Gaussian 16 GINC-FUENTE APULGAR Optimization benzobicyclon CONF4 water EM64L-G16RevC.01 15-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 48 116 116 776 (5D, 7F) 6-311+G(d,p) 138 138 C1[X(C22H19ClO4S2)] C1[X(C22H19ClO4S2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 427.8159999999997 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;4;5;6;7;2;3;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nCl0S0S0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0859,-.0311,-2.3102;-2.9143,-1.3461,.4235;6.0472,-.3691,-.185;.8843,1.993,.5489;-.3529,-1.8548,.7631;6.3419,.4503,-1.3602;6.6006,.0363,1.1066;-3.0744,1.4013,-.0653;-1.2671,2.8823,.0669;-2.3205,2.4114,-.9219;-3.2898,2.1667,1.2613;-2.082,3.1174,1.3615;-2.1953,.2147,.2007;-.2893,1.7655,.3052;-.8333,.3956,.3115;.0601,-.7419,.4814;1.54,-.5927,.2936;-4.6455,-1.0568,.1428;2.1063,-.3153,-.9441;2.3746,-.849,1.3735;-5.4617,-.6907,1.2079;-5.1905,-1.3056,-1.1123;3.4776,-.2536,-1.1117;3.7495,-.7768,1.2381;4.2826,-.4773,-.0058;-6.8262,-.5451,1.0056;-6.5567,-1.1603,-1.3055;-7.3733,-.7776,-.2496;6.5419,-2.0379,-.5212;-4.0148,1.0975,-.5158;-.7181,3.7712,-.2432;-1.9064,1.9804,-1.8348;-2.9864,3.2288,-1.2032;-3.3758,1.4995,2.1186;-4.2244,2.7232,1.1923;-2.4095,4.1564,1.3865;-1.4877,2.9511,2.2602;1.9451,-1.0811,2.3389;-5.0348,-.513,2.1866;-4.5528,-1.601,-1.9354;3.8996,-.0325,-2.0827;4.3834,-.9548,2.0957;-7.4618,-.2524,1.8306;-6.9823,-1.3471,-2.2824;-8.4382,-.6649,-.4038;6.0682,-2.3777,-1.4402;7.626,-2.0468,-.6371;6.2528,-2.6782,.3096; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-5038339/Gau-37129.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-5038339/" chk=/home/apulgar/almacen/pesticidas/27_herbicides/benzobicyclon/gaussian/water #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization benzobicyclon CONF4 water 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 35 32 32 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 -0.0000000 (Enter /usr/local/gaussian/gaussian16/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 R51 1 2 2 3 3 3 3 4 5 8 8 8 8 9 9 9 9 10 10 11 11 11 12 12 13 14 15 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 24 26 26 27 27 28 29 29 29 19 13 18 6 7 25 29 14 16 10 11 13 30 10 12 14 31 32 33 12 34 35 36 37 15 15 16 17 19 20 21 22 23 24 38 26 39 27 40 25 41 25 42 28 43 28 44 45 46 47 48 1.7286 1.7328 1.7776 1.4627 1.4625 1.777 1.7728 1.22 1.2201 1.5239 1.5467 1.5005 1.086 1.5196 1.5476 1.5034 1.0898 1.0912 1.0912 1.5403 1.0897 1.0899 1.0897 1.0902 1.3784 1.474 1.4563 1.4993 1.3891 1.3887 1.3909 1.3907 1.3828 1.3834 1.0818 1.3872 1.0824 1.3874 1.0823 1.386 1.0817 1.3861 1.0812 1.3888 1.0818 1.3886 1.0818 1.082 1.0882 1.0903 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 13 6 6 6 7 7 25 10 10 10 11 11 13 10 10 10 12 12 14 8 8 8 9 9 32 8 8 8 12 12 34 9 9 9 11 11 36 2 2 8 4 4 9 13 13 14 5 5 15 16 16 19 2 2 21 1 1 17 17 17 24 18 18 26 18 18 27 19 19 25 20 20 25 3 3 23 21 21 28 22 22 28 26 26 27 3 3 3 46 46 47 2 3 3 3 3 3 3 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 18 7 25 29 25 29 29 11 13 30 13 30 30 12 14 31 14 31 31 9 32 33 32 33 33 12 34 35 34 35 35 11 36 37 36 37 37 8 15 15 9 15 15 14 16 16 15 17 17 19 20 20 21 22 22 17 23 23 24 38 38 26 39 39 27 40 40 25 41 41 25 42 42 23 24 24 28 43 43 28 44 44 27 45 45 46 47 48 47 48 48 103.7203 118.5562 108.3702 108.5872 107.6729 108.84 103.8254 102.8834 109.5092 112.3698 108.7186 111.9401 111.0753 103.0832 108.893 114.6321 108.83 112.2976 108.8628 100.5203 113.3396 109.852 113.8094 111.0141 108.1694 104.5935 112.5008 108.5277 112.8676 111.1866 107.1495 105.354 108.8043 112.294 110.7486 112.7632 106.8743 119.4701 121.1891 119.2983 121.2546 121.832 116.8102 119.0967 120.8647 120.0018 122.1254 116.9877 120.8803 122.2681 118.523 118.9962 119.565 119.6701 120.5483 119.7584 118.8325 121.4082 120.768 119.6632 119.5471 119.5487 120.2809 120.1687 119.524 120.2864 120.1868 118.1692 120.3187 121.5118 118.77 119.7665 121.4635 119.1117 119.0468 121.8408 120.1139 119.6764 120.2095 120.1337 119.6735 120.1928 120.1169 119.9398 119.9427 109.4258 107.7743 109.5693 109.9104 110.212 109.9084 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 18 18 13 13 6 6 7 7 29 29 6 6 6 7 7 7 25 25 25 11 11 11 13 13 13 30 30 30 10 10 10 13 13 13 30 30 30 10 10 11 11 30 30 12 12 12 14 14 14 31 31 31 10 10 10 14 14 14 31 31 31 10 10 12 12 31 31 8 8 8 34 34 34 35 35 35 2 2 8 8 4 4 9 9 13 13 14 14 5 5 15 15 16 16 20 20 16 16 19 19 2 2 22 22 2 2 21 21 1 1 17 17 17 17 38 38 18 18 39 39 18 18 40 40 19 19 41 41 20 20 42 42 21 21 43 43 22 22 44 44 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 13 13 18 18 25 25 25 25 25 25 29 29 29 29 29 29 29 29 29 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 28 8 15 21 22 23 24 23 24 23 24 46 47 48 46 47 48 46 47 48 9 32 33 9 32 33 9 32 33 12 34 35 12 34 35 12 34 35 2 15 2 15 2 15 8 32 33 8 32 33 8 32 33 11 36 37 11 36 37 11 36 37 4 15 4 15 4 15 9 36 37 9 36 37 9 36 37 14 16 14 16 13 16 13 16 5 17 5 17 19 20 19 20 1 23 1 23 24 38 24 38 26 39 26 39 27 40 27 40 25 41 25 41 25 42 25 42 28 43 28 43 28 44 28 44 3 24 3 24 3 23 3 23 27 45 27 45 26 45 26 45 3.6908 -178.6976 -89.1747 96.1421 22.1828 -157.5136 151.5616 -28.1348 -93.133 87.1706 -54.277 65.2123 -175.2192 175.3606 -65.1501 54.4184 60.8849 -179.6258 -60.0573 46.8366 168.6611 -70.2169 -68.6499 53.1747 174.2966 167.4079 -70.7676 50.3544 -30.0431 -152.8967 88.7158 86.0109 -36.8428 -155.2302 -150.9088 86.2375 -32.15 -149.9421 32.4007 98.3539 -79.3033 -25.2444 157.0984 -45.4957 -166.9878 70.694 69.9571 -51.535 -173.8532 -167.8451 70.6628 -51.6554 26.9779 -91.8116 150.0875 -88.5201 152.6904 34.5895 150.8805 32.0909 -86.0099 148.0888 -35.5392 -100.2269 76.1451 22.4656 -161.1624 1.9157 119.3979 -120.8937 124.5309 -117.987 1.7215 -115.0256 2.4566 122.165 -171.3375 6.4559 6.2782 -175.9284 171.6605 -6.1523 -4.689 177.4982 -12.9615 166.0778 164.812 -16.1487 112.1144 -62.5295 -66.9726 118.3835 3.9091 -176.416 178.5286 -1.7965 177.449 -4.2499 2.6264 -179.0725 -176.056 4.4111 -1.4204 179.0467 175.9265 -4.6848 1.2966 -179.3148 179.6864 -0.0866 0.0086 -179.7644 -1.6488 178.4473 -179.9518 0.1442 0.6793 -179.4921 -179.7873 0.0413 -0.4318 179.6105 -179.8211 0.2212 -178.6791 1.0084 1.091 -179.2215 