 -19.12938 -14.30897 -10.33571 -10.32811 -10.25805 -10.25372 -10.24959 -10.24850 -10.24837 -10.24103 -10.24073 -10.21463 -10.21336 -10.20516 -10.20252 -10.19468 -10.19453 -10.19406 -10.19356 -10.19331 -10.18558 -10.18404 -7.98514 -7.97508 -5.95412 -5.95008 -5.94474 -5.94417 -5.94012 -5.93447 -1.11222 -1.10424 -1.06889 -1.02225 -1.01477 -0.92438 -0.89965 -0.85599 -0.80840 -0.79080 -0.78916 -0.76186 -0.74842 -0.74249 -0.73405 -0.72539 -0.70898 -0.68937 -0.63247 -0.62297 -0.61181 -0.60102 -0.59846 -0.58488 -0.56049 -0.54917 -0.54362 -0.54066 -0.51502 -0.50421 -0.49833 -0.49343 -0.48710 -0.48110 -0.47814 -0.47462 -0.46426 -0.46200 -0.45772 -0.44807 -0.43751 -0.43502 -0.43149 -0.43097 -0.42702 -0.42214 -0.41727 -0.41120 -0.40055 -0.39694 -0.39268 -0.38555 -0.37610 -0.37023 -0.36926 -0.36558 -0.35906 -0.34870 -0.34697 -0.33484 -0.33307 -0.32031 -0.31605 -0.30911 -0.29753 -0.29000 -0.28651 -0.26367 -0.25938 -0.25587 -0.25084 -0.24507 -0.19861 -0.07126 -0.04593 -0.02062 -0.01121 -0.00934 -0.00627 0.00112 0.03252 0.04350 0.05845 0.05976 0.06985 0.07767 0.08059 0.08530 0.09109 0.09855 0.10300 0.11299 0.11944 0.12231 0.12392 0.12667 0.12879 0.13184 0.13449 0.13648 0.14185 0.14400 0.14803 0.15178 0.15349 0.16117 0.16721 0.17972 0.18298 0.19217 0.21318 0.23604 0.25367 0.25873 0.26551 0.28018 0.28514 0.29264 0.29471 0.30130 0.31224 0.31926 0.32321 0.32754 0.33150 0.34379 0.34689 0.35809 0.37394 0.38055 0.38689 0.39527 0.40092 0.40960 0.41397 0.41591 0.42361 0.42572 0.42942 0.43181 0.43549 0.44188 0.44673 0.45154 0.45428 0.45809 0.46145 0.47541 0.47690 0.48208 0.48434 0.48811 0.49383 0.50005 0.50372 0.51578 0.51637 0.51858 0.52963 0.53996 0.54374 0.55734 0.55912 0.56438 0.56675 0.58199 0.58968 0.59178 0.60114 0.60510 0.60888 0.61083 0.61287 0.61975 0.62131 0.62538 0.62922 0.63133 0.63211 0.63566 0.63825 0.63936 0.64537 0.64692 0.65097 0.65418 0.65978 0.66333 0.66847 0.67095 0.67523 0.67843 0.68323 0.68492 0.69184 0.69936 0.70136 0.70768 0.71846 0.72263 0.72589 0.73078 0.73704 0.73807 0.74865 0.75230 0.75995 0.76314 0.76778 0.76994 0.78083 0.79296 0.79521 0.81371 0.82003 0.82653 0.83666 0.84278 0.84900 0.85670 0.87354 0.87990 0.88744 0.89436 0.91363 0.91989 0.92454 0.93528 0.94084 0.94994 0.95902 0.98349 0.99185 0.99903 1.00603 1.02059 1.03291 1.04092 1.05087 1.06364 1.06668 1.07146 1.08459 1.09144 1.09712 1.10203 1.10983 1.12850 1.13024 1.14659 1.15089 1.16047 1.17480 1.18475 1.20034 1.20950 1.22116 1.22640 1.23278 1.24304 1.25023 1.25806 1.26530 1.27508 1.28375 1.28498 1.28902 1.29672 1.30720 1.31584 1.32412 1.33183 1.34862 1.35776 1.36369 1.38204 1.38827 1.40302 1.41402 1.42530 1.46130 1.47868 1.48909 1.49722 1.50451 1.50747 1.51544 1.52060 1.53418 1.54047 1.54499 1.55532 1.57503 1.60019 1.64195 1.64715 1.65384 1.67065 1.67318 1.67761 1.68967 1.69923 1.70911 1.71314 1.71674 1.72503 1.72771 1.73219 1.73426 1.74305 1.74728 1.75115 1.75520 1.75872 1.76206 1.76831 1.77499 1.77650 1.78315 1.78844 1.79791 1.80823 1.81408 1.81969 1.82199 1.83143 1.83664 1.84209 1.84792 1.85850 1.86627 1.87336 1.88133 1.89119 1.89730 1.90715 1.91474 1.92020 1.92392 1.93628 1.94738 1.95920 1.95966 1.97055 1.97668 1.98426 1.98922 1.99145 2.00163 2.00539 2.01854 2.03603 2.04920 2.07883 2.09194 2.09887 2.10459 2.11893 2.12024 2.12648 2.13453 2.14133 2.15174 2.15621 2.16767 2.17715 2.17986 2.20630 2.24199 2.25802 2.26660 2.27085 2.28040 2.30328 2.30669 2.30899 2.31314 2.31716 2.32018 2.33466 2.35138 2.35209 2.36103 2.36288 2.37081 2.37940 2.39122 2.40167 2.40687 2.41012 2.43743 2.44962 2.45267 2.45945 2.52935 2.55142 2.59298 2.60826 2.61553 2.62689 2.63238 2.63576 2.64344 2.64840 2.65126 2.65876 2.67285 2.69528 2.69719 2.70695 2.71014 2.72565 2.73137 2.73406 2.74249 2.75969 2.76473 2.79653 2.80109 2.81199 2.82612 2.85982 2.86339 2.87443 2.87703 2.87943 2.88524 2.89089 2.89395 2.90255 2.92467 2.95798 2.97015 2.98336 3.01200 3.02499 3.04977 3.05853 3.07509 3.09083 3.09483 3.11829 3.13553 3.16674 3.18758 3.22475 3.23688 3.29285 3.31714 3.41350 3.42411 3.42953 3.49025 3.60249 3.62346 3.64772 3.66072 3.67484 3.72306 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 37 38 39 40 41 42 43 44 45 46 47 C C C H N C H C H H C C S C O O C H H H C O O C H H H C S C H C C C H H C C H H C H O C H H H -0.020345 0.045783 0.238836 -0.006573 -0.141470 -0.093534 -0.006341 0.032662 0.014392 -0.004500 -0.091979 -0.066112 0.143185 0.240736 -0.230974 -0.306620 0.186617 0.047812 0.031210 0.028511 0.221904 -0.217387 -0.282285 0.191037 0.043780 0.032312 0.034030 -0.178882 0.132683 0.060405 -0.014714 0.051621 -0.026786 -0.008568 -0.008908 -0.027496 0.019892 0.019194 -0.015843 -0.015886 0.016774 -0.015041 -0.311193 0.171248 0.026694 0.030199 0.029922 -0.00000 -1.54069458e-01 -3.31265511e-01 -3.50181043e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3916 -0.8420 -0.8901 1.2863 -160.4005 -158.7140 -183.6711 0.2689 -6.7372 -1.9376 7.1947 8.8812 -16.0759 0.2689 -6.7372 -1.9376 108.3437 20.4667 2.0935 7.3661 0.8725 -3.5990 26.6475 -8.4579 8.7842 12.2879 -7664.0960 -2716.4268 -2256.3839 -173.5678 -287.0491 155.2111 -20.9997 -46.1014 -47.7327 -1825.4551 -1859.7472 -856.4910 15.4252 -15.2373 -10.8140 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1999.8142342 3.858E-9 1.126E-5 4.9526466,1.8047034,-6.7573499,2.3802992,5.0753839,-8.160124 C01 [X(C20H19N1O5S2)] -0.1608863 0.4522143 0.1603708 -0.000019054 0.000021763 -0.000011161 -0.000029485 -0.000003280 0.000001662 0.000019178 -0.000022344 0.000017238 0.000007775 -0.000000056 0.000003956 0.000036803 0.000026314 0.000000956 -0.000043530 0.000042450 -0.000019264 0.000002141 0.000004609 -0.000001454 0.000002781 -0.000035777 0.000003977 0.000000761 0.000001329 0.000001973 0.000003848 -0.000003892 0.000000322 0.000006890 -0.000002614 0.000005171 0.000005593 0.000018913 -0.000000370 -0.000008104 -0.000002020 0.000003243 0.000019072 -0.000000797 -0.000003599 -0.000012723 -0.000002657 0.000008120 -0.000001061 -0.000013397 -0.000002195 -0.000017328 0.000028306 0.000010621 0.000004288 -0.000027562 -0.000006048 0.000001052 -0.000000339 -0.000002067 0.000003019 -0.000000919 0.000002988 -0.000019802 0.000000024 0.000008376 -0.000000274 -0.000000336 -0.000009880 0.000013124 0.000000968 0.000001073 -0.000007466 -0.000000016 0.000001326 0.000000636 -0.000000607 0.000001161 0.000000614 0.000000671 0.000000089 0.000000521 0.000000489 0.000000017 0.000008862 0.000000475 -0.000008016 -0.000005106 0.000003374 -0.000006252 0.000007399 -0.000001194 -0.000006779 -0.000010808 0.000003455 0.000009624 0.000003591 -0.000005946 0.000007671 -0.000002324 0.000004401 -0.000005038 -0.000001641 0.000001307 -0.000002529 0.000000487 -0.000000217 0.000001353 -0.000001162 0.000000065 -0.000000494 -0.000001198 0.000000982 -0.000001837 0.000001204 0.000000132 -0.000002308 0.000000663 0.000000809 0.000000514 0.000000336 0.000000450 -0.000001067 -0.000001524 -0.000001780 0.000000844 0.000000368 -0.000000220 -0.000000126 0.000021536 -0.000032027 0.000000944 0.000011447 0.000021214 0.000001005 -0.000003801 -0.000007364 0.000002755 -0.000001983 -0.000007424 0.000001434 0.000004383 -0.000009716 -0.000007932 398.34769999999986 AuxInfo=1/0/N:1;2;3;6;8;11;12;14;17;21;24;28;30;32;33;34;37;38;41;44;5;15;16;22;23;43;13;29;4;7;9;10;18;19;20;25;26;27;31;35;36;39;40;42;45;46;47/rA:47nC0C0C0H0N0C0H0C0H0H0C0C0S0C0O0O0C0H0H0H0C0O0O0C0H0H0H0C0S0C0H0C0C0C0H0H0C0C0H0H0C0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.694,-1.0094,-1.9176;-.9299,-2.1154,-1.5639;-1.0331,.1394,-2.3824;-1.4272,-3.0105,-1.1743;.4076,-2.1647,-1.6515;.3646,.1069,-2.4758;.958,.9666,-2.7818;1.0212,-1.0697,-2.1053;2.1141,-1.1023,-2.1512;-2.7793,-1.0045,-1.8129;1.6882,1.1861,.4787;1.2863,-.0322,.9079;-.4086,-.2071,1.3809;2.1253,-1.2529,.8217;3.2104,-1.2994,.2873;1.4982,-2.301,1.3631;2.0324,-3.5919,1.0535;1.8661,-3.7882,-.0166;3.1057,-3.6361,1.2844;1.4735,-4.3065,1.669;3.0301,1.4668,-.1329;3.1707,1.7246,-1.3039;4.0063,1.4142,.7672;5.3398,1.4408,.2519;5.5217,.5274,-.3335;5.4961,2.3211,-.3879;6.0021,1.4724,1.1247;-.9053,1.3669,.7313;.4789,2.4488,.4217;-2.1632,1.7432,.4086;-2.2684,2.7166,-.0794;-3.3813,.9444,.5072;-3.5626,-.0886,1.4478;-4.4145,1.1828,-.4244;-2.817,-.2591,2.2254;-4.2869,1.9762,-1.1638;-4.7141,-.8777,1.4295;-5.5618,.3943,-.4407;-4.8329,-1.6731,2.1692;-6.3419,.5882,-1.1809;-5.7148,-.6472,.4826;-6.6142,-1.2672,.4693;-1.7973,1.2055,-2.6974;-1.159,2.3934,-3.1254;-.6029,2.2371,-4.0658;-1.9556,3.1288,-3.2979;-.4656,2.7762,-2.3583; Gaussian 