179.4884 -0.1993 -0.6094 179.7029 0.1741 179.8971 -179.6536 0.0694 -0.2988 179.9782 179.6587 -0.0643 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 805 A 776 A 1241 805 3261.3148804468 48 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=131 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 NBasis= 776 RedAO= T EigKep= 1.15D-06 NBF= 776 NBsUse= 772 1.00D-06 EigRej= 5.67D-07 NBFU= 772 Berny optimization. local minimum Step number 17 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00214 0.00284 0.00677 0.00740 0.00885 0.00997 0.01524 0.01541 0.01638 0.01694 0.01891 0.01951 0.02058 0.02204 0.02222 0.02230 0.02235 0.02239 0.02242 0.02245 0.02248 0.02249 0.02262 0.02273 0.02283 0.02287 0.02294 0.02317 0.02474 0.02956 0.03352 0.03608 0.04290 0.04521 0.04670 0.04801 0.04891 0.05049 0.05108 0.05613 0.05661 0.06298 0.06446 0.06465 0.06828 0.06853 0.07055 0.07131 0.07670 0.08500 0.08680 0.08839 0.09537 0.09980 0.12912 0.14498 0.15001 0.15861 0.15960 0.15994 0.16000 0.16000 0.16001 0.16003 0.16004 0.16024 0.16086 0.18101 0.18212 0.21697 0.21996 0.22051 0.22344 0.23150 0.23406 0.23499 0.23822 0.24375 0.24632 0.24823 0.24987 0.24997 0.25248 0.25761 0.25835 0.26098 0.26816 0.27634 0.27870 0.28013 0.28111 0.28967 0.30056 0.31143 0.31511 0.31966 0.32824 0.33481 0.34594 0.34677 0.34721 0.34795 0.34822 0.34840 0.34843 0.34851 0.34879 0.35011 0.35052 0.35326 0.35697 0.35725 0.35761 0.35772 0.35775 0.35786 0.35801 0.35858 0.36961 0.42982 0.43140 0.43642 0.44258 0.46406 0.47399 0.47494 0.47622 0.47793 0.47895 0.48141 0.49196 0.51677 0.53233 0.69385 0.78523 0.90365 0.94361 0.94471 -1.23765571e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 3.32822 3.31002 3.40831 2.79544 2.79536 3.39934 3.38664 2.33001 2.32940 2.90045 2.95298 2.85256 2.05045 2.88965 2.95023 2.85701 2.05904 2.06303 2.06471 2.93120 2.05994 2.06218 2.06233 2.06195 2.62705 2.79748 2.76618 2.85094 2.64186 2.64245 2.64090 2.64037 2.62445 2.62412 2.04636 2.63375 2.04709 2.63469 2.04764 2.62792 2.04430 2.63002 2.04513 2.63695 2.04821 2.63644 2.04822 2.04834 2.05919 2.06180 2.05940 1.81107 2.05935 1.88842 1.89696 1.88623 1.89620 1.82226 1.79550 1.90914 1.96734 1.90746 1.94948 1.93007 1.79513 1.90828 2.01027 1.89946 1.96302 1.88445 1.75088 1.97422 1.91614 1.98419 1.93483 1.89992 1.82608 1.95355 1.88930 1.97101 1.94218 1.88085 1.83446 1.89281 1.95282 1.93319 1.97025 1.87958 2.08200 2.11821 2.08233 2.10346 2.12943 2.04824 2.06802 2.12303 2.09187 2.13208 2.03641 2.11434 2.15800 2.05060 2.07176 2.08904 2.08579 2.10587 2.10955 2.05395 2.11960 2.11353 2.07613 2.09332 2.08489 2.09846 2.09976 2.08487 2.09905 2.09922 2.06092 2.10664 2.11560 2.06640 2.10471 2.11207 2.06848 2.08052 2.13358 2.09728 2.08779 2.09812 2.09712 2.08795 2.09812 2.09619 2.09347 2.09351 1.88534 1.86041 1.88660 1.94117 1.94624 1.94032 0.09576 -3.08499 -1.53850 1.67820 0.42454 -2.75366 2.67302 -0.50518 -1.59373 1.51126 -0.96324 1.12438 -3.07152 3.05850 -1.13707 0.95022 1.04905 3.13667 -1.05923 0.81890 2.93850 -1.21878 -1.20711 0.91250 3.03840 2.92121 -1.24237 0.88353 -0.50680 -2.64702 1.56576 1.52041 -0.61980 -2.69021 -2.62134 1.52162 -0.54878 -2.60916 0.57076 1.72054 -1.38272 -0.43244 2.74749 -0.81488 -2.92737 1.20883 1.20144 -0.91105 -3.05804 -2.95671 1.21398 -0.93301 0.50186 -1.56636 2.64618 -1.52080 2.69417 0.62352 2.67509 0.60686 -1.46378 2.63845 -0.57067 -1.69627 1.37779 0.43926 -2.76987 0.00418 2.04502 -2.12889 2.13299 -2.10935 -0.00007 -2.03221 0.00863 2.11791 -2.96423 0.15260 0.13821 -3.02815 2.93313 -0.18415 -0.13985 3.02605 -0.31345 2.79847 2.80304 -0.36822 2.06350 -0.99614 -1.04999 2.17356 0.05060 -3.07648 3.10930 -0.01778 3.09873 -0.06470 0.03491 -3.12852 -3.08377 0.07062 -0.01817 3.13622 3.08206 -0.06927 0.01631 -3.13501 -3.13826 0.01010 -0.01074 3.13762 -0.02273 3.11599 3.14091 -0.00356 0.00842 -3.13379 3.13721 -0.00500 -0.00471 3.13577 -3.13657 0.00392 3.12742 0.02361 -0.02098 -3.12479 -3.11071 -0.00715 0.03377 3.13733 0.00300 3.14063 -3.13797 -0.00034 -0.00488 3.14068 3.13783 0.00020 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 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0.00010 -0.00001 -0.00016 -0.00003 0.00008 -0.00002 0.00005 -0.00003 0.00003 -0.00016 0.00002 0.00014 0.00009 -0.00011 0.00001 -0.00017 0.00021 -0.00005 0.00016 -0.00017 0.00003 -0.00005 -0.00003 0.00008 -0.00001 0.00008 -0.00007 -0.00002 0.00007 -0.00005 -0.00001 0.00003 -0.00002 -0.00004 -0.00002 0.00006 0.00004 -0.00001 -0.00004 -0.00018 0.00021 -0.00002 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00005 0.00006 -0.00003 -0.00006 -0.00262 -0.00178 -0.00043 -0.00060 0.00175 0.00184 0.00159 0.00168 0.00173 0.00182 0.00012 0.00018 0.00013 0.00012 0.00019 0.00013 -0.00000 0.00006 0.00001 0.00015 0.00017 0.00009 -0.00026 -0.00024 -0.00032 -0.00002 0.00000 -0.00008 -0.00014 -0.00035 -0.00022 -0.00012 -0.00033 -0.00021 -0.00005 -0.00026 -0.00013 0.00075 -0.00007 0.00072 -0.00011 0.00061 -0.00021 -0.00014 -0.00017 -0.00013 -0.00035 -0.00038 -0.00034 -0.00016 -0.00020 -0.00015 0.00002 -0.00016 -0.00006 -0.00005 -0.00024 -0.00013 -0.00003 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0.00000 -0.00009 -0.00005 -0.00010 -0.00007 0.00012 0.00014 0.00008 0.00011 0.00002 0.00002 -0.00000 -0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00003 -0.00001 -0.00000 0.00002 0.00003 0.00001 0.00003 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 3.32822 3.31002 3.40830 2.79544 2.79536 3.39934 3.38665 2.33000 2.32940 2.90045 2.95298 2.85256 2.05046 2.88966 2.95023 2.85700 2.05904 2.06302 2.06470 2.93120 2.05994 2.06218 2.06233 2.06195 2.62704 2.79748 2.76619 2.85094 2.64185 2.64245 2.64090 2.64036 2.62445 2.62412 2.04636 2.63375 2.04708 2.63469 2.04764 2.62792 2.04430 2.63002 2.04514 2.63695 2.04821 2.63643 2.04822 2.04834 2.05919 2.06180 2.05940 1.81108 2.05935 1.88842 1.89695 1.88623 1.89621 1.82225 1.79549 1.90916 1.96735 1.90745 1.94949 1.93006 1.79513 1.90826 2.01027 1.89948 1.96302 1.88446 1.75089 1.97422 1.91614 1.98419 1.93483 1.89991 1.82607 1.95355 1.88929 1.97102 1.94218 1.88085 1.83447 1.89283 1.95281 1.93320 1.97024 1.87957 2.08200 2.11820 2.08233 2.10347 2.12943 2.04823 2.06802 2.12302 2.09188 2.13208 2.03640 2.11435 2.15802 2.05058 2.07175 2.08904 2.08579 2.10587 2.10956 2.05394 2.11960 2.11353 2.07613 2.09332 2.08489 2.09846 2.09976 2.08487 2.09905 2.09922 2.06092 2.10665 2.11560 2.06640 2.10470 2.11208 2.06849 2.08051 2.13358 2.09728 2.08779 2.09812 2.09712 2.08795 2.09812 2.09619 2.09347 2.09351 1.88532 1.86041 1.88660 1.94117 1.94625 1.94032 0.09586 -3.08477 -1.53864 1.67807 0.42434 -2.75388 2.67282 -0.50540 -1.59392 1.51104 -0.96322 1.12440 -3.07150 3.05852 -1.13705 0.95024 1.04907 3.13669 -1.05920 0.81893 2.93854 -1.21875 -1.20707 0.91254 3.03843 2.92125 -1.24233 0.88356 -0.50687 -2.64711 1.56568 1.52034 -0.61989 -2.69029 -2.62142 1.52154 -0.54887 -2.60916 0.57065 1.72056 -1.38281 -0.43242 2.74739 -0.81485 -2.92735 1.20886 1.20148 -0.91102 -3.05800 -2.95668 1.21400 -0.93298 0.50179 -1.56646 2.64609 -1.52086 2.69408 0.62345 2.67501 0.60676 -1.46387 2.63838 -0.57073 -1.69634 1.37774 0.43920 -2.76990 0.00427 2.04514 -2.12878 2.13309 -2.10922 0.00004 -2.03210 0.00877 2.11803 -2.96425 0.15257 0.13831 -3.02807 2.93315 -0.18412 -0.13986 3.02606 -0.31354 2.79842 2.80294 -0.36829 2.06362 -0.99600 -1.04990 2.17367 0.05062 -3.07646 3.10930 -0.01778 3.09871 -0.06472 0.03491 -3.12851 -3.08376 0.07062 -0.01817 3.13622 3.08205 -0.06928 0.01631 -3.13501 -3.13826 0.01008 -0.01073 3.13760 -0.02274 3.11598 3.14090 -0.00357 0.00843 -3.13379 3.13722 -0.00500 -0.00471 3.13578 -3.13657 0.00392 3.12739 0.02360 -0.02098 -3.12477 -3.11068 -0.00714 0.03380 3.13734 0.00300 3.14062 -3.13796 -0.00034 -0.00487 3.14069 3.13783 0.00020 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.001000 0.000248 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.120505e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 3 3 3 3 4 5 8 8 8 8 9 9 9 9 10 10 11 11 11 12 12 13 14 15 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 24 26 26 27 27 28 29 29 29 19 13 18 6 7 25 29 14 16 10 11 13 30 10 12 14 31 32 33 12 34 35 36 37 15 15 16 17 19 20 21 22 23 24 38 26 39 27 40 25 41 25 42 28 43 28 44 45 46 47 48 1.7612 1.7516 1.8036 1.4793 1.4792 1.7989 1.7921 1.233 1.2327 1.5349 1.5627 1.5095 1.0851 1.5291 1.5612 1.5119 1.0896 1.0917 1.0926 1.5511 1.0901 1.0913 1.0913 1.0911 1.3902 1.4804 1.4638 1.5087 1.398 1.3983 1.3975 1.3972 1.3888 1.3886 1.0829 1.3937 1.0833 1.3942 1.0836 1.3906 1.0818 1.3917 1.0822 1.3954 1.0839 1.3951 1.0839 1.0839 1.0897 1.0911 1.0898 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 13 6 6 6 7 7 25 10 10 10 11 11 13 10 10 10 12 12 14 8 8 8 9 9 32 8 8 8 12 12 34 9 9 9 11 11 36 2 2 8 4 4 9 13 13 14 5 5 15 16 16 19 2 2 21 1 1 17 17 17 24 18 18 26 18 18 27 19 19 25 20 20 25 3 3 23 21 21 28 22 22 28 26 26 27 3 3 3 46 46 47 2 3 3 3 3 3 3 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 18 7 25 29 25 29 29 11 13 30 13 30 30 12 14 31 14 31 31 9 32 33 32 33 33 12 34 35 34 35 35 11 36 37 36 37 37 8 15 15 9 15 15 14 16 16 15 17 17 19 20 20 21 22 22 17 23 23 24 38 38 26 39 39 27 40 40 25 41 41 25 42 42 23 24 24 28 43 43 28 44 44 27 45 45 46 47 48 47 48 48 103.7666 117.9922 108.1984 108.6878 108.073 108.6444 104.4077 102.8747 109.3858 112.7204 109.2893 111.6972 110.5847 102.8531 109.3363 115.1802 108.831 112.4726 107.9711 100.3182 113.1146 109.7867 113.6857 110.8577 108.8572 104.6265 111.9301 108.2491 112.9306 111.2786 107.7648 105.1069 108.4502 111.8885 110.7638 112.8872 107.6918 119.2895 121.3643 119.3087 120.5193 122.0073 117.3555 118.4889 121.6405 119.8554 122.159 116.6778 121.1428 123.6444 117.4905 118.703 119.693 119.5072 120.6577 120.8682 117.6827 121.4442 121.0961 118.9536 119.9385 119.4554 120.2329 120.3076 119.4544 120.2665 120.2767 118.082 120.7018 121.215 118.3961 120.5907 121.013 118.5153 119.205 122.245 120.1652 119.6215 120.2133 120.1563 119.6305 120.2132 120.1031 119.9471 119.9494 108.0218 106.5935 108.0942 111.2206 111.5116 111.172 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 18 18 13 13 6 6 7 7 29 29 6 6 6 7 7 7 25 25 25 11 11 11 13 13 13 30 30 30 10 10 10 13 13 13 30 30 30 10 10 11 11 30 30 12 12 12 14 14 14 31 31 31 10 10 10 14 14 14 31 31 31 10 10 12 12 31 31 8 8 8 34 34 34 35 35 35 2 2 8 8 4 4 9 9 13 13 14 14 5 5 15 15 16 16 20 20 16 16 19 19 2 2 22 22 2 2 21 21 1 1 17 17 17 17 38 38 18 18 39 39 18 18 40 40 19 19 41 41 20 20 42 42 21 21 43 43 22 22 44 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 13 13 18 18 25 25 25 25 25 25 29 29 29 29 29 29 29 29 29 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 8 15 21 22 23 24 23 24 23 24 46 47 48 46 47 48 46 47 48 9 32 33 9 32 33 9 32 33 12 34 35 12 34 35 12 34 35 2 15 2 15 2 15 8 32 33 8 32 33 8 32 33 11 36 37 11 36 37 11 36 37 4 15 4 15 4 15 9 36 37 9 36 37 9 36 37 14 16 14 16 13 16 13 16 5 17 5 17 19 20 19 20 1 23 1 23 24 38 24 38 26 39 26 39 27 40 27 40 25 41 25 41 25 42 25 42 28 43 28 43 28 44 28 44 3 24 3 24 3 23 3 23 27 45 27 45 26 45 26 5.4864 -176.7566 -88.1496 96.1537 24.3245 -157.773 153.1526 -28.9449 -91.3138 86.5886 -55.1898 64.4221 -175.9849 175.2389 -65.1492 54.4437 60.1059 179.7179 -60.6892 46.9193 168.3638 -69.8312 -69.1623 52.2822 174.0873 167.3733 -71.1823 50.6228 -29.0373 -151.6628 89.7117 87.1134 -35.5121 -154.1377 -150.192 87.1825 -31.443 -149.4941 32.7024 98.5797 -79.2238 -24.7767 157.4197 -46.689 -167.726 69.2606 68.8377 -52.1994 -175.2127 -169.4071 69.5559 -53.4574 28.7546 -89.7459 151.6148 -87.1352 154.3643 35.7251 153.2713 34.7708 -83.8685 151.1723 -32.6972 -97.1889 78.9416 25.1679 -158.7016 0.2393 117.171 -121.9762 122.2114 -120.8569 -0.0041 -116.4372 0.4945 121.3473 -169.8378 8.7431 7.9187 -173.5004 168.0559 -10.551 -8.013 173.3801 -17.9595 160.3407 160.6023 -21.0975 118.2299 -57.0745 -60.1597 124.5359 2.899 -176.2694 178.1499 -1.0185 177.544 -3.7071 2.0002 -179.2508 -176.6872 4.046 -1.041 179.6922 176.589 -3.9687 0.9348 -179.623 -179.8091 0.5786 -0.6152 179.7726 -1.3025 178.533 179.9608 -0.2038 0.4827 -179.5529 179.749 -0.2866 -0.27 179.6666 -179.7122 0.2244 179.188 1.3528 -1.2018 -179.037 -178.2306 -0.4098 1.9347 179.7555 0.172 179.9448 -179.7922 -0.0195 -0.2794 179.9479 179.7844 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0624975947 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 427.8159999999997 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5.076700 7.247834 8.258721 8.222628 5.803505 5.681416 6.016749 10.847569 2.480550 2.547259 