16 GINC-GATCHAN83 AARTIGAS OPT ES64L-G16RevA.03 135 C1[X(C20H19NO5S2)] RB3LYP def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.34769999999986 AuxInfo=1/0/N:1;2;3;6;8;11;12;14;17;21;24;28;30;32;33;34;37;38;41;44;5;15;16;22;23;43;13;29;4;7;9;10;18;19;20;25;26;27;31;35;36;39;40;42;45;46;47/rA:47nC0C0C0H0N0C0H0C0H0H0C0C0S0C0O0O0C0H0H0H0C0O0O0C0H0H0H0C0S0C0H0C0C0C0H0H0C0C0H0H0C0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.694,-1.0094,-1.9176;-.9299,-2.1154,-1.5639;-1.0331,.1394,-2.3824;-1.4272,-3.0105,-1.1743;.4076,-2.1647,-1.6515;.3646,.1069,-2.4758;.958,.9666,-2.7818;1.0212,-1.0697,-2.1053;2.1141,-1.1023,-2.1512;-2.7793,-1.0045,-1.8129;1.6882,1.1861,.4787;1.2863,-.0322,.9079;-.4086,-.2071,1.3809;2.1253,-1.2529,.8217;3.2104,-1.2994,.2873;1.4982,-2.301,1.3631;2.0324,-3.5919,1.0535;1.8661,-3.7882,-.0166;3.1057,-3.6361,1.2844;1.4735,-4.3065,1.669;3.0301,1.4668,-.1329;3.1707,1.7246,-1.3039;4.0063,1.4142,.7672;5.3398,1.4408,.2519;5.5217,.5274,-.3335;5.4961,2.3211,-.3879;6.0021,1.4724,1.1247;-.9053,1.3669,.7313;.4789,2.4488,.4217;-2.1632,1.7432,.4086;-2.2684,2.7166,-.0794;-3.3813,.9444,.5072;-3.5626,-.0886,1.4478;-4.4145,1.1828,-.4244;-2.817,-.2591,2.2254;-4.2869,1.9762,-1.1638;-4.7141,-.8777,1.4295;-5.5618,.3943,-.4407;-4.8329,-1.6731,2.1692;-6.3419,.5882,-1.1809;-5.7148,-.6472,.4826;-6.6142,-1.2672,.4693;-1.7973,1.2055,-2.6974;-1.159,2.3934,-3.1254;-.6029,2.2371,-4.0658;-1.9556,3.1288,-3.2979;-.4656,2.7762,-2.3583; OPT 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 37 38 39 40 41 42 43 44 45 46 47 12 12 12 1 14 12 1 12 1 1 12 12 32 12 16 16 12 1 1 1 12 16 16 12 1 1 1 12 32 12 1 12 12 12 1 1 12 12 1 1 12 1 16 12 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 31.9720718 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 31.9720718 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 1 2 0 1 0 1 1 0 0 0 0 0 0 0 1 1 1 0 0 0 0 1 1 1 0 0 0 1 0 0 0 1 1 0 0 1 1 0 1 0 0 1 1 1 3.6000000 3.6000000 3.6000000 1.0000000 4.5500000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 13.6000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 13.6000000 3.6000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /aplic/Gaussian/g16_a03/g16/l101.exe) Structure from the checkpoint file: "int_6_ome_opt.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 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 2 2 3 3 5 5 6 6 8 11 11 11 12 12 13 14 14 16 17 17 17 21 21 23 24 24 24 28 28 30 30 31 32 32 33 33 34 34 37 37 38 38 41 43 44 44 44 2 3 10 4 5 6 43 8 18 7 8 9 12 21 29 13 14 28 15 16 17 18 19 20 22 23 24 25 26 27 29 30 31 32 47 33 34 35 37 36 38 39 41 40 41 42 44 45 46 47 1.3901 1.4045 1.0904 1.0956 1.3412 1.4012 1.349 1.3347 2.7269 1.0885 1.3975 1.0944 1.3527 1.5012 1.7493 1.7684 1.4837 1.7738 1.2105 1.336 1.4309 1.1006 1.0988 1.0964 1.2073 1.3289 1.4298 1.1001 1.0994 1.0961 1.7839 1.3521 1.0939 1.4599 2.9064 1.4088 1.4114 1.0907 1.396 1.092 1.3922 1.0927 1.3968 1.0927 1.4002 1.0924 1.4149 1.1037 1.0978 1.1026 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 2 2 3 1 1 4 1 1 6 2 2 8 3 3 7 5 5 6 12 12 21 11 11 13 12 12 12 15 14 16 16 16 18 18 19 5 11 11 22 21 23 23 23 25 25 26 13 13 29 11 28 28 31 30 30 30 33 32 32 35 32 32 36 33 33 39 34 34 40 37 37 38 3 43 43 43 45 45 46 31 1 1 1 2 2 2 3 3 3 5 5 5 6 6 6 8 8 8 11 11 11 12 12 12 13 14 14 14 16 17 17 17 17 17 17 18 21 21 21 23 24 24 24 24 24 24 28 28 28 29 30 30 30 31 32 32 32 33 33 33 34 34 34 37 37 37 38 38 38 41 41 41 43 44 44 44 44 44 44 47 3 10 10 4 5 5 6 43 43 8 18 18 7 8 8 6 9 9 21 29 29 13 14 14 28 15 16 16 17 18 19 20 19 20 20 17 22 23 23 24 25 26 27 26 27 27 29 30 30 28 31 32 32 47 33 34 34 35 37 37 36 38 38 39 41 41 40 41 41 38 42 42 44 45 46 47 46 47 47 44 118.4462 121.7598 119.765 119.4042 124.1113 116.4796 118.195 117.2019 124.6004 116.7771 121.0679 116.5113 122.9759 118.069 118.9024 124.394 116.678 118.8938 124.2789 117.0696 118.0136 117.3029 123.6786 118.4336 94.7401 124.3449 110.8835 124.7181 116.413 108.3564 110.8232 106.039 110.1643 110.6451 110.7164 123.8826 122.6286 111.9206 125.4435 116.1205 109.3063 110.93 106.0876 109.3679 110.3509 110.7529 112.6079 126.504 120.7807 95.3351 116.3268 127.4321 115.9015 107.9654 123.6194 118.2775 118.0536 120.1784 120.7863 118.9997 118.955 121.02 119.9853 119.4887 120.4353 120.0732 119.7192 120.2363 120.044 119.4353 120.2918 120.2696 118.5917 111.4758 106.4155 111.3932 109.0618 108.9749 109.4575 98.5288 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 3 3 10 10 2 2 10 10 1 1 4 4 1 1 43 43 1 6 2 2 18 18 2 8 3 3 7 7 21 21 29 29 12 12 29 29 12 21 11 14 11 11 13 13 12 12 12 15 14 14 14 16 19 20 11 22 21 21 21 13 30 13 13 29 29 28 32 28 28 31 31 30 30 30 34 34 30 30 33 33 32 32 35 35 32 32 36 36 33 33 39 39 34 34 40 40 3 3 3 43 45 46 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 14 14 16 16 16 17 17 17 21 21 23 23 23 28 28 28 28 28 28 30 30 30 30 30 30 31 32 32 32 32 32 32 32 32 33 33 33 33 34 34 34 34 37 37 37 37 38 38 38 38 43 43 43 44 44 44 2 2 2 2 3 3 3 3 5 5 5 5 6 6 6 6 43 43 8 8 8 8 18 18 8 8 8 8 12 12 12 12 21 21 21 21 29 29 13 13 14 14 14 14 28 28 16 16 17 17 17 18 18 18 23 23 24 24 24 29 29 30 30 30 30 31 31 32 32 32 32 47 33 33 33 33 34 34 34 34 37 37 37 37 38 38 38 38 41 41 41 41 41 41 41 41 44 44 44 47 47 47 4 5 4 5 6 43 6 43 8 18 8 18 7 8 7 8 44 44 6 9 6 9 17 17 5 9 5 9 13 14 13 14 22 23 22 23 28 28 28 28 15 16 15 16 29 30 17 17 18 19 20 5 5 5 24 24 25 26 27 11 11 31 32 31 32 47 47 33 34 33 34 44 35 37 35 37 36 38 36 38 39 41 39 41 40 41 40 41 38 42 38 42 37 42 37 42 45 46 47 31 31 31 178.3872 -0.7831 0.3524 -178.8179 0.5117 -178.92 178.5868 -0.8449 0.2329 152.8251 -178.9596 -26.3674 -177.1014 0.226 2.2845 179.6119 177.8844 -1.5071 0.5975 178.4393 -153.2588 24.583 -73.0646 79.5966 -0.8272 -178.6245 176.6119 -1.1855 -171.3539 -0.2778 -0.7155 170.3606 109.3836 -71.553 -61.1733 117.8901 -9.6472 161.5956 10.7218 -160.837 -4.8496 177.7049 166.1321 -11.3134 -16.5473 159.6779 164.7429 -12.691 -67.6535 53.3287 173.5358 -6.6534 -128.0424 109.2018 169.7291 -11.2392 -65.484 55.1933 175.5336 16.3899 -160.0786 -173.6833 -0.6965 2.2601 175.2469 52.3267 -121.4858 28.6725 -148.7144 -158.3151 24.298 90.9846 6.7241 -175.4667 -175.8836 1.9257 -2.1185 175.5907 -179.6529 -1.9437 -179.9909 -0.5999 -2.1561 177.2349 -179.0916 0.6287 -1.4058 178.3145 -0.7634 179.8995 178.624 -0.713 0.7487 -179.9141 -179.5319 -0.1947 62.7913 -178.4074 -59.1734 -50.2867 -173.6877 67.1198 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00074 0.00089 0.00201 0.00231 0.00296 0.00405 0.00498 0.00604 0.00746 0.00978 0.01102 0.01347 0.01420 0.01573 0.01640 0.01707 0.01749 0.01827 0.01890 0.01926 0.02015 0.02105 0.02204 0.02235 0.02348 0.02391 0.02579 0.02588 0.02681 0.02785 0.02803 0.02876 0.02990 0.03105 0.03261 0.03374 0.03625 0.04793 0.05862 0.06297 0.06473 0.06617 0.06945 0.07646 0.08136 0.08253 0.09095 0.09580 0.09883 0.10430 0.10802 0.11058 0.11398 0.11658 0.11757 0.12038 0.12142 0.12551 0.12587 0.12843 0.12937 0.13253 0.13662 0.14518 0.15522 0.17239 0.17379 0.18052 0.18363 0.18524 0.18634 0.18853 0.19028 0.19235 0.19287 0.19369 0.19687 0.19782 0.19984 0.20332 0.21575 0.22240 0.22542 0.23878 0.24283 0.24865 0.25520 0.27030 0.28552 0.28716 0.29696 0.31828 0.32631 0.32931 0.33331 0.33750 0.34074 0.34258 0.34350 0.34559 0.34728 0.34833 0.34991 0.35076 0.35371 0.35537 0.35710 0.35735 0.35834 0.35991 0.36086 0.36379 0.36572 0.36767 0.37267 0.38095 0.38406 0.38747 0.40128 0.42040 0.42196 0.43809 0.46843 0.47218 0.47496 0.48628 0.49440 0.50557 0.51733 0.53023 0.55790 0.57413 0.60199 0.87243 0.89445 Angle between quadratic step and forces= 75.37 degrees. 