1.776692 0.000000 6.421864 3.381673 10.041039 4.519080 4.777149 10.496937 10.393068 2.214161 3.251182 3.356934 1.090075 2.216260 2.607699 3.564501 3.323898 4.471845 5.730952 3.557458 6.558048 6.431077 3.244256 4.746798 7.826870 7.711315 8.306127 4.264297 5.491149 5.289309 10.998876 2.749537 4.226869 4.253083 3.777602 0.000000 6.824136 4.369314 10.956361 5.201766 6.080408 11.201729 11.412301 2.168117 3.195619 2.888507 1.091260 2.196678 3.396468 4.158586 4.240143 5.612721 6.781871 3.987096 7.331203 7.671913 3.638213 4.810502 8.590497 8.877718 9.263135 4.201109 5.246778 4.977201 11.994819 2.371306 3.978762 3.909446 2.768662 1.762102 0.000000 6.455685 5.663426 9.913416 4.033674 6.468045 10.020261 10.238902 3.190262 2.169514 2.885905 2.190264 1.091339 4.157402 3.394765 4.267262 5.634494 6.371678 5.867028 6.766575 7.140030 5.776563 6.679678 7.801000 8.117600 8.391948 6.504219 7.316600 7.235719 11.215344 3.940584 2.402023 3.911948 2.777881 2.946627 2.334063 0.000000 6.010556 4.976346 8.851332 3.050679 5.271107 9.181285 9.045082 3.244036 2.213152 3.351276 2.216539 1.091138 3.562338 2.598490 3.355398 4.495611 5.219503 5.629447 5.894948 5.762970 5.589008 6.677200 6.918630 6.791336 7.286837 6.599532 7.541021 7.505933 10.112137 4.210945 2.739849 4.250497 3.782311 2.400198 2.955013 1.762204 0.000000 4.896156 5.296614 4.904523 3.791028 2.794401 5.991639 5.011908 6.213796 5.725510 6.498808 6.470581 6.160603 4.918444 4.245444 3.799178 2.648945 2.143371 7.068662 3.384340 1.082889 7.712320 7.984418 3.877306 2.145195 3.374921 9.103379 9.334589 9.833044 5.534645 7.053760 6.216003 6.471239 7.554599 6.143271 7.559079 7.160376 5.628011 0.000000 7.622186 2.906930 11.533903 6.661992 5.209109 12.120452 11.991305 3.527586 5.520466 5.048831 3.338383 4.797487 3.561920 5.617511 4.743742 5.490668 6.981091 2.156622 7.880741 7.684689 1.083271 3.409045 9.237592 9.066226 9.739141 2.154003 3.878761 3.400677 12.159563 3.243983 6.577325 5.654858 5.422193 2.664869 3.446617 5.451439 5.046696 7.274339 0.000000 5.797208 2.902969 10.718810 7.042276 5.046779 11.021408 11.655123 3.893316 5.961989 4.748873 5.185986 6.348206 3.699312 5.922098 4.812482 5.288618 6.521199 2.156965 6.780018 7.681007 3.409588 1.083564 8.092408 8.873215 9.029263 3.878987 2.154368 3.400802 10.994733 3.164121 6.863306 4.480339 5.184298 5.328116 5.426055 7.047708 7.009893 7.777897 4.303304 0.000000 2.830258 7.419569 2.885580 4.597440 5.512283 2.596569 4.202454 7.346338 6.244592 6.667911 8.223406 7.594361 6.506031 5.160290 5.333514 4.712164 3.411422 8.886705 2.152490 3.876215 9.970843 9.157237 1.081799 3.417020 2.159503 11.166336 10.450537 11.383552 3.672529 8.073842 6.137418 5.990936 7.529728 8.558081 9.158704 8.307271 7.605802 4.959041 9.987049 8.495831 0.000000 5.630466 7.578807 2.899483 4.963493 4.968945 4.237818 2.651937 8.230250 7.268272 8.167888 8.545149 7.943682 7.033929 5.812825 5.749756 4.637112 3.408217 9.356554 3.869718 2.151536 10.098662 10.139183 3.415943 1.082239 2.158768 11.479826 11.515991 12.128227 3.607386 9.119819 7.445459 7.977927 9.186927 8.370048 9.629997 8.823672 7.396244 2.479828 9.707974 9.783269 4.310299 0.000000 9.448166 4.922135 13.814366 8.772306 7.500493 14.295747 14.352442 5.055714 7.189265 6.400792 4.891965 6.415312 5.564593 7.637512 6.887213 7.761279 9.250696 3.392413 9.999678 10.069493 2.147213 3.879295 11.382524 11.442527 12.017263 1.083869 3.401131 2.155025 14.420388 4.343576 8.154718 6.995455 6.399735 4.549467 4.441348 6.753722 6.881315 9.719493 2.476121 4.962854 12.029650 12.132771 0.000000 8.051401 4.919820 13.143054 9.065507 7.388862 13.378764 14.073846 5.318595 7.535029 6.169200 6.299304 7.644981 5.654350 7.865384 6.935648 7.620380 8.909803 3.392592 9.159210 10.067157 3.879367 2.147759 10.476535 11.290928 11.450924 3.401177 1.083873 2.154784 13.454373 4.285940 8.388812 6.088514 6.201994 6.478711 6.106422 8.097698 8.427280 10.101743 4.962631 2.476409 10.826124 12.193466 4.298309 0.000000 9.625401 5.667963 14.517003 9.790567 8.368263 14.847630 15.270504 5.785327 8.050837 6.872617 6.178978 7.671121 6.372852 8.572245 7.761754 8.615537 10.046558 3.866098 10.531634 11.071814 3.398614 3.398808 11.908359 12.394556 12.751300 2.152257 2.152039 1.083937 14.986738 4.772403 8.945784 7.174034 6.741989 6.174364 5.692063 7.968780 8.373071 10.912394 4.295161 4.295318 12.388537 13.209053 2.481940 2.481708 0.000000 5.536859 9.201135 2.368009 7.182316 6.812271 2.855935 3.564295 9.906094 9.107246 9.532724 10.769475 10.288668 8.763096 7.800874 7.619092 6.506505 5.152293 10.836042 4.472744 4.886276 11.953823 11.120688 3.352510 3.902841 2.991625 13.217197 12.472690 13.455166 1.089676 10.578774 9.147991 8.875827 10.490502 10.870513 11.784078 11.124403 10.124273 5.745126 11.920431 10.394401 3.236828 4.191785 14.094758 12.831987 14.491858 0.000000 7.041211 10.638657 2.349242 8.117074 8.119023 2.904526 2.909466 11.258176 10.237066 10.851472 11.968343 11.342427 10.128016 8.918443 8.891673 7.783425 6.347967 12.332169 5.803225 5.779085 13.372656 12.721196 4.553074 4.528076 3.779087 14.677376 14.089626 15.009197 1.091057 12.014957 10.184835 10.278881 11.798862 12.030699 13.005995 12.137587 11.052512 6.525664 13.240166 12.049664 4.467612 4.423409 15.504392 14.502668 16.061629 1.799573 0.000000 6.380545 9.278785 2.369077 7.270350 6.663995 3.566032 2.850829 10.196519 9.408722 10.005837 10.871049 10.386634 8.943083 7.984285 7.751894 6.501196 5.166190 11.022034 4.944515 4.434121 12.016526 11.496580 3.961344 3.303672 2.998097 13.346815 12.883203 13.745288 1.089788 10.936518 9.527863 9.507681 11.022659 10.809524 11.936424 11.273051 10.045240 5.045344 11.838663 10.885876 4.275907 3.139876 14.147029 13.361086 14.812188 1.801646 1.799143 0.000000 C22H19ClO4S2 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 0 427.8159999999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;4;5;6;7;2;3;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nCl0S0S0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1568,-.2033,2.1711;2.8518,-1.3688,-.7145;-6.1484,-.226,.0162;-.7835,2.1951,-.4668;.227,-1.6431,-1.3149;-6.4297,.4642,1.294;-6.7462,.3278,-1.2184;3.0803,1.2279,.3525;1.3424,2.8119,.4272;2.3015,2.0783,1.3655;3.4323,2.2576,-.7689;2.283,3.2982,-.72;2.1703,.1652,-.2141;.3474,1.8263,-.1422;.8167,.441,-.3706;-.135,-.5924,-.7816;-1.6148,-.433,-.5345;4.5803,-1.2548,-.212;-2.1763,-.287,.7374;-2.468,-.5338,-1.6378;5.5194,-.6977,-1.0842;4.9801,-1.8066,1.0077;-3.5516,-.22,.9189;-3.846,-.4497,-1.4888;-4.3646,-.2893,-.2072;6.8644,-.6751,-.7196;6.3282,-1.7813,1.3625;7.2688,-1.2142,.5023;-6.6397,-1.9425,.1705;3.9713,.7793,.7792;.7834,3.6292,.8821;1.7979,1.4817,2.1285;2.9788,2.781,1.8566;3.5316,1.7799,-1.7437;4.3919,2.7156,-.5233;2.6661,4.2857,-.4574;1.7529,3.3899,-1.6693;-2.0376,-.6593,-2.6235;5.2024,-.2762,-2.0304;4.2473,-2.2424,1.6764;-3.9734,-.1106,1.909;-4.4976,-.5051,-2.3511;7.5941,-.2371,-1.3907;6.6408,-2.2037,2.3105;8.3159,-1.1956,.7819;-6.1266,-2.3637,1.0347;-7.7213,-1.9454,.3134;-6.3628,-2.4578,-.7489; 0.3707128 0.0616849 0.0590460 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= 764 764 764 764 764 MxSgAt= 48 MxSgA2= 48. 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 NBasis= 776 RedAO= T EigKep= 1.24D-06 NBF= 776 NBsUse= 772 1.00D-06 EigRej= 6.34D-07 NBFU= 772 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= 764 764 764 764 764 MxSgAt= 48 MxSgA2= 48. 1 5.28654386e+00 -1.08157420e+00 3.31220702e-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 48 17 16 16 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007183957 0.002577466 -0.013585363 0.004208192 -0.009072537 0.002475503 -0.006391908 -0.011365264 -0.001492587 0.016949001 0.006464210 0.003732600 -0.004767881 -0.018380619 0.004604021 0.004303943 0.010217948 -0.013254466 0.008226169 0.005236243 0.014475592 -0.005471953 -0.002789242 -0.003661984 0.003669566 0.005166792 -0.002717068 -0.001602154 0.002265380 -0.006790239 -0.005047301 0.000521587 0.005836594 0.000013198 0.004961034 0.006014496 -0.004347038 0.001072954 -0.001577373 -0.011153276 -0.003056096 -0.002320121 0.005217412 -0.000751037 0.001048175 0.005265040 0.014074144 -0.001588715 -0.001051126 -0.001999694 0.000962453 -0.002778524 -0.000288644 -0.000375681 0.004253000 -0.000765228 0.004339408 -0.000331534 -0.001269984 0.005109234 0.000950882 0.001268151 0.005207861 0.002022047 -0.001231994 -0.004538577 0.002116980 0.000238116 -0.005378545 0.001673585 -0.002156304 0.005412080 -0.002611176 0.002813878 0.000559690 -0.002803356 0.001241398 0.003602109 -0.001963040 -0.000872582 -0.004456495 -0.005042094 0.000703096 -0.000708469 0.005037870 -0.009690644 -0.002076168 0.000446736 -0.000417220 0.000559523 0.001315941 -0.000800877 0.000172365 0.000637957 -0.000758026 -0.000257821 -0.000823773 0.001054340 0.000259317 0.000166559 -0.000860240 -0.000054352 -0.001053548 0.000706329 -0.000554698 -0.000485323 0.001287320 -0.000464893 0.001131639 -0.000709381 0.000350846 -0.001197586 -0.000225328 0.000446393 0.000445112 0.000320335 0.000566787 0.000708037 -0.000228477 -0.000663066 0.000719307 0.000303167 0.000140042 0.001408900 0.000377691 -0.000000094 -0.000895156 0.000404854 0.001159760 -0.000569261 -0.000247343 -0.001352298 -0.001473306 0.000136511 -0.000229700 -0.001655682 0.001723457 -0.001389846 0.001061420 0.001768940 0.000169098 -0.001248539 0.001031420 0.002284670 0.018380619 0.004567191 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2407.65543366381 -2407.65547383453 -0.000040170719 -2407.65547398896 -0.000000154431 -2407.65547416048 -0.000000171525 -2407.65547418916 -0.000000028678 -2407.65547419316 -0.000000004000 -2407.65547419314 0.000000000021 -2407.65547419323 -0.000000000089 -2407.65547419339 -0.000000000163 -2407.65547419324 0.000000000148 -2407.65547419320 0.000000000043 -2407.65547419 11 2.400558163048e+03 -1.214151973079e+04 4.096921976902e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323309675 LenY= 11322660845 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 /usr/local/gaussian/gaussian16/g16/l716.exe) PT115156.200S 2023-04-16T04:05:48.000 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 48 Cl S S O O O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.105261 0.209090 1.117075 -0.294981 -0.215757 -0.291694 -0.302197 0.550106 0.434988 -0.940209 -0.289106 -0.794510 0.135948 -1.417130 1.902712 -0.691179 -0.262901 1.053150 -0.284265 -0.191341 -0.282287 -0.392462 -0.235437 -0.422736 -0.104847 -0.462068 -0.410717 -0.178223 -0.761308 0.246079 0.175851 0.180492 0.185900 0.185106 0.178959 0.181166 0.183467 0.180471 0.176422 0.173753 0.201769 0.194891 0.169842 0.170651 0.170695 0.248789 0.262598 0.250124 -0.00000 -101.56897 -89.06813 -88.88640 -19.13508 -19.13494 -19.13474 -19.11948 -10.28764 -10.27155 -10.26205 -10.25743 -10.23131 -10.22069 -10.21578 -10.21354 -10.20779 -10.20664 -10.20299 -10.20017 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1.75975 1.77219 1.77681 1.78635 1.78866 1.79896 1.80318 1.81455 1.82237 1.82753 1.83240 1.84952 1.85613 1.86035 1.86837 1.87193 1.88002 1.88619 1.89837 1.90267 1.91127 1.92004 1.92651 1.93283 1.94026 1.94185 1.94604 1.95303 1.95662 1.96177 1.96722 1.97731 1.98064 1.98950 1.99769 2.00565 2.00888 2.01467 2.01849 2.02436 2.03316 2.03433 2.04638 2.04967 2.05961 2.06645 2.08274 2.08521 2.09652 2.11085 2.11305 2.11901 2.13210 2.13748 2.18993 2.19157 2.20688 2.21202 2.21818 2.22588 2.22926 2.25022 2.25684 2.26444 2.28989 2.30868 2.31884 2.32184 2.32720 2.33910 2.34343 2.34585 2.37052 2.38162 2.39081 2.41236 2.41359 2.42602 2.43594 2.44226 2.45771 2.45926 2.47136 2.50402 2.50950 2.51130 2.51340 2.53063 2.53588 2.54817 2.55481 2.58679 2.58850 2.60595 2.61305 2.61991 2.62617 2.63185 2.65316 2.66147 2.66962 2.68279 2.70215 2.70598 2.70729 2.71728 2.72194 2.73081 2.73320 2.74709 2.75234 2.76644 2.77216 2.77793 2.77963 2.78952 2.79836 2.80339 2.80935 2.81274 2.82145 2.82780 2.83284 2.83887 2.83970 2.84293 2.84847 2.85007 2.85605 2.85730 2.87037 2.87406 2.88025 2.88508 2.89765 2.90004 2.91462 2.92317 2.92733 2.93175 2.93758 2.94152 2.94681 2.96551 2.96709 2.98836 2.99276 3.00576 3.01002 3.02422 3.05511 3.06470 3.08079 3.08781 3.09836 3.10021 3.12087 3.13486 3.15806 3.17139 3.18711 3.20234 3.21733 3.23041 3.25347 3.26678 3.27990 3.30433 3.31699 3.34086 3.34199 3.35514 3.36765 3.38023 3.39179 3.43598 3.46404 3.48801 3.49225 3.50757 3.54373 3.55193 3.56254 3.56669 3.58165 3.60941 3.63469 3.65267 3.70331 3.72979 3.74573 3.74746 3.79492 3.81378 3.81892 3.87075 3.95262 3.98008 4.00391 