1 2 3 0.00082439 0.00000130 0.00000000 0.00000053 0.00000014 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 2.62682 2.65414 2.06050 2.07041 2.53451 2.64787 2.54918 2.52218 5.15316 2.05698 2.64086 2.06807 2.55627 2.83681 3.30570 3.34172 2.80374 3.35205 2.28743 2.52468 2.70410 2.07982 2.07650 2.07184 2.28148 2.51121 2.70198 2.07880 2.07758 2.07134 3.37109 2.55506 2.06717 2.75889 5.49223 2.66221 2.66723 2.06109 2.63814 2.06365 2.63094 2.06490 2.63960 2.06499 2.64599 2.06440 2.67368 2.08565 2.07454 2.08359 2.06728 2.12511 2.09029 2.08400 2.16615 2.03295 2.06289 2.04556 2.17469 2.03815 2.11303 2.03351 2.14633 2.06069 2.07524 2.17108 2.03642 2.07509 2.16908 2.04325 2.05973 2.04732 2.15860 2.06706 1.65353 2.17023 1.93528 2.17674 2.03179 1.89118 1.93423 1.85073 1.92273 1.93112 1.93236 2.16216 2.14027 1.95338 2.18940 2.02668 1.90775 1.93609 1.85158 1.90883 1.92599 1.93300 1.96538 2.20791 2.10802 1.66391 2.03029 2.22411 2.02286 1.88435 2.15757 2.06433 2.06042 2.09751 2.10812 2.07694 2.07616 2.11220 2.09414 2.08547 2.10199 2.09567 2.08949 2.09852 2.09516 2.08454 2.09949 2.09910 2.06982 1.94562 1.85730 1.94418 1.90349 1.90197 1.91039 1.71965 3.11344 -0.01367 0.00615 -3.12096 0.00893 -3.12274 3.11693 -0.01475 0.00407 2.66730 -3.12343 -0.46020 -3.09100 0.00394 0.03987 3.13482 3.10467 -0.02630 0.01043 3.11435 -2.67487 0.42905 -1.27522 1.38922 -0.01444 -3.11759 3.08246 -0.02069 -2.99069 -0.00485 -0.01249 2.97335 1.90910 -1.24884 -1.06768 2.05757 -0.16837 2.82038 0.18713 -2.80713 -0.08464 3.10154 2.89955 -0.19746 -0.28880 2.78690 2.87531 -0.22150 -1.18078 0.93076 3.02877 -0.11612 -2.23476 1.90593 2.96233 -0.19616 -1.14291 0.96330 3.06364 0.28606 -2.79390 -3.03135 -0.01216 0.03945 3.05864 0.91327 -2.12033 0.50043 -2.59556 -2.76312 0.42408 1.58798 0.11736 -3.06247 -3.06975 0.03361 -0.03697 3.06464 -3.13553 -0.03392 -3.14143 -0.01047 -0.03763 3.09333 -3.12574 0.01097 -0.02454 3.11217 -0.01332 3.13984 3.11758 -0.01244 0.01307 -3.14009 -3.13342 -0.00340 1.09591 -3.11380 -1.03277 -0.87767 -3.03142 1.17146 -0.00000 -0.00002 -0.00000 -0.00000 0.00003 -0.00003 -0.00004 -0.00001 0.00000 0.00001 0.00003 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 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 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00003 -0.00000 -0.00003 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00002 -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 -0.00001 -0.00000 0.00000 -0.00000 -0.00002 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 -0.00001 -0.00001 -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 0.00001 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 0.00000 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 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00007 -0.00008 -0.00005 -0.00006 0.00166 -0.00000 0.00007 0.00001 -0.00001 -0.00004 0.00003 0.00001 0.00006 -0.00003 -0.00004 0.00004 -0.00009 0.00004 0.00000 0.00001 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00000 0.00001 0.00364 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00003 -0.00001 -0.00001 -0.00002 -0.00008 0.00002 0.00006 0.00008 -0.00002 -0.00007 0.00013 -0.00002 -0.00012 0.00005 -0.00154 0.00178 0.00002 -0.00005 0.00002 -0.00003 0.00001 0.00002 -0.00002 0.00002 -0.00003 -0.00002 0.00008 -0.00006 0.00002 0.00005 -0.00007 0.00003 0.00013 0.00019 -0.00001 0.00005 -0.00017 -0.00002 -0.00004 -0.00082 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00006 0.00004 0.00000 0.00008 0.00003 -0.00010 -0.00038 0.00009 -0.00007 -0.00002 0.00002 0.00000 -0.00002 -0.00000 0.00002 -0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00008 -0.00004 0.00000 0.00005 0.00001 0.00006 -0.00084 -0.00020 -0.00005 -0.00003 0.00011 0.00025 0.00027 0.00009 0.00011 -0.00013 0.00105 0.00002 0.00119 -0.00011 -0.00027 -0.00013 -0.00029 -0.00013 -0.00012 0.00011 -0.00003 -0.00011 -0.00025 -0.00240 -0.00168 0.00009 0.00023 -0.00006 0.00008 0.00001 0.00003 -0.00014 -0.00012 -0.00004 0.00003 0.00011 0.00018 0.00018 0.00004 0.00002 -0.00001 0.00035 0.00023 0.00037 0.00025 0.00010 0.00021 0.00057 0.00045 -0.00140 -0.00148 -0.00150 0.00238 0.00237 0.00254 -0.00017 -0.00009 -0.00013 -0.00010 -0.00010 -0.00016 -0.00026 -0.00049 -0.00039 -0.00037 -0.00027 0.00011 0.00001 -0.00009 -0.00005 0.00002 0.00006 0.00023 0.00005 0.00006 0.00001 0.00003 -0.00008 -0.00006 -0.00005 -0.00003 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00003 0.00004 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00002 0.00089 0.00088 0.00093 -0.00058 -0.00049 -0.00059 -0.00001 -0.00002 -0.00001 -0.00001 0.00007 -0.00008 -0.00005 -0.00006 0.00166 -0.00000 0.00007 0.00001 -0.00001 -0.00004 0.00003 0.00001 0.00006 -0.00003 -0.00004 0.00004 -0.00009 0.00004 0.00000 0.00001 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00000 0.00001 0.00364 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00003 -0.00001 -0.00001 -0.00002 -0.00008 0.00002 0.00006 0.00008 -0.00002 -0.00007 0.00013 -0.00002 -0.00012 0.00005 -0.00154 0.00178 0.00002 -0.00005 0.00002 -0.00003 0.00001 0.00002 -0.00002 0.00002 -0.00003 -0.00002 0.00008 -0.00006 0.00002 0.00005 -0.00007 0.00003 0.00013 0.00019 -0.00001 0.00005 -0.00017 -0.00002 -0.00004 -0.00082 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00006 0.00004 0.00000 0.00008 0.00003 -0.00010 -0.00038 0.00009 -0.00007 -0.00002 0.00002 0.00000 -0.00002 -0.00000 0.00002 -0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00008 -0.00004 0.00000 0.00005 0.00001 0.00006 -0.00084 -0.00020 -0.00005 -0.00003 0.00011 0.00025 0.00027 0.00009 0.00011 -0.00013 0.00105 0.00002 0.00119 -0.00011 -0.00027 -0.00013 -0.00029 -0.00013 -0.00012 0.00011 -0.00003 -0.00011 -0.00025 -0.00240 -0.00168 0.00009 0.00023 -0.00006 0.00008 0.00001 0.00003 -0.00014 -0.00012 -0.00004 0.00003 0.00011 0.00018 0.00018 0.00004 0.00002 -0.00001 0.00035 0.00023 0.00037 0.00025 0.00010 0.00021 0.00057 0.00045 -0.00140 -0.00148 -0.00150 0.00238 0.00237 0.00254 -0.00017 -0.00009 -0.00013 -0.00010 -0.00010 -0.00016 -0.00026 -0.00049 -0.00039 -0.00037 -0.00027 0.00010 0.00001 -0.00009 -0.00005 0.00002 0.00006 0.00023 0.00005 0.00006 0.00001 0.00003 -0.00008 -0.00006 -0.00005 -0.00003 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00003 0.00004 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00002 0.00089 0.00088 0.00093 -0.00058 -0.00049 -0.00059 2.62681 2.65411 2.06048 2.07040 2.53458 2.64779 2.54912 2.52212 5.15483 2.05697 2.64093 2.06807 2.55626 2.83677 3.30572 3.34173 2.80381 3.35203 2.28739 2.52473 2.70400 2.07986 2.07650 2.07184 2.28149 2.51123 2.70196 2.07880 2.07758 2.07135 3.37107 2.55507 2.06717 2.75890 5.49587 2.66220 2.66725 2.06109 2.63815 2.06365 2.63093 2.06490 2.63959 2.06499 2.64600 2.06440 2.67371 2.08564 2.07453 2.08356 2.06719 2.12513 2.09035 2.08408 2.16614 2.03289 2.06302 2.04554 2.17457 2.03820 2.11150 2.03528 2.14636 2.06064 2.07526 2.17105 2.03643 2.07510 2.16906 2.04327 2.05970 2.04730 2.15868 2.06700 1.65354 2.17027 1.93521 2.17677 2.03192 1.89137 1.93422 1.85078 1.92256 1.93111 1.93233 2.16134 2.14028 1.95339 2.18939 2.02670 1.90775 1.93611 1.85158 1.90884 1.92596 1.93299 1.96541 2.20785 2.10806 1.66391 2.03036 2.22414 2.02277 1.88397 2.15765 2.06426 2.06040 2.09753 2.10812 2.07691 2.07616 2.11221 2.09412 2.08545 2.10201 2.09568 2.08949 2.09852 2.09517 2.08453 2.09949 2.09911 2.06980 1.94554 1.85726 1.94418 1.90354 1.90198 1.91046 1.71881 3.11324 -0.01372 0.00612 -3.12085 0.00918 -3.12247 3.11702 -0.01464 0.00394 2.66835 -3.12342 -0.45901 -3.09111 0.00367 0.03975 3.13453 3.10453 -0.02642 0.01054 3.11433 -2.67498 0.42881 -1.27762 1.38754 -0.01435 -3.11736 3.08240 -0.02061 -2.99068 -0.00482 -0.01262 2.97323 1.90907 -1.24880 -1.06757 2.05775 -0.16820 2.82042 0.18715 -2.80715 -0.08429 3.10177 2.89992 -0.19721 -0.28871 2.78711 2.87588 -0.22105 -1.18217 0.92928 3.02727 -0.11375 -2.23239 1.90847 2.96216 -0.19626 -1.14304 0.96320 3.06354 0.28590 -2.79416 -3.03184 -0.01255 0.03907 3.05836 0.91338 -2.12032 0.50034 -2.59561 -2.76310 0.42414 1.58821 0.11741 -3.06241 -3.06973 0.03364 -0.03706 3.06457 -3.13559 -0.03396 -3.14144 -0.01047 -0.03763 3.09334 -3.12573 0.01099 -0.02451 3.11221 -0.01334 3.13982 3.11757 -0.01246 0.01308 -3.14008 -3.13340 -0.00338 1.09680 -3.11292 -1.03184 -0.87825 -3.03191 1.17087 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000007 0.003394 0.000825 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.039395e-07 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 523 A 495 A 495 857 523 109 109 3152.9913247781 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.1275312985 0.000000 1.390054 0.000000 1.404508 2.401005 0.000000 2.151294 1.095613 3.396597 0.000000 2.412912 1.341205 2.814019 2.075955 0.000000 2.407413 2.728716 1.401195 3.823984 2.416928 0.000000 3.418315 3.813935 2.192827 4.908236 3.374227 1.088505 0.000000 2.722360 2.278845 2.399803 3.260068 1.334678 1.397483 2.146677 0.000000 3.816427 3.261450 3.391240 4.139630 2.071376 2.151407 2.452450 1.094373 0.000000 1.090367 2.171801 2.163812 2.502045 3.395368 3.399831 4.334961 3.812318 4.906110 0.000000 4.690621 4.682511 4.084978 5.481702 4.171961 3.412565 3.348472 3.494311 3.512067 5.478022 0.000000 4.221466 3.919259 4.029292 4.535266 3.445287 3.509723 3.836539 3.197738 3.344899 4.987728 1.352719 0.000000 3.629945 3.547549 3.830520 3.927526 3.700517 3.945983 4.535821 3.865457 4.431870 4.056697 2.674216 1.768360 0.000000 4.706425 3.971016 4.709617 4.437731 3.146236 3.977785 4.390189 3.133634 2.976756 5.573000 2.501409 1.483678 2.797655 0.000000 5.385121 4.608124 5.215883 5.154783 3.516226 4.208507 4.430291 3.251146 2.680913 6.354148 2.920822 2.385984 3.935246 1.210454 0.000000 4.756184 3.807478 5.137289 3.936926 3.208700 4.671200 5.305545 3.711177 3.763836 5.483147 3.602446 2.323661 2.832008 1.336005 2.256589 0.000000 5.420558 4.219633 5.926648 4.155646 3.463212 5.377604 6.053369 4.166704 4.058915 6.169535 4.824676 3.639916 4.185916 2.352310 2.688944 1.430946 0.000000 4.900016 3.606914 5.424861 3.576428 2.726937 4.845073 5.574894 3.530834 3.439824 5.705791 5.002075 3.911343 4.466728 2.682938 2.845020 2.061760 1.100591 0.000000 6.339564 5.168295 6.695538 5.194610 4.250265 5.971886 6.506255 4.735125 4.382565 7.152118 5.090354 4.054627 4.910961 2.618229 2.542704 2.091161 1.098834 1.803471 0.000000 5.811044 4.585733 6.516437 4.263572 4.092660 6.155347 6.919666 4.992698 5.027129 6.412016 5.624210 4.345616 4.519993 3.235412 3.737547 2.028928 1.096368 1.806710 1.806041 0.000000 5.624425 5.528190 4.830328 6.402962 4.729833 3.800457 3.400067 3.789420 3.393081 6.532919 1.501174 2.524045 4.113151 3.020974 2.803693 4.333654 5.290834 5.383658 5.296570 6.245100 0.000000 5.613988 5.623836 4.620386 6.601401 4.783522 3.444473 2.766680 3.615329 3.134605 6.565793 2.380241 3.395460 4.873509 3.804783 3.417328 5.110323 5.926057 5.809541 5.953209 6.934975 1.207306 0.000000 6.750987 6.500570 6.077908 7.271170 5.622205 5.048583 4.699765 4.830274 4.293058 7.651907 2.347102 3.083836 4.743037 3.264069 2.868277 4.521943 5.388776 5.679794 5.155928 6.321006 1.328875 2.254824 0.000000 7.757869 7.433137 7.017620 8.224329 6.399121 5.828558 5.350498 5.523473 4.758900 8.727115 3.667472 4.362381 6.085541 4.232384 3.470407 5.476596 6.075280 6.283406 5.641932 7.070233 2.341658 2.684422 1.429829 0.000000 7.545751 7.079621 6.878578 7.842900 5.927806 5.600230 5.197545 5.093586 4.191879 8.569890 3.973621 4.448914 6.216708 4.004928 3.010742 5.202582 5.573839 5.664691 5.078286 6.615542 2.670408 2.811157 2.072337 1.100054 0.000000 8.070307 7.896693 7.167170 8.773584 6.900109 5.966082 5.306533 5.871224 5.125091 9.031748 4.066853 4.993892 6.662250 5.059466 4.334481 6.357069 7.002704 7.116070 6.633097 8.021077 2.622208 2.569510 2.091939 1.099408 1.794708 0.000000 8.639775 8.255482 7.973159 8.976438 7.227353 6.827147 6.399942 6.457900 5.698895 9.585316 4.371406 4.954753 6.632007 4.748537 4.022131 5.880538 6.435154 6.788517 5.874640 7.362165 3.227135 3.738816 2.028410 1.096107 1.802841 1.806697 0.000000 3.644988 4.170737 3.349365 4.802654 4.457993 3.672269 3.996762 4.206489 4.850042 3.950766 2.612023 2.606146 1.773830 4.007004 4.923970 4.430519 5.772650 5.900503 6.436200 6.223054 4.030378 4.569843 4.911947 6.263869 6.568515 6.568144 6.919399 0.000000 4.706774 5.172934 3.934830 5.998709 5.058425 3.727355 3.562199 4.365735 4.680213 5.247392 1.749299 2.653975 2.960012 4.070966 4.639815 4.948263 6.269126 6.404462 6.683571 6.941147 2.789325 3.278386 3.692163 4.967160 5.449052 5.083661 5.652685 1.783902 0.000000 3.634365 4.505647 3.411620 5.064095 5.111250 4.169785 4.530381 4.936871 5.739826 3.586718 3.892152 3.911633 2.797868 5.247736 6.176434 5.538277 6.817777 6.856635 7.580639 7.170353 5.228793 5.602120 6.188701 7.510738 7.815876 7.722277 8.201157 1.352081 2.734796 0.000000 4.194283 5.229068 3.670339 5.891144 5.784355 4.414211 4.557974 5.409357 6.171096 4.136709 4.278807 4.600675 3.760228 5.989375 6.802892 6.437647 7.718550 7.707807 8.431911 8.147543 5.444111 5.662729 6.464073 7.721465 8.095849 7.780625 8.449750 2.082456 2.805434 1.093900 0.000000 3.541717 4.434052 3.809379 4.720865 5.355502 4.861141 5.444945 5.501171 6.438567 3.089189 5.075284 4.785453 3.305478 5.937085 6.966563 5.922312 7.084008 7.085669 7.979087 7.245027 6.464357 6.842268 7.407041 8.738871 8.952316 9.027935 9.418476 2.521743 4.143873 1.459943 2.173315 0.000000 3.957970 4.484350 4.595719 4.469069 5.447758 5.554769 6.280054 5.881991 6.797469 3.476269 5.489500 4.879212 3.156946 5.839494 6.977566 5.523881 6.613008 6.730712 7.555003 6.572819 6.955656 7.496434 7.746585 9.111596 9.277797 9.551746 9.696634 3.113398 4.881098 2.528563 3.446203 1.408782 0.000000 3.799526 4.931426 4.044250 5.202854 5.996956 5.310839 5.870952 6.119272 7.129242 3.063621 6.169117 5.979137 4.608481 7.088984 8.050256 7.091615 8.157386 8.020153 9.093678 8.317627 7.455672 7.655166 8.507802 9.781057 9.958214 9.975774 10.535111 3.699158 5.124854 2.464953 2.660323 1.411437 2.418079 0.000000 4.357613 4.622319 4.957132 4.589046 5.390712 5.688416 6.389517 5.843263 6.646971 4.106679 5.043490 4.315685 2.552759 5.233046 6.416284 4.851182 5.999770 6.277978 6.882495 5.924488 6.536769 7.228020 7.175263 8.562604 8.757971 9.088183 9.054698 2.920856 4.631380 2.781661 3.803686 2.172341 1.090682 3.413530 0.000000 4.025587 5.307647 3.930132 5.748503 6.278780 5.181880 5.580940 6.191930 7.171162 3.402735 6.246931 6.275874 5.126806 7.448876 8.309359 7.625408 8.709371 8.509087 9.599115 8.982209 7.406820 7.463156 8.533593 9.744955 9.949793 9.819786 10.552496 3.924025 5.044873 2.652702 2.408052 2.162659 3.407125 1.092036 4.317871 0.000000 4.510107 4.981206 5.395758 4.704454 6.113936 6.481764 7.301307 6.739771 7.713373 3.777850 6.793540 6.082098 4.357689 6.876594 8.017500 6.373588 7.281677 7.339028 8.293355 7.078171 8.240734 8.741440 9.040816 10.384701 10.481147 10.852762 10.975105 4.475796 6.248878 3.797110 4.601830 2.438626 1.396045 2.787812 2.148232 3.879695 0.000000 4.371595 5.386490 4.933905 5.406010 6.606591 6.272585 6.950960 6.946150 8.005277 3.403102 7.350790 6.992629 5.498675 7.962270 8.963800 7.769226 8.705892 8.534998 9.713156 8.720277 8.664001 8.875261 9.697787 10.973526 11.084814 11.224582 11.719047 4.899231 6.438558 3.753806 4.046012 2.440450 2.792209 1.392233 3.881846 2.156513 2.415366 0.000000 5.195653 5.418947 6.200021 4.956398 6.503987 7.194301 8.063195 7.273595 8.200772 4.530001 7.318283 6.459761 4.727064 7.099936 8.268995 6.413021 7.215146 7.357174 8.225471 6.852415 8.774112 9.362912 9.467227 10.809978 10.877694 11.365744 11.330626 5.170649 6.946892 4.679521 5.558971 3.423543 2.155166 3.880402 2.462958 4.972334 1.092696 3.408339 0.000000 4.969710 6.061890 5.461503 6.091406 7.304481 6.847268 7.482985 7.603836 8.677767 3.953226 8.221562 7.933331 6.511524 8.893464 9.847120 8.734209 9.622582 9.374455 10.638642 9.652007 9.471238 9.580996 10.562316 11.800049 11.894019 11.990387 12.588571 5.815461 7.249414 4.617553 4.726192 3.426648 3.884945 2.154259 4.974498 2.479847 3.407736 1.092747 4.314355 0.000000 4.696662 5.407318 5.544791 5.168523 6.658855 6.802882 7.601777 7.228328 8.272585 3.743479 7.626593 7.040927 5.399681 7.870762 8.951138 7.452332 8.307544 8.221013 9.347628 8.152888 9.017788 9.368479 9.941314 11.252379 11.327182 11.629785 11.924378 5.220142 6.924674 4.281711 4.848569 2.824725 2.423975 2.421194 3.403666 3.410504 1.396815 