4.04332 4.07516 4.08469 4.12461 4.14243 4.14387 4.14620 4.16059 4.19718 4.27305 4.30401 4.32003 4.42572 4.47586 4.82457 4.83421 5.01437 5.02200 5.08232 5.08607 5.10274 5.13475 5.13961 5.25117 5.26801 5.29188 5.74433 5.80297 8.05811 8.13469 9.86319 17.33160 17.39973 17.40602 17.51519 17.54842 17.60045 23.50743 23.59584 23.66028 23.83450 23.84651 23.86048 23.89758 23.91563 23.92289 23.94580 23.94720 23.95568 23.96045 23.98619 24.02822 24.04149 24.06444 24.06531 24.07410 24.08561 24.15544 24.18389 25.99173 26.39836 26.79081 49.86889 49.90971 49.99638 50.02912 189.24343 189.25006 215.87230 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 48 Cl S S O O O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.106559 0.185221 1.002963 -0.305443 -0.226761 -0.308274 -0.320382 0.575913 0.495516 -0.884430 -0.315836 -0.760866 0.128772 -1.641468 1.897217 -0.703502 -0.255518 1.065568 -0.157226 -0.166460 -0.252842 -0.450775 -0.228711 -0.462336 -0.022576 -0.453223 -0.394123 -0.183193 -0.723967 0.252016 0.178177 0.180714 0.186964 0.188334 0.180518 0.182078 0.184317 0.185665 0.178849 0.176625 0.205934 0.198194 0.172067 0.172749 0.172783 0.249662 0.263999 0.250540 -0.00000 5.36791699e+00 -1.29068605e+00 7.40252408e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 13.6439 -3.2806 1.8815 14.1583 -175.7554 -190.1003 -186.7623 50.8167 5.4776 -5.1151 8.4506 -5.8943 -2.5563 50.8167 5.4776 -5.1151 555.1599 19.6526 -3.3478 -24.5459 -256.2311 30.5428 35.8403 -5.4284 30.7989 -25.7330 -19579.1722 -2481.7158 -1409.0485 1632.2259 -45.3468 271.4342 -5.2405 57.7098 -18.5629 -3486.3951 -3629.4198 -656.4826 -179.9389 53.1052 36.4647 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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Gaussian 16 GINC-FUENTE APULGAR Optimization benzobicyclon CONF4 water EM64L-G16RevC.01 138 C1[X(C22H19ClO4S2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 427.8159999999997 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Optimization benzobicyclon CONF4 water 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 48 35 32 32 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/27_herbicides/benzobicyclon/gaussian/water/CONF4/opt-b3lyp-pople.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 R51 1 2 2 3 3 3 3 4 5 8 8 8 8 9 9 9 9 10 10 11 11 11 12 12 13 14 15 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 24 26 26 27 27 28 29 29 29 19 13 18 6 7 25 29 14 16 10 11 13 30 10 12 14 31 32 33 12 34 35 36 37 15 15 16 17 19 20 21 22 23 24 38 26 39 27 40 25 41 25 42 28 43 28 44 45 46 47 48 1.7612 1.7516 1.8036 1.4793 1.4792 1.7989 1.7921 1.233 1.2327 1.5349 1.5627 1.5095 1.0851 1.5291 1.5612 1.5119 1.0896 1.0917 1.0926 1.5511 1.0901 1.0913 1.0913 1.0911 1.3902 1.4804 1.4638 1.5087 1.398 1.3983 1.3975 1.3972 1.3888 1.3886 1.0829 1.3937 1.0833 1.3942 1.0836 1.3906 1.0818 1.3917 1.0822 1.3954 1.0839 1.3951 1.0839 1.0839 1.0897 1.0911 1.0898 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 13 6 6 6 7 7 25 10 10 10 11 11 13 10 10 10 12 12 14 8 8 8 9 9 32 8 8 8 12 12 34 9 9 9 11 11 36 2 2 8 4 4 9 13 13 14 5 5 15 16 16 19 2 2 21 1 1 17 17 17 24 18 18 26 18 18 27 19 19 25 20 20 25 3 3 23 21 21 28 22 22 28 26 26 27 3 3 3 46 46 47 2 3 3 3 3 3 3 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 18 7 25 29 25 29 29 11 13 30 13 30 30 12 14 31 14 31 31 9 32 33 32 33 33 12 34 35 34 35 35 11 36 37 36 37 37 8 15 15 9 15 15 14 16 16 15 17 17 19 20 20 21 22 22 17 23 23 24 38 38 26 39 39 27 40 40 25 41 41 25 42 42 23 24 24 28 43 43 28 44 44 27 45 45 46 47 48 47 48 48 103.7666 117.9922 108.1984 108.6878 108.073 108.6444 104.4077 102.8747 109.3858 112.7204 109.2893 111.6972 110.5847 102.8531 109.3363 115.1802 108.831 112.4726 107.9711 100.3182 113.1146 109.7867 113.6857 110.8577 108.8572 104.6265 111.9301 108.2491 112.9306 111.2786 107.7648 105.1069 108.4502 111.8885 110.7638 112.8872 107.6918 119.2895 121.3643 119.3087 120.5193 122.0073 117.3555 118.4889 121.6405 119.8554 122.159 116.6778 121.1428 123.6444 117.4905 118.703 119.693 119.5072 120.6577 120.8682 117.6827 121.4442 121.0961 118.9536 119.9385 119.4554 120.2329 120.3076 119.4544 120.2665 120.2767 118.082 120.7018 121.215 118.3961 120.5907 121.013 118.5153 119.205 122.245 120.1652 119.6215 120.2133 120.1563 119.6305 120.2132 120.1031 119.9471 119.9494 108.0218 106.5935 108.0942 111.2206 111.5116 111.172 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 18 18 13 13 6 6 7 7 29 29 6 6 6 7 7 7 25 25 25 11 11 11 13 13 13 30 30 30 10 10 10 13 13 13 30 30 30 10 10 11 11 30 30 12 12 12 14 14 14 31 31 31 10 10 10 14 14 14 31 31 31 10 10 12 12 31 31 8 8 8 34 34 34 35 35 35 2 2 8 8 4 4 9 9 13 13 14 14 5 5 15 15 16 16 20 20 16 16 19 19 2 2 22 22 2 2 21 21 1 1 17 17 17 17 38 38 18 18 39 39 18 18 40 40 19 19 41 41 20 20 42 42 21 21 43 43 22 22 44 44 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 13 13 18 18 25 25 25 25 25 25 29 29 29 29 29 29 29 29 29 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 28 8 15 21 22 23 24 23 24 23 24 46 47 48 46 47 48 46 47 48 9 32 33 9 32 33 9 32 33 12 34 35 12 34 35 12 34 35 2 15 2 15 2 15 8 32 33 8 32 33 8 32 33 11 36 37 11 36 37 11 36 37 4 15 4 15 4 15 9 36 37 9 36 37 9 36 37 14 16 14 16 13 16 13 16 5 17 5 17 19 20 19 20 1 23 1 23 24 38 24 38 26 39 26 39 27 40 27 40 25 41 25 41 25 42 25 42 28 43 28 43 28 44 28 44 3 24 3 24 3 23 3 23 27 45 27 45 26 45 26 45 5.4864 -176.7566 -88.1496 96.1537 24.3245 -157.773 153.1526 -28.9449 -91.3138 86.5886 -55.1898 64.4221 -175.9849 175.2389 -65.1492 54.4437 60.1059 179.7179 -60.6892 46.9193 168.3638 -69.8312 -69.1623 52.2822 174.0873 167.3733 -71.1823 50.6228 -29.0373 -151.6628 89.7117 87.1134 -35.5121 -154.1377 -150.192 87.1825 -31.443 -149.4941 32.7024 98.5797 -79.2238 -24.7767 157.4197 -46.689 -167.726 69.2606 68.8377 -52.1994 -175.2127 -169.4071 69.5559 -53.4574 28.7546 -89.7459 151.6148 -87.1352 154.3643 35.7251 153.2713 34.7708 -83.8685 151.1723 -32.6972 -97.1889 78.9416 25.1679 -158.7016 0.2393 117.171 -121.9762 122.2114 -120.8569 -0.0041 -116.4372 0.4945 121.3473 -169.8378 8.7431 7.9187 -173.5004 168.0559 -10.551 -8.013 173.3801 -17.9595 160.3407 160.6023 -21.0975 118.2299 -57.0745 -60.1597 124.5359 2.899 -176.2694 178.1499 -1.0185 177.544 -3.7071 2.0002 -179.2508 -176.6872 4.046 -1.041 179.6922 176.589 -3.9687 0.9348 -179.623 -179.8091 0.5786 -0.6152 179.7726 -1.3025 178.533 179.9608 -0.2038 0.4827 -179.5529 179.749 -0.2866 -0.27 179.6666 -179.7122 0.2244 179.188 1.3528 -1.2018 -179.037 -178.2306 -0.4098 1.9347 179.7555 0.172 179.9448 -179.7922 -0.0195 -0.2794 179.9479 179.7844 0.0117 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00134 0.00194 0.00237 0.00351 0.00689 0.00977 0.01152 0.01294 0.01387 0.01546 0.01582 0.01675 0.01694 0.01762 0.01805 0.01850 0.01927 0.02042 0.02211 0.02274 0.02301 0.02314 0.02532 0.02589 0.02703 0.02713 0.02846 0.02891 0.02901 0.03087 0.03248 0.03378 0.03770 0.03797 0.03861 0.04003 0.04091 0.04120 0.04132 0.04192 0.04311 0.04704 0.05168 0.05716 0.05950 0.06008 0.06584 0.06801 0.06927 0.07621 0.08045 0.08866 0.08956 0.09271 0.10712 0.11352 0.11417 0.11700 0.11765 0.11848 0.12137 0.12372 0.12428 0.12535 0.12675 0.12923 0.15249 0.15403 0.15850 0.16844 0.16911 0.17131 0.17426 0.17802 0.18223 0.18559 0.18797 0.19129 0.19343 0.19381 0.19943 0.20294 0.20438 0.20823 0.20951 0.21238 0.22011 0.22409 0.22672 0.23485 0.23749 0.24292 0.24485 0.24804 0.25871 0.26930 0.27612 0.28000 0.29207 0.31187 0.32417 0.33205 0.33322 0.33475 0.33508 0.33958 0.34003 0.34131 0.34286 0.34545 0.34736 0.34824 0.35034 0.35606 0.35682 0.35857 0.35892 0.35998 0.36071 0.36364 0.36475 0.40761 0.40879 0.41998 0.43502 0.45848 0.45861 0.46027 0.46428 0.48928 0.50059 0.50664 0.51035 0.52662 0.54768 0.69844 0.71560 0.73608 Angle between quadratic step and forces= 74.60 degrees. 1 2 0.00023964 0.00000003 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 3.32822 3.31002 3.40831 2.79544 2.79536 3.39934 3.38664 2.33001 2.32940 2.90045 2.95298 2.85256 2.05045 2.88965 2.95023 2.85701 2.05904 2.06303 2.06471 2.93120 2.05994 2.06218 2.06233 2.06195 2.62705 2.79748 2.76618 2.85094 2.64186 2.64245 2.64090 2.64037 2.62445 2.62412 2.04636 2.63375 2.04709 2.63469 2.04764 2.62792 2.04430 2.63002 2.04513 2.63695 2.04821 2.63644 2.04822 2.04834 2.05919 2.06180 2.05940 1.81107 2.05935 1.88842 1.89696 1.88623 1.89620 1.82226 1.79550 1.90914 1.96734 1.90746 1.94948 1.93007 1.79513 1.90828 2.01027 1.89946 1.96302 1.88445 1.75088 1.97422 1.91614 1.98419 1.93483 1.89992 1.82608 1.95355 1.88930 1.97101 1.94218 1.88085 1.83446 1.89281 1.95282 1.93319 1.97025 1.87958 2.08200 2.11821 2.08233 2.10346 2.12943 2.04824 2.06802 2.12303 2.09187 2.13208 2.03641 2.11434 2.15800 2.05060 2.07176 2.08904 2.08579 2.10587 2.10955 2.05395 2.11960 2.11353 2.07613 2.09332 2.08489 2.09846 2.09976 2.08487 2.09905 2.09922 2.06092 2.10664 2.11560 2.06640 2.10471 2.11207 2.06848 2.08052 2.13358 2.09728 2.08779 2.09812 2.09712 2.08795 2.09812 2.09619 2.09347 2.09351 1.88534 1.86041 1.88660 1.94117 1.94624 1.94032 0.09576 -3.08499 -1.53850 1.67820 0.42454 -2.75366 2.67302 -0.50518 -1.59373 1.51126 -0.96324 1.12438 -3.07152 3.05850 -1.13707 0.95022 1.04905 3.13667 -1.05923 0.81890 2.93850 -1.21878 -1.20711 0.91250 3.03840 2.92121 -1.24237 0.88353 -0.50680 -2.64702 1.56576 1.52041 -0.61980 -2.69021 -2.62134 1.52162 -0.54878 -2.60916 0.57076 1.72054 -1.38272 -0.43244 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1.93321 1.97024 1.87956 2.08201 2.11819 2.08233 2.10347 2.12942 2.04823 2.06802 2.12303 2.09187 2.13208 2.03640 2.11434 2.15802 2.05059 2.07175 2.08904 2.08579 2.10587 2.10955 2.05394 2.11960 2.11353 2.07613 2.09332 2.08489 2.09846 2.09976 2.08488 2.09905 2.09922 2.06092 2.10664 2.11560 2.06640 2.10470 2.11208 2.06849 2.08051 2.13357 2.09728 2.08779 2.09812 2.09712 2.08795 2.09812 2.09619 2.09347 2.09351 1.88532 1.86040 1.88660 1.94118 1.94625 1.94032 0.09586 -3.08479 -1.53859 1.67811 0.42426 -2.75397 2.67273 -0.50549 -1.59401 1.51095 -0.96319 1.12443 -3.07147 3.05854 -1.13702 0.95027 1.04910 3.13673 -1.05917 0.81895 2.93856 -1.21873 -1.20707 0.91254 3.03844 2.92125 -1.24232 0.88357 -0.50694 -2.64718 1.56560 1.52029 -0.61996 -2.69036 -2.62147 1.52146 -0.54894 -2.60919 0.57065 1.72053 -1.38282 -0.43245 2.74739 -0.81483 -2.92734 1.20887 1.20148 -0.91103 -3.05801 -2.95668 1.21399 -0.93298 0.50172 -1.56654 2.64601 -1.52092 2.69400 0.62337 2.67496 0.60669 -1.46395 2.63838 -0.57072 -1.69634 1.37774 0.43920 -2.76990 0.00435 2.04524 -2.12868 2.13319 -2.10909 0.00017 -2.03199 0.00891 2.11817 -2.96422 0.15256 0.13831 -3.02809 2.93314 -0.18410 -0.13987 3.02608 -0.31354 2.79843 2.80291 -0.36831 2.06362 -0.99601 -1.04990 2.17365 0.05060 -3.07648 3.10929 -0.01778 3.09872 -0.06471 0.03492 -3.12851 -3.08377 0.07061 -0.01817 3.13622 3.08206 -0.06926 0.01632 -3.13501 -3.13825 0.01008 -0.01073 3.13760 -0.02274 3.11597 3.14090 -0.00357 0.00842 -3.13379 3.13722 -0.00500 -0.00472 3.13578 -3.13658 0.00392 3.12739 0.02361 -0.02097 -3.12476 -3.11068 -0.00715 0.03380 3.13734 0.00300 3.14063 -3.13796 -0.00034 -0.00487 3.14069 3.13783 0.00020 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.001158 0.000240 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.667853e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 3 3 3 3 4 5 8 8 8 8 9 9 9 9 10 10 11 11 11 12 12 13 14 15 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 24 26 26 27 27 28 29 29 29 19 13 18 6 7 25 29 14 16 10 11 13 30 10 12 14 31 32 33 12 34 35 36 37 15 15 16 17 19 20 21 22 23 24 38 26 39 27 40 25 41 25 42 28 43 28 44 45 46 47 48 1.7612 1.7516 1.8036 1.4793 1.4792 1.7989 1.7921 1.233 1.2327 1.5349 1.5627 1.5095 1.0851 1.5291 1.5612 1.5119 1.0896 1.0917 1.0926 1.5511 1.0901 1.0913 1.0913 1.0911 1.3902 1.4804 1.4638 1.5087 1.398 1.3983 1.3975 1.3972 1.3888 1.3886 1.0829 1.3937 1.0833 1.3942 1.0836 1.3906 1.0818 1.3917 1.0822 1.3954 1.0839 1.3951 1.0839 1.0839 1.0897 1.0911 1.0898 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 13 6 6 6 7 7 25 10 10 10 11 11 13 10 10 10 12 12 14 8 8 8 9 9 32 8 8 8 12 12 34 9 9 9 11 11 36 2 2 8 4 4 9 13 13 14 5 5 15 16 16 19 2 2 21 1 1 17 17 17 24 18 18 26 18 18 27 19 19 25 20 20 25 3 3 23 21 21 28 22 22 28 26 26 27 3 3 3 46 46 47 2 3 3 3 3 3 3 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 18 7 25 29 25 29 29 11 13 30 13 30 30 12 14 31 14 31 31 9 32 33 32 33 33 12 34 35 34 35 35 11 36 37 36 37 37 8 15 15 9 15 15 14 16 16 15 17 17 19 20 20 21 22 22 17 23 23 24 38 38 26 39 39 27 40 40 25 41 41 25 42 42 23 