1.400200 2.162116 2.164891 0.000000 5.474637 6.096290 6.423289 5.713596 7.389744 7.698347 8.538011 8.060153 9.114673 4.470272 8.657226 8.008449 6.361139 8.746592 9.826336 8.226663 8.972627 8.860409 10.037578 8.722800 10.042347 10.384514 10.957764 12.258745 12.294108 12.659714 12.926925 6.292728 8.007668 5.373715 5.920914 3.917145 3.414468 3.411672 4.303267 4.313054 2.164225 2.167036 2.495428 2.497965 1.092434 0.000000 2.350433 3.614635 1.348967 4.497935 4.160945 2.435101 2.766994 3.670314 4.574237 2.574998 4.715611 4.902937 4.533979 5.815039 6.345126 6.296285 7.193772 6.748683 7.958376 7.755419 5.472580 5.185790 6.762345 7.726063 7.721185 7.731256 8.689707 3.546514 4.056650 3.173402 3.059299 3.584189 4.687593 3.466502 5.236321 3.023912 5.466077 4.463349 6.417508 4.830508 5.375043 6.272468 0.000000 3.650228 4.777028 2.376612 5.751600 5.040086 2.823310 2.575969 4.217458 4.886940 3.986696 4.749051 5.303781 5.256676 6.297714 6.661450 7.017400 7.966875 7.551714 8.601673 8.649024 5.230872 4.744569 6.541504 7.385616 7.477212 7.196455 8.378095 3.998971 3.907419 3.731000 3.257784 4.498180 5.731626 4.399908 6.198065 3.715618 6.639665 5.530657 7.620118 5.822550 6.558794 7.488682 1.414852 0.000000 4.042875 5.030939 2.723788 6.047915 5.121056 2.828710 2.387340 4.173279 4.711622 4.507764 5.196791 5.784150 5.973187 6.596263 6.782182 7.381147 8.193197 7.667889 8.767722 8.945327 5.409280 4.704344 6.729075 7.388680 7.373252 7.122658 8.435205 4.884751 4.620999 4.764359 4.346871 5.504772 6.675948 5.375826 7.121300 4.696977 7.536658 6.413033 8.488638 6.631515 7.425482 8.305525 2.088849 1.103677 0.000000 4.370194 5.617885 3.259682 6.517680 6.026289 3.897522 3.664798 5.283103 5.981617 4.468549 5.595893 6.179832 5.950887 7.267993 7.690923 7.945798 8.944596 8.556742 9.611363 9.576714 6.134864 5.676812 7.416807 8.286896 8.453722 8.040386 9.253518 4.521226 4.497216 3.962470 3.259827 4.613336 5.954471 4.253265 6.536599 3.364221 6.782997 5.352151 7.824702 5.493254 6.533123 7.430925 2.021102 1.097799 1.792948 0.000000 4.004233 4.977339 2.697236 5.984313 5.066933 2.797802 2.341070 4.131007 4.662648 4.465884 3.900743 4.650154 4.783838 5.749620 6.092817 6.594113 7.644074 7.349268 8.193936 8.375212 4.345890 3.929362 5.623311 6.503740 6.708574 6.295328 7.460700 3.424142 2.954314 3.406586 2.906365 4.479681 5.681957 4.676813 5.979364 4.082812 6.763678 5.943178 7.705017 6.379985 6.880694 7.883446 2.087001 1.102587 1.795872 1.796457 0.000000 C20H19NO5S2 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 0 0 0 0 0 0 0 0 0 0 0 398.34769999999986 AuxInfo=1/0/N:1;2;3;6;8;11;12;14;17;21;24;28;30;32;33;34;37;38;41;44;5;15;16;22;23;43;13;29;4;7;9;10;18;19;20;25;26;27;31;35;36;39;40;42;45;46;47/rA:47nC0C0C0H0N0C0H0C0H0H0C0C0S0C0O0O0C0H0H0H0C0O0O0C0H0H0H0C0S0C0H0C0C0C0H0H0C0C0H0H0C0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6108,.3161,2.0015;-.8331,1.4503,2.2037;-.9692,-.9314,1.9322;-1.3144,2.4342,2.2337;.4996,1.4317,2.3532;.4235,-.9687,2.0816;1.0042,-1.8854,1.996;1.0944,.2383,2.2961;2.1845,.2275,2.392;-2.691,.3775,1.8656;1.8672,-.6495,-.994;1.4829,.6397,-.8524;-.1913,1.0366,-1.2607;2.3173,1.6804,-.2028;3.3796,1.4657,.3363;1.7126,2.8709,-.2455;2.2333,3.8809,.6242;2.0233,3.5854,1.6634;3.3152,4.0037,.4766;1.6999,4.8043,.3696;3.183,-1.1963,-.5216;3.2756,-1.9491,.4177;4.1952,-.7675,-1.2683;5.5065,-1.0437,-.7696;5.6641,-.488,.1666;5.6367,-2.1191,-.5816;6.204,-.697,-1.5408;-.7138,-.6532,-1.3958;.6569,-1.7847,-1.5478;-1.9837,-1.1109,-1.3201;-2.1085,-2.1977,-1.319;-3.1969,-.3295,-1.0987;-3.3399,1.0165,-1.4892;-4.2673,-.9377,-.4084;-2.5632,1.5008,-2.0824;-4.1699,-1.9788,-.0937;-4.4914,1.7362,-1.165;-5.4145,-.2177,-.086;-4.5801,2.7791,-1.4787;-6.2243,-.7058,.462;-5.5299,1.1277,-.4562;-6.4293,1.6935,-.2023;-1.7454,-2.0127,1.7131;-1.1247,-3.2785,1.5926;-.6077,-3.5653,2.5245;-1.9275,-3.9997,1.3914;-.4004,-3.2938,.7614; 0.2676265 0.1252732 0.1149938 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. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 515 515 515 515 515 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1999.81423420632 -1999.81423421 1 1.986073354644e+03 -1.100047673181e+04 3.861725349482e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 5905580032 LenX= 5905019115 LenY= 5904745063 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= 47. Will process 48 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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. 14266 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 5905580032 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= 770000000 NMat= 141 IRICut= 352 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 72.00% of shell-pairs survive, threshold= 0.20 IRatSp=72. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 4.21D-14 1.00D-09 XBig12= 5.07D+02 1.45D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 4.21D-14 1.00D-09 XBig12= 1.58D+02 1.63D+00. 141 vectors produced by pass 2 Test12= 4.21D-14 1.00D-09 XBig12= 2.70D+00 9.85D-02. 141 vectors produced by pass 3 Test12= 4.21D-14 1.00D-09 XBig12= 1.23D-02 6.63D-03. 141 vectors produced by pass 4 Test12= 4.21D-14 1.00D-09 XBig12= 3.14D-05 5.12D-04. 129 vectors produced by pass 5 Test12= 4.21D-14 1.00D-09 XBig12= 4.02D-08 1.50D-05. 27 vectors produced by pass 6 Test12= 4.21D-14 1.00D-09 XBig12= 3.83D-11 3.68D-07. 3 vectors produced by pass 7 Test12= 4.21D-14 1.00D-09 XBig12= 3.39D-14 1.10D-08. 2 vectors produced by pass 8 Test12= 4.21D-14 1.00D-09 XBig12= 5.54D-16 1.38D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 866 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 269.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 374.150 -8.749 272.251 -5.187 1.368 163.439 571.571 -12.939 510.944 -12.849 -0.228 269.479 (Enter /aplic/Gaussian/g16_a03/g16/l716.exe) PT11478.900S 2026-10-26T10:20:58.000 -88.89033 -88.88103 -19.18893 -19.18428 -19.17356 -19.13793 -19.12938 -14.30897 -10.33571 -10.32811 -10.25805 -10.25372 -10.24959 -10.24850 -10.24837 -10.24103 -10.24073 -10.21463 -10.21336 -10.20515 -10.20252 -10.19468 -10.19453 -10.19406 -10.19356 -10.19331 -10.18558 -10.18404 -7.98514 -7.97508 -5.95412 -5.95008 -5.94474 -5.94417 -5.94012 -5.93447 -1.11222 -1.10424 -1.06889 -1.02225 -1.01477 -0.92438 -0.89965 -0.85599 -0.80840 -0.79080 -0.78916 -0.76186 -0.74842 -0.74249 -0.73405 -0.72539 -0.70898 -0.68937 -0.63247 -0.62297 -0.61181 -0.60102 -0.59846 -0.58488 -0.56049 -0.54917 -0.54362 -0.54066 -0.51502 -0.50421 -0.49833 -0.49343 -0.48710 -0.48110 -0.47814 -0.47462 -0.46426 -0.46200 -0.45772 -0.44807 -0.43751 -0.43502 -0.43149 -0.43097 -0.42702 -0.42214 -0.41727 -0.41120 -0.40055 -0.39694 -0.39268 -0.38555 -0.37610 -0.37023 -0.36926 -0.36558 -0.35906 -0.34870 -0.34697 -0.33484 -0.33307 -0.32031 -0.31605 -0.30911 -0.29753 -0.29000 -0.28651 -0.26367 -0.25938 -0.25587 -0.25084 -0.24507 -0.19861 -0.07126 -0.04593 -0.02062 -0.01121 -0.00934 -0.00627 0.00112 0.03252 0.04350 0.05845 0.05976 0.06985 0.07767 0.08059 0.08530 0.09109 0.09855 0.10300 0.11299 0.11944 0.12231 0.12392 0.12667 0.12879 0.13184 0.13449 0.13648 0.14185 0.14400 0.14803 0.15178 0.15349 0.16117 0.16721 0.17972 0.18298 0.19217 0.21318 0.23604 0.25367 0.25873 0.26551 0.28018 0.28514 0.29264 0.29471 0.30130 0.31224 0.31926 0.32321 0.32754 0.33150 0.34379 0.34689 0.35809 0.37394 0.38055 0.38689 0.39527 0.40092 0.40960 0.41397 0.41591 0.42361 0.42572 0.42942 0.43181 0.43549 0.44188 0.44673 0.45154 0.45428 0.45809 0.46145 0.47541 0.47690 0.48208 0.48434 0.48811 0.49383 0.50005 0.50372 0.51578 0.51637 0.51858 0.52963 0.53996 0.54374 0.55734 0.55912 0.56438 0.56675 0.58199 0.58968 0.59178 0.60114 0.60510 0.60888 0.61083 0.61287 0.61975 0.62131 0.62538 0.62922 0.63133 0.63211 0.63566 0.63825 0.63936 0.64537 0.64692 0.65097 0.65418 0.65978 0.66333 0.66847 0.67095 0.67523 0.67843 0.68323 0.68492 0.69184 0.69936 0.70136 0.70768 0.71846 0.72263 0.72589 0.73078 0.73704 0.73807 0.74865 0.75230 0.75995 0.76314 0.76778 0.76994 0.78083 0.79296 0.79521 0.81371 0.82003 0.82653 0.83666 0.84278 0.84900 0.85670 0.87354 0.87990 0.88744 0.89436 0.91363 0.91989 0.92454 0.93528 0.94084 0.94994 0.95902 0.98349 0.99185 0.99903 1.00603 1.02059 1.03291 1.04092 1.05087 1.06364 1.06668 1.07146 1.08459 1.09144 1.09712 1.10203 1.10983 1.12850 1.13024 1.14659 1.15089 1.16047 1.17480 1.18475 1.20034 1.20950 1.22116 1.22640 1.23278 1.24304 1.25023 1.25806 1.26530 1.27508 1.28375 1.28498 1.28902 1.29672 1.30720 1.31584 1.32412 1.33183 1.34862 1.35776 1.36369 1.38204 1.38827 1.40302 1.41402 1.42530 1.46130 1.47868 1.48909 1.49722 1.50451 1.50747 1.51544 1.52060 1.53418 1.54047 1.54499 1.55532 1.57503 1.60019 1.64195 1.64715 1.65384 1.67065 1.67318 1.67761 1.68967 1.69923 1.70911 1.71314 1.71674 1.72503 1.72771 1.73219 1.73426 1.74305 1.74728 1.75115 1.75520 1.75872 1.76206 1.76831 1.77499 1.77650 1.78315 1.78844 1.79791 1.80823 1.81408 1.81969 1.82199 1.83143 1.83664 1.84209 1.84792 1.85850 1.86627 1.87336 1.88133 1.89119 1.89730 1.90715 1.91474 1.92020 1.92392 1.93628 1.94738 1.95920 1.95966 1.97055 1.97668 1.98426 1.98922 1.99145 2.00163 2.00539 2.01854 2.03603 2.04920 2.07883 2.09194 2.09887 2.10459 2.11893 2.12024 2.12648 2.13453 2.14133 2.15174 2.15621 2.16767 2.17715 2.17986 2.20630 2.24199 2.25802 2.26660 2.27085 2.28040 2.30328 2.30669 2.30899 2.31314 2.31716 2.32018 2.33466 2.35138 2.35209 2.36103 2.36288 2.37081 2.37940 2.39122 2.40167 2.40687 2.41012 2.43743 2.44962 2.45267 2.45945 2.52935 2.55142 2.59298 2.60826 2.61553 2.62689 2.63238 2.63576 2.64344 2.64840 2.65126 2.65876 2.67285 2.69528 2.69719 2.70695 2.71014 2.72565 2.73137 2.73406 2.74249 2.75969 2.76473 2.79653 2.80109 2.81199 2.82612 2.85982 2.86339 2.87443 2.87703 2.87943 2.88524 2.89089 2.89395 2.90255 2.92467 2.95798 2.97015 2.98336 3.01200 3.02499 3.04977 3.05853 3.07509 3.09083 3.09483 3.11829 3.13553 3.16674 3.18758 3.22475 3.23688 3.29285 3.31714 3.41350 3.42411 3.42953 3.49025 3.60249 3.62346 3.64772 3.66072 3.67484 3.72306 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 37 38 39 40 41 42 43 44 45 46 47 C C C H N C H C H H C C S C O O C H H H C O O C H H H C S C H C C C H H C C H H C H O C H H H -0.020345 0.045783 0.238837 -0.006573 -0.141470 -0.093534 -0.006341 0.032661 0.014392 -0.004501 -0.091980 -0.066111 0.143186 0.240736 -0.230974 -0.306620 0.186617 0.047812 0.031210 0.028511 0.221904 -0.217386 -0.282285 0.191037 0.043780 0.032312 0.034030 -0.178883 0.132682 0.060406 -0.014714 0.051621 -0.026786 -0.008568 -0.008908 -0.027497 0.019891 0.019194 -0.015843 -0.015886 0.016773 -0.015041 -0.311193 0.171248 0.026694 0.030199 0.029922 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 5 6 8 11 12 13 14 15 16 17 21 22 23 24 28 29 30 32 33 34 37 38 41 43 44 C C C N C C C C S C O O C C O O C C S C C C C C C C O C -0.024845 0.039210 0.238837 -0.141470 -0.099875 0.047053 -0.091980 -0.066111 0.143186 0.240736 -0.230974 -0.306620 0.294149 0.221904 -0.217386 -0.282285 0.301158 -0.178883 0.132682 0.045692 0.051621 -0.035694 -0.036064 0.004049 0.003308 0.001733 -0.311193 0.258064 0.00000 -1.54074563e-01 -3.31266655e-01 -3.50178954e-01 3.74150213e+02 -8.74870193e+00 2.72251096e+02 -5.18711693e+00 1.36815835e+00 1.63439187e+02 -3.3247 -0.0015 0.0007 0.0010 1.4572 3.0994 24.1532 28.7137 33.6540 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.1497 28.7036 33.6505 41.7816 43.6792 48.9972 65.6304 71.9044 77.6313 80.8246 92.2688 108.6309 117.2434 123.9254 128.1752 135.2162 142.1296 153.3050 173.2564 192.1097 216.9782 222.5821 230.5897 256.1343 262.0217 281.9502 302.6989 305.4708 322.5317 328.3006 378.4297 395.9816 409.2893 421.8920 431.1200 452.9884 462.9439 502.9081 532.3940 557.3576 564.6454 588.6518 597.7853 628.4037 667.5297 680.1831 701.7235 716.0273 756.8100 759.2000 771.5366 783.2189 789.3882 825.9061 835.2723 842.8955 847.9532 856.9759 863.8105 876.7324 929.7870 949.6812 954.1661 982.1230 995.7430 1008.5121 1014.3455 1017.0991 1022.3447 1026.9731 1053.8132 1077.0670 1078.0938 1088.1168 1109.2203 1117.3638 1139.4333 1169.1862 1170.9431 1174.4582 1175.0416 1197.4826 1206.0036 1210.6164 1220.8664 1238.0842 1240.8794 1309.5220 1313.0037 1316.2365 1322.4872 1340.1250 1347.7346 1356.4238 1373.4290 1454.2117 1456.4033 1458.6525 1459.3974 1463.1671 1467.4650 1469.0978 1469.9644 1477.5182 1480.4816 1486.6144 1527.3063 1541.5253 1624.0792 1628.3023 1635.2908 1652.8487 1657.0798 1663.4528 1806.3973 1822.2347 3014.2160 3047.7651 3051.0015 3095.2428 3144.5887 3147.3337 3147.5250 3155.6747 3157.8908 3174.0357 3174.3494 3175.6584 3178.8089 3182.1955 3192.3319 3199.2476 3205.1195 3217.6896 3236.1721 5.3977 5.3060 5.5450 5.3053 6.3625 5.9367 4.7253 4.4112 3.5084 4.2657 6.5349 9.5979 4.9446 2.2489 1.8365 4.2785 3.3609 2.2946 1.7729 4.0650 5.8687 1.5656 4.9171 6.9547 3.1182 2.3559 4.8857 7.0930 4.9762 5.9866 7.7998 8.4920 2.6933 3.0184 8.4541 5.0600 12.2623 7.6001 2.8936 2.9438 4.8047 9.5615 7.7680 6.2669 6.4316 6.9461 10.7300 1.5864 3.5976 5.7748 2.2314 5.5048 6.6040 5.0078 5.1739 1.4346 1.6229 1.3143 1.2633 6.7830 1.8771 3.3536 6.5050 1.3605 1.4187 1.4650 4.8941 6.3642 1.3355 8.4696 2.1117 1.6339 7.6815 6.2756 1.5169 1.4427 4.4109 1.3180 1.0755 1.2860 1.3123 1.1179 1.3818 1.5776 1.7423 1.3440 1.9685 4.2100 3.0864 3.4506 5.6570 2.5658 1.2960 1.8245 4.8391 1.0503 1.0670 1.7504 1.5204 1.2564 1.1381 1.0429 1.1103 2.4170 1.0472 1.0724 2.4023 2.5480 6.5588 7.6950 8.6808 6.9963 6.1803 6.5589 11.9376 12.0190 1.0342 1.0304 1.0306 1.1067 1.1083 1.1085 1.1042 1.0909 1.0889 1.0921 1.0856 1.1086 1.1084 1.0891 1.0932 1.0962 1.0975 1.0950 1.0935 0.0019 0.0026 0.0037 0.0055 0.0072 0.0084 0.0120 0.0134 0.0125 0.0164 0.0328 0.0667 0.0400 0.0203 0.0178 0.0461 0.0400 0.0318 0.0314 0.0884 0.1628 0.0457 0.1540 0.2688 0.1261 0.1103 0.2638 0.3900 0.3050 0.3802 0.6581 0.7845 0.2658 0.3165 0.9258 0.6118 1.5484 1.1325 0.4832 0.5388 0.9025 1.9521 1.6355 1.4581 1.6885 1.8934 3.1130 0.4792 1.2141 1.9611 0.7826 1.9896 2.4246 2.0126 2.1268 0.6005 0.6875 0.5687 0.5554 3.0719 0.9561 1.7821 3.4894 0.7732 0.8288 0.8779 2.9669 3.8790 0.8224 5.2629 1.3817 1.1168 5.2603 4.3778 1.0996 1.0613 3.3741 1.0615 0.8688 1.0451 1.0675 0.9444 1.1841 1.3622 1.5300 1.2138 1.7858 4.2536 3.1350 3.5222 5.8293 2.7149 1.3870 1.9778 5.3781 1.3087 1.3334 2.1943 1.9079 1.5848 1.4440 1.3261 1.4135 3.1087 1.3523 1.3964 3.3017 3.5674 10.1927 12.0207 13.6772 11.2612 9.9987 10.6930 22.9506 23.5140 5.5362 5.6392 5.6521 6.2470 6.4570 6.4697 6.4450 6.4005 6.3977 6.4826 6.4453 6.5872 6.5992 6.4980 6.5639 6.6103 6.6427 6.6795 6.7473 0.0321 0.3539 0.2271 0.3553 0.2069 2.3714 0.4073 1.8406 0.6379 3.0763 0.4538 1.3881 1.4899 0.3708 0.2387 0.6785 0.4518 2.9377 1.1541 1.8154 3.7990 2.8642 1.4872 1.5203 1.8453 9.5741 6.0005 16.3233 11.8645 8.5569 1.4562 13.5237 0.1328 0.4190 1.1622 2.2163 6.0889 7.3008 16.8095 14.3069 3.2176 5.1142 14.4329 1.2353 5.3245 0.4885 46.1952 33.0366 4.3607 17.8851 11.1776 17.0848 23.7880 25.1663 1.9663 26.9534 57.4812 10.0826 2.2956 2.3013 6.2043 3.8950 10.9174 1.8004 0.0554 0.4535 0.1370 7.0714 0.2957 8.1630 2.6404 0.8587 87.1951 63.7004 6.2604 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AuxInfo=1/0/N:1;2;3;6;8;11;12;14;17;21;24;28;30;32;33;34;37;38;41;44;5;15;16;22;23;43;13;29;4;7;9;10;18;19;20;25;26;27;31;35;36;39;40;42;45;46;47/rA:47nC0C0C0H0N0C0H0C0H0H0C0C0S0C0O0O0C0H0H0H0C0O0O0C0H0H0H0C0S0C0H0C0C0C0H0H0C0C0H0H0C0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.694,-1.0094,-1.9176;-.9299,-2.1154,-1.5639;-1.0331,.1394,-2.3824;-1.4272,-3.0105,-1.1743;.4076,-2.1647,-1.6515;.3646,.1069,-2.4758;.958,.9666,-2.7818;1.0212,-1.0697,-2.1053;2.1141,-1.1023,-2.1512;-2.7793,-1.0045,-1.8129;1.6882,1.1861,.4787;1.2863,-.0322,.9079;-.4086,-.2071,1.3809;2.1253,-1.2529,.8217;3.2104,-1.2994,.2873;1.4982,-2.301,1.3631;2.0324,-3.5919,1.0535;1.8661,-3.7882,-.0166;3.1057,-3.6361,1.2844;1.4735,-4.3065,1.669;3.0301,1.4668,-.1329;3.1707,1.7246,-1.3039;4.0063,1.4142,.7672;5.3398,1.4408,.2519;5.5217,.5274,-.3335;5.4961,2.3211,-.3879;6.0021,1.4724,1.1247;-.9053,1.3669,.7313;.4789,2.4488,.4217;-2.1632,1.7432,.4086;-2.2684,2.7166,-.0794;-3.3813,.9444,.5072;-3.5626,-.0886,1.4478;-4.4145,1.1828,-.4244;-2.817,-.2591,2.2254;-4.2869,1.9762,-1.1638;-4.7141,-.8777,1.4295;-5.5618,.3943,-.4407;-4.8329,-1.6731,2.1692;-6.3419,.5882,-1.1809;-5.7148,-.6472,.4826;-6.6142,-1.2672,.4693;-1.7973,1.2055,-2.6974;-1.159,2.3934,-3.1254;-.6029,2.2371,-4.0658;-1.9556,3.1288,-3.2979;-.4656,2.7762,-2.3583; Gaussian 16 26-Oct-2026 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 135 C1[X(C20H19NO5S2)] RB3LYP def2TZVP SP #P B3LYP/def2tzvp geom=check EmpiricalDispersion=GD3BJ SCRF=(SMD,Solvent=Tetrahydrofuran) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.34769999999986 AuxInfo=1/0/N:1;2;3;6;8;11;12;14;17;21;24;28;30;32;33;34;37;38;41;44;5;15;16;22;23;43;13;29;4;7;9;10;18;19;20;25;26;27;31;35;36;39;40;42;45;46;47/rA:47nC0C0C0H0N0C0H0C0H0H0C0C0S0C0O0O0C0H0H0H0C0O0O0C0H0H0H0C0S0C0H0C0C0C0H0H0C0C0H0H0C0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.694,-1.0094,-1.9176;-.9299,-2.1154,-1.5639;-1.0331,.1394,-2.3824;-1.4272,-3.0105,-1.1743;.4076,-2.1647,-1.6515;.3646,.1069,-2.4758;.958,.9666,-2.7818;1.0212,-1.0697,-2.1053;2.1141,-1.1023,-2.1512;-2.7793,-1.0045,-1.8129;1.6882,1.1861,.4787;1.2863,-.0322,.9079;-.4086,-.2071,1.3809;2.1253,-1.2529,.8217;3.2104,-1.2994,.2873;1.4982,-2.301,1.3631;2.0324,-3.5919,1.0535;1.8661,-3.7882,-.0166;3.1057,-3.6361,1.2844;1.4735,-4.3065,1.669;3.0301,1.4668,-.1329;3.1707,1.7246,-1.3039;4.0063,1.4142,.7672;5.3398,1.4408,.2519;5.5217,.5274,-.3335;5.4961,2.3211,-.3879;6.0021,1.4724,1.1247;-.9053,1.3669,.7313;.4789,2.4488,.4217;-2.1632,1.7432,.4086;-2.2684,2.7166,-.0794;-3.3813,.9444,.5072;-3.5626,-.0886,1.4478;-4.4145,1.1828,-.4244;-2.817,-.2591,2.2254;-4.2869,1.9762,-1.1638;-4.7141,-.8777,1.4295;-5.5618,.3943,-.4407;-4.8329,-1.6731,2.1692;-6.3419,.5882,-1.1809;-5.7148,-.6472,.4826;-6.6142,-1.2672,.4693;-1.7973,1.2055,-2.6974;-1.159,2.3934,-3.1254;-.6029,2.2371,-4.0658;-1.9556,3.1288,-3.2979;-.4656,2.7762,-2.3583; chk=int_6_ome_opt.chk nproc=16 mem=44GB #P B3LYP/def2tzvp geom=check EmpiricalDispersion=GD3BJ SCRF=(SMD,Solve 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=101,11=2,14=-4,25=1,30=1,70=32201,72=20,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=20/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 spe 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 37 38 39 40 41 42 43 44 45 46 47 12 12 12 1 14 12 1 12 1 1 12 12 32 12 16 16 12 1 1 1 12 16 16 12 1 1 1 12 32 12 1 12 12 12 1 1 12 12 1 1 12 1 16 12 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 31.9720718 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 31.9720718 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 1 2 0 1 0 1 1 0 0 0 0 0 0 0 1 1 1 0 0 0 0 1 1 1 0 0 0 1 0 0 0 1 1 0 0 1 1 0 1 0 0 1 1 1 3.6000000 3.6000000 3.6000000 1.0000000 4.5500000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 13.6000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 13.6000000 3.6000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /aplic/Gaussian/g16_a03/g16/l101.exe) def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F 1134 A 994 A 994 1616 1134 109 109 3152.9913247781 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.1275312985 PCM SMD-Coulomb. Total charges None On-the-fly selection TetraHydroFuran 7.425700 1.974025 0.000000 1.390054 0.000000 1.404508 2.401005 0.000000 2.151294 1.095613 3.396597 0.000000 2.412912 1.341205 2.814019 2.075955 0.000000 2.407413 2.728716 1.401195 3.823984 2.416928 0.000000 3.418315 3.813935 2.192827 4.908236 3.374227 1.088505 0.000000 2.722360 2.278845 2.399803 3.260068 1.334678 1.397483 2.146677 0.000000 3.816427 3.261450 3.391240 4.139630 2.071376 2.151407 2.452450 1.094373 0.000000 1.090367 2.171801 2.163812 2.502045 3.395368 3.399831 4.334961 3.812318 4.906110 0.000000 4.690621 4.682511 4.084978 5.481702 4.171961 3.412565 3.348472 3.494311 3.512067 5.478022 0.000000 4.221466 3.919259 4.029292 4.535266 3.445287 3.509723 3.836539 3.197738 3.344899 4.987728 1.352719 0.000000 3.629945 3.547549 3.830520 3.927526 3.700517 3.945983 4.535821 3.865457 4.431870 4.056697 2.674216 1.768360 0.000000 4.706425 3.971016 4.709617 4.437731 3.146236 3.977785 4.390189 3.133634 2.976756 5.573000 2.501409 1.483678 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4.729833 3.800457 3.400067 3.789420 3.393081 6.532919 1.501174 2.524045 4.113151 3.020974 2.803693 4.333654 5.290834 5.383658 5.296570 6.245100 0.000000 5.613988 5.623836 4.620386 6.601401 4.783522 3.444473 2.766680 3.615329 3.134605 6.565793 2.380241 3.395460 4.873509 3.804783 3.417328 5.110323 5.926057 5.809541 5.953209 6.934975 1.207306 0.000000 6.750987 6.500570 6.077908 7.271170 5.622205 5.048583 4.699765 4.830274 4.293058 7.651907 2.347102 3.083836 4.743037 3.264069 2.868277 4.521943 5.388776 5.679794 5.155928 6.321006 1.328875 2.254824 0.000000 7.757869 7.433137 7.017620 8.224329 6.399121 5.828558 5.350498 5.523473 4.758900 8.727115 3.667472 4.362381 6.085541 4.232384 3.470407 5.476596 6.075280 6.283406 5.641932 7.070233 2.341658 2.684422 1.429829 0.000000 7.545751 7.079621 6.878578 7.842900 5.927806 5.600230 5.197545 5.093586 4.191879 8.569890 3.973621 4.448914 6.216708 4.004928 3.010742 5.202582 5.573839 5.664691 5.078286 6.615542 2.670408 2.811157 2.072337 1.100054 0.000000 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7.349268 8.193936 8.375212 4.345890 3.929362 5.623311 6.503740 6.708574 6.295328 7.460700 3.424142 2.954314 3.406586 2.906365 4.479681 5.681957 4.676813 5.979364 4.082812 6.763678 5.943178 7.705017 6.379985 6.880694 7.883446 2.087001 1.102587 1.795872 1.796457 0.000000 C20H19NO5S2 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 0 0 0 0 0 0 0 0 0 0 0 398.34769999999986 AuxInfo=1/0/N:1;2;3;6;8;11;12;14;17;21;24;28;30;32;33;34;37;38;41;44;5;15;16;22;23;43;13;29;4;7;9;10;18;19;20;25;26;27;31;35;36;39;40;42;45;46;47/rA:47nC0C0C0H0N0C0H0C0H0H0C0C0S0C0O0O0C0H0H0H0C0O0O0C0H0H0H0C0S0C0H0C0C0C0H0H0C0C0H0H0C0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6108,.3161,2.0015;-.8331,1.4503,2.2037;-.9692,-.9314,1.9322;-1.3144,2.4342,2.2337;.4996,1.4317,2.3532;.4235,-.9687,2.0816;1.0042,-1.8854,1.996;1.0944,.2383,2.2961;2.1845,.2275,2.392;-2.691,.3775,1.8656;1.8672,-.6495,-.994;1.4829,.6397,-.8524;-.1913,1.0366,-1.2607;2.3173,1.6804,-.2028;3.3796,1.4657,.3363;1.7126,2.8709,-.2455;2.2333,3.8809,.6242;2.0233,3.5854,1.6634;3.3152,4.0037,.4766;1.6999,4.8043,.3696;3.183,-1.1963,-.5216;3.2756,-1.9491,.4177;4.1952,-.7675,-1.2683;5.5065,-1.0437,-.7696;5.6641,-.488,.1666;5.6367,-2.1191,-.5816;6.204,-.697,-1.5408;-.7138,-.6532,-1.3958;.6569,-1.7847,-1.5478;-1.9837,-1.1109,-1.3201;-2.1085,-2.1977,-1.319;-3.1969,-.3295,-1.0987;-3.3399,1.0165,-1.4892;-4.2673,-.9377,-.4084;-2.5632,1.5008,-2.0824;-4.1699,-1.9788,-.0937;-4.4914,1.7362,-1.165;-5.4145,-.2177,-.086;-4.5801,2.7791,-1.4787;-6.2243,-.7058,.462;-5.5299,1.1277,-.4562;-6.4293,1.6935,-.2023;-1.7454,-2.0127,1.7131;-1.1247,-3.2785,1.5926;-.6077,-3.5653,2.5245;-1.9275,-3.9997,1.3914;-.4004,-3.2938,.7614; 0.2676265 0.1252732 0.1149938 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. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1108 1107 1107 1108 1108 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2000.68573162725 -2000.91488707984 -0.229155452585 -2001.36107665626 -0.446189576418 -2001.43716021078 -0.076083554528 -2001.45353576797 -0.016375557182 -2001.45447130455 -0.000935536584 -2001.45459692985 -0.000125625300 -2001.45461839420 -0.000021464348 -2001.45462036338 -0.000001969182 -2001.45462059433 -0.000000230953 -2001.45462062540 -0.000000031062 -2001.45462063159 -0.000000006199 -2001.45462063224 -0.000000000646 -2001.45462063203 0.000000000206 -2001.45462063 14 1.993796368118e+03 -1.101160444781e+04 3.863496149985e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 5905580032 LenX= 5902980161 LenY= 5901693071 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. 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1.09482 1.09532 1.10985 1.11376 1.12634 1.13358 1.14268 1.14638 1.14877 1.15983 1.16732 1.17301 1.18251 1.19503 1.20155 1.20810 1.21447 1.22033 1.22656 1.22820 1.23971 1.24727 1.25255 1.25929 1.26079 1.26240 1.26640 1.28061 1.28632 1.28742 1.29423 1.29806 1.30946 1.31487 1.32238 1.33229 1.33905 1.34680 1.34961 1.35541 1.36934 1.37266 1.38893 1.39577 1.39897 1.41364 1.41750 1.42162 1.43779 1.43982 1.45301 1.45593 1.45952 1.46775 1.47318 1.47962 1.48332 1.48728 1.49177 1.49746 1.49987 1.50572 1.51061 1.51344 1.51736 1.52116 1.52492 1.52762 1.53013 1.53601 1.53871 1.54297 1.54979 1.55107 1.56209 1.56646 1.57069 1.57614 1.58252 1.58792 1.59372 1.59701 1.60048 1.60376 1.60836 1.61773 1.61876 1.62223 1.62593 1.62696 1.63573 1.64020 1.64752 1.65178 1.65898 1.66308 1.66882 1.68190 1.68943 1.69215 1.69351 1.69950 1.70950 1.71032 1.71642 1.72035 1.72363 1.72857 1.73895 1.74552 1.74788 1.76505 1.76819 1.76982 1.77742 1.78016 1.78623 1.79119 1.79614 1.80390 1.81734 1.82284 1.83329 1.84046 1.84674 1.85394 1.85585 1.86605 1.87150 1.87315 1.87708 1.88294 1.88691 1.90807 1.91069 1.91335 1.91950 1.92245 1.92728 1.93339 1.94512 1.94780 1.95236 1.95824 1.96150 1.97094 1.97863 1.98420 1.98755 1.99413 2.00341 2.00867 2.01764 2.02019 2.02698 2.03538 2.04035 2.04621 2.05142 2.05800 2.06611 2.07284 2.07650 2.08578 2.09106 2.09616 2.10037 2.10171 2.10548 2.11576 2.11998 2.12444 2.13440 2.13621 2.14191 2.14791 2.15161 2.15829 2.16234 2.16861 2.16994 2.17843 2.18767 2.19646 2.20584 2.21984 2.22070 2.23077 2.24343 2.25173 2.25443 2.26092 2.26250 2.26934 2.27450 2.27884 2.29272 2.29703 2.30566 2.30786 2.31465 2.32502 2.33276 2.34205 2.35451 2.36836 2.37247 2.38587 2.39043 2.39742 2.40478 2.41152 2.42060 2.43280 2.45130 2.45479 2.46273 2.46587 2.47135 2.48341 2.48437 2.49701 2.50124 2.50977 2.51083 2.51654 2.52120 2.52345 2.53233 2.53765 2.54358 2.54512 2.55623 2.56966 2.57022 2.57415 2.57921 2.58930 2.60037 2.60838 2.61479 2.61906 2.62387 2.63307 2.63705 2.64024 2.64537 2.64938 2.65356 2.65716 2.66076 2.66816 2.67909 2.68391 2.68948 2.69432 2.70290 2.72046 2.72251 2.73380 2.73506 2.74088 2.74862 2.75402 2.75423 2.76558 2.76934 2.78169 2.78273 2.79016 2.79213 2.79826 2.80199 2.80431 2.81346 2.82410 2.82539 2.82935 2.83638 2.84215 2.84347 2.84920 2.86089 2.86499 2.87222 2.87640 2.87950 2.89098 2.89600 2.90741 2.91091 2.92600 2.92722 2.93332 2.94221 2.95610 2.96083 2.97131 2.98187 2.98373 2.99473 2.99936 3.00689 3.02702 3.03007 3.03247 3.04055 3.04559 3.04930 3.05821 3.06031 3.06642 3.07337 3.07676 3.08487 3.09612 3.09642 3.10299 3.10836 3.11182 3.12101 3.12696 3.13160 3.13657 3.14098 3.14348 3.14627 3.15106 3.15458 3.16250 3.16679 3.17306 3.17570 3.18034 3.18885 3.19243 3.19630 3.20474 3.20718 3.21145 3.21392 3.22005 3.22654 3.22871 3.23381 3.23635 3.24715 3.24814 3.25753 3.25984 3.26633 3.26642 3.27452 3.28022 3.28462 3.28676 3.29945 3.30313 3.30511 3.30703 3.31772 3.31988 3.33012 3.33271 3.33874 3.33959 3.34570 3.35550 3.35835 3.36060 3.36963 3.37372 3.37988 3.38558 3.39174 3.39538 3.39691 3.40395 3.40550 3.41374 3.41501 3.42551 3.43148 3.43465 3.43888 3.44380 3.45009 3.45281 3.45630 3.45804 3.46747 3.47255 3.47629 3.47761 3.48448 3.49584 3.49926 3.50417 3.51134 3.51332 3.51719 3.52560 3.53172 3.53608 3.54181 3.54280 3.55151 3.55533 3.56304 3.56688 3.57441 3.58048 3.58160 3.59263 3.59577 3.59847 3.60328 3.61258 3.61950 3.62821 3.63701 3.65757 3.66651 3.67992 3.69019 3.70090 3.70963 3.71884 3.72782 3.73072 3.74604 3.75377 3.75883 3.76501 3.78276 3.79626 3.80430 3.80728 3.82357 3.83847 3.87325 3.88224 3.90129 3.91122 3.92250 3.93467 3.93905 3.95265 3.95813 3.97994 3.99983 4.00197 4.02426 4.02767 4.04597 4.05231 4.05702 4.06792 4.09272 4.09686 4.11256 4.11922 4.12817 4.14444 4.15408 4.16069 4.16757 4.17180 4.17653 4.18783 4.19011 4.20694 4.21371 4.22417 4.22739 4.23294 4.23833 4.25635 4.26182 4.26547 4.28718 4.29524 4.30553 4.32319 4.32742 4.34171 4.35756 4.37093 4.37523 4.37961 4.38362 4.40298 4.41036 4.41983 4.43591 4.45206 4.47858 4.49048 4.50499 4.52602 4.53885 4.54683 4.55547 4.57130 4.57224 4.62308 4.63645 4.65442 4.66348 4.68989 4.71388 4.72152 4.73685 4.77489 4.78734 4.79569 4.80422 4.83416 4.84959 4.86965 4.88202 4.89813 4.90866 4.92607 4.94228 4.94860 4.95516 5.02507 5.04882 5.06512 5.08834 5.10443 5.13229 5.15675 5.16788 5.17868 5.20947 5.21838 5.23013 5.25549 5.26730 5.29863 5.30856 5.31422 5.35726 5.36432 5.37023 5.40639 5.42238 5.43483 5.45317 5.45947 5.48704 5.49122 5.52570 5.61881 5.62508 5.63004 5.64652 5.68716 5.69498 5.69604 5.76560 5.79379 5.82089 5.84629 5.92729 5.97072 5.98104 5.98743 6.01943 6.07678 6.10553 6.11280 6.17054 6.22972 6.23502 6.36654 6.37721 6.38756 6.41481 6.41688 6.51473 6.53819 6.55291 6.64633 6.66562 6.67344 6.68313 6.71804 6.76730 6.78489 6.82076 6.83372 6.86075 6.87191 6.91344 6.92849 7.00577 7.05579 7.13473 7.14556 7.17188 7.26482 7.31398 7.38874 7.41944 7.44378 8.95905 8.99264 9.37450 9.43880 9.53390 9.55762 19.92652 20.41260 22.08513 22.27958 22.29128 22.32857 22.37702 22.50548 22.52337 22.56276 22.61995 22.69001 22.69803 22.75726 22.78680 22.84763 22.87620 23.08251 23.17703 23.18152 23.34793 23.41298 32.44377 43.91203 44.01405 44.08364 44.20927 44.28492 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 37 38 39 40 41 42 43 44 45 46 47 C C C H N C H C H H C C S C O O C H H H C O O C H H H C S C H C C C H H C C H H C H O C H H H -0.188916 -0.050116 0.302718 0.139683 -0.304726 -0.240532 0.156934 -0.056413 0.149161 0.166216 0.078991 -0.041838 -0.018592 0.367571 -0.360545 -0.269424 -0.196230 0.139826 0.139990 0.146492 0.303171 -0.335392 -0.234742 -0.205693 0.147443 0.142930 0.150898 0.083783 0.014623 -0.242383 0.150812 0.183312 -0.202042 -0.210557 0.143466 0.133682 -0.148106 -0.138142 0.143323 0.141861 -0.148879 0.144279 -0.280777 -0.224699 0.145539 0.151041 0.130999 -0.00000 -1.2329 -1.4183 -1.2028 2.2312 -157.6068 -156.0982 -187.8327 0.4971 -8.8468 -3.2049 9.5724 11.0811 -20.6535 0.4971 -8.8468 -3.2049 98.3993 22.1969 -5.4728 -2.0685 0.9641 -3.2457 27.4755 -12.1789 8.4067 13.4889 -7517.0507 -2676.8092 -2328.9035 -207.5323 -363.7438 171.9316 -31.3995 -55.8472 -61.8511 -1812.0937 -1889.0659 -868.2803 10.6614 -16.3240 -15.4318 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GATCHAN83 AARTIGAS 2026-10-26T00:00:00.000 0 spe 0 1 Version=ES64L-G16RevA.03 State=1-A HF=-2001.4546206 RMSD=4.129e-09 Dipole=-0.492055,0.7099213,0.156476 Quadrupole=6.5932851,1.6989348,-8.29222,3.0295945,6.6920832,-10.7102104 PG=C01 [X(C20H19N1O5S2)] 0 -1.6940294164 -1.0094198898 -1.9176239506 0 -0.9298591361 -2.1153864982 -1.5638848767 0 -1.033141261 0.1394248044 -2.3824091573 0 -1.4272027396 -3.010492308 -1.1742669583 0 0.4075722392 -2.1646703845 -1.6515235261 0 0.3645602786 0.1069476393 -2.4758068025 0 0.9580264827 0.9665990456 -2.7818151712 0 1.0211871331 -1.0696979518 -2.1052611052 0 2.1141079019 -1.1023044036 -2.1512380767 0 -2.7793437578 -1.004476004 -1.8128931754 0 1.688189892 1.1860639276 0.4787005389 0 1.2863264949 -0.0322076726 0.9078506042 0 -0.4085770814 -0.2071292863 1.3809274777 0 2.1253092807 -1.2528563408 0.8216874719 0 3.2104275911 -1.2993667411 0.2873160819 0 1.4981916792 -2.3009727142 1.3630617171 0 2.0323608178 -3.5918729668 1.0534698844 0 1.8660918611 -3.7882464395 -0.0166200779 0 3.1057491435 -3.6360842016 1.2843813516 0 1.4734770572 -4.3065446061 1.6690321047 0 3.0300850697 1.4667866384 -0.1328828408 0 3.1706669144 1.7246190939 -1.3039285677 0 4.0062964252 1.4141764249 0.7672015177 0 5.339768995 1.4407744015 0.2518828779 0 5.5217358314 0.5273724681 -0.3335267791 0 5.4960795522 2.3210728538 -0.3879139805 0 6.0021101749 1.4724359619 1.1246673248 0 -0.9052916799 1.3669460686 0.7312847835 0 0.4789348727 2.4488008577 0.4217472973 0 -2.1632400491 1.7432176836 0.4086254884 0 -2.268359689 2.7165715009 -0.0793805906 0 -3.3812558898 0.9443706437 0.507190537 0 -3.5625885948 -0.0886013603 1.4478036971 0 -4.4144717617 1.1827814772 -0.4243568487 0 -2.817047033 -0.2591498037 2.2254079058 0 -4.2869305355 1.9762032299 -1.1637878505 0 -4.7140914597 -0.8776814514 1.4294550257 0 -5.5617604585 0.3942564922 -0.4407381385 0 -4.83290982 -1.6731136802 2.1691534675 0 -6.341903805 0.5882423939 -1.1809012696 0 -5.714785614 -0.6472023568 0.4825746212 0 -6.6141697438 -1.2671574057 0.4693082961 0 -1.7973435584 1.2054838155 -2.6974078056 0 -1.1589989296 2.3934113049 -3.1253681582 0 -0.602949171 2.2370561309 -4.0658273827 0 -1.9555959437 3.1288276531 -3.2978734866 0 -0.4656005953 2.7761643855 -2.3582984836