24 24 28 43 43 28 44 44 27 45 45 46 47 48 47 48 48 103.7666 117.9922 108.1984 108.6878 108.073 108.6444 104.4077 102.8747 109.3858 112.7204 109.2893 111.6972 110.5847 102.8531 109.3363 115.1802 108.831 112.4726 107.9711 100.3182 113.1146 109.7867 113.6857 110.8577 108.8572 104.6265 111.9301 108.2491 112.9306 111.2786 107.7648 105.1069 108.4502 111.8885 110.7638 112.8872 107.6918 119.2895 121.3643 119.3087 120.5193 122.0073 117.3555 118.4889 121.6405 119.8554 122.159 116.6778 121.1428 123.6444 117.4905 118.703 119.693 119.5072 120.6577 120.8682 117.6827 121.4442 121.0961 118.9536 119.9385 119.4554 120.2329 120.3076 119.4544 120.2665 120.2767 118.082 120.7018 121.215 118.3961 120.5907 121.013 118.5153 119.205 122.245 120.1652 119.6215 120.2133 120.1563 119.6305 120.2132 120.1031 119.9471 119.9494 108.0218 106.5935 108.0942 111.2206 111.5116 111.172 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 18 18 13 13 6 6 7 7 29 29 6 6 6 7 7 7 25 25 25 11 11 11 13 13 13 30 30 30 10 10 10 13 13 13 30 30 30 10 10 11 11 30 30 12 12 12 14 14 14 31 31 31 10 10 10 14 14 14 31 31 31 10 10 12 12 31 31 8 8 8 34 34 34 35 35 35 2 2 8 8 4 4 9 9 13 13 14 14 5 5 15 15 16 16 20 20 16 16 19 19 2 2 22 22 2 2 21 21 1 1 17 17 17 17 38 38 18 18 39 39 18 18 40 40 19 19 41 41 20 20 42 42 21 21 43 43 22 22 44 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 13 13 18 18 25 25 25 25 25 25 29 29 29 29 29 29 29 29 29 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 8 15 21 22 23 24 23 24 23 24 46 47 48 46 47 48 46 47 48 9 32 33 9 32 33 9 32 33 12 34 35 12 34 35 12 34 35 2 15 2 15 2 15 8 32 33 8 32 33 8 32 33 11 36 37 11 36 37 11 36 37 4 15 4 15 4 15 9 36 37 9 36 37 9 36 37 14 16 14 16 13 16 13 16 5 17 5 17 19 20 19 20 1 23 1 23 24 38 24 38 26 39 26 39 27 40 27 40 25 41 25 41 25 42 25 42 28 43 28 43 28 44 28 44 3 24 3 24 3 23 3 23 27 45 27 45 26 45 26 5.4864 -176.7566 -88.1496 96.1537 24.3245 -157.773 153.1526 -28.9449 -91.3138 86.5886 -55.1898 64.4221 -175.9849 175.2389 -65.1492 54.4437 60.1059 179.7179 -60.6892 46.9193 168.3638 -69.8312 -69.1623 52.2822 174.0873 167.3733 -71.1823 50.6228 -29.0373 -151.6628 89.7117 87.1134 -35.5121 -154.1377 -150.192 87.1825 -31.443 -149.4941 32.7024 98.5797 -79.2238 -24.7767 157.4197 -46.689 -167.726 69.2606 68.8377 -52.1994 -175.2127 -169.4071 69.5559 -53.4574 28.7546 -89.7459 151.6148 -87.1352 154.3643 35.7251 153.2713 34.7708 -83.8685 151.1723 -32.6972 -97.1889 78.9416 25.1679 -158.7016 0.2393 117.171 -121.9762 122.2114 -120.8569 -0.0041 -116.4372 0.4945 121.3473 -169.8378 8.7431 7.9187 -173.5004 168.0559 -10.551 -8.013 173.3801 -17.9595 160.3407 160.6023 -21.0975 118.2299 -57.0745 -60.1597 124.5359 2.899 -176.2694 178.1499 -1.0185 177.544 -3.7071 2.0002 -179.2508 -176.6872 4.046 -1.041 179.6922 176.589 -3.9687 0.9348 -179.623 -179.8091 0.5786 -0.6152 179.7726 -1.3025 178.533 179.9608 -0.2038 0.4827 -179.5529 179.749 -0.2866 -0.27 179.6666 -179.7122 0.2244 179.188 1.3528 -1.2018 -179.037 -178.2306 -0.4098 1.9347 179.7555 0.172 179.9448 -179.7922 -0.0195 -0.2794 179.9479 179.7844 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 805 A 776 A 776 1241 805 116 116 3236.4332877230 48 48 48 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=131 Grimme-D3 -0.0624392873 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.074935 0.000000 5.436895 9.101866 0.000000 3.584783 5.096857 5.905721 0.000000 4.017484 2.706555 6.665231 4.058537 0.000000 5.386869 9.671683 1.479284 6.162519 7.453770 0.000000 6.558283 9.759789 1.479240 6.293264 7.246952 2.535846 0.000000 4.827939 2.816686 9.348548 4.066352 4.377682 9.586956 9.991820 0.000000 4.287118 4.589164 8.093859 2.387316 4.911857 8.165138 8.619978 2.352614 0.000000 4.220788 4.063490 8.861768 3.589966 5.033552 8.879444 9.570797 1.534851 1.529136 0.000000 5.980016 3.673010 9.928487 4.227043 5.078177 10.233848 10.369539 1.562652 2.470945 2.422084 0.000000 5.696668 4.701518 9.167912 3.268670 5.384906 9.380799 9.518259 2.464143 1.561197 2.416135 1.551125 0.000000 4.110348 1.751586 8.331030 3.592882 2.873635 8.736338 8.974253 1.509510 2.846386 2.484443 2.505779 3.175579 0.000000 3.425466 4.099813 6.814158 1.232987 3.664215 7.060285 7.329554 2.841013 1.511863 2.480917 3.177320 2.499356 2.467246 0.000000 3.281865 2.745062 7.007683 2.376260 2.362838 7.435228 7.611096 2.503134 2.556182 2.810536 3.209355 3.230385 1.390174 1.480362 0.000000 3.148661 3.086866 6.077095 2.879133 1.232664 6.711740 6.689111 3.864958 3.903005 4.204654 4.566041 4.581173 2.492048 2.547874 1.463801 0.000000 2.753698 4.567123 4.571640 2.757247 2.337814 5.228016 5.232360 5.058535 4.494378 5.025288 5.724284 5.398956 3.845365 3.018037 2.589010 1.508655 0.000000 6.300770 1.803598 10.780289 6.382503 4.507547 11.244697 11.480635 2.955118 5.237440 4.334894 3.737025 5.124968 2.797244 5.235969 4.131003 4.795554 6.257615 0.000000 1.761216 5.344243 4.037472 3.090455 3.439023 4.354936 5.008620 5.484059 4.699055 5.102927 6.340421 5.904509 4.472441 3.407206 3.273552 2.562719 1.398011 6.891284 0.000000 4.041776 5.463482 4.046722 3.414008 2.932141 5.028598 4.384202 6.152052 5.475147 6.212099 6.584850 6.172364 4.901869 3.966517 3.653112 2.485746 1.398324 7.227024 2.405718 0.000000 7.444059 2.775445 11.729079 6.962441 5.381167 12.238787 12.309101 3.423660 5.661181 4.905308 3.631720 5.154985 3.566289 5.831602 4.890922 5.663538 7.160229 1.397505 7.919061 8.008219 0.000000 6.448778 2.772649 11.283871 7.169873 5.292794 11.637177 12.125060 3.639669 5.907702 4.732439 4.697921 6.026495 3.643681 5.998563 4.928044 5.553482 6.910720 1.397221 7.321029 8.005795 2.428285 0.000000 2.702465 6.707577 2.749216 3.926230 4.614370 2.982034 3.882386 6.811671 5.778043 6.303987 7.600142 7.007578 5.845651 4.529409 4.602388 3.834452 2.430821 8.275081 1.388799 2.794467 9.301813 8.678470 0.000000 4.548309 6.804786 2.759704 4.173507 4.247785 3.905699 3.014706 7.360560 6.420971 7.233871 7.798812 7.225100 6.180457 4.957629 4.876961 3.780429 2.426793 8.560382 2.787504 1.388626 9.377440 9.272243 2.436402 0.000000 3.994213 7.314326 1.798854 4.366262 4.913459 2.662006 2.659891 7.618494 6.526147 7.246780 8.221576 7.571257 6.550644 5.165589 5.235105 4.279114 2.772957 8.996814 2.383464 2.388179 9.931244 9.544756 1.390635 1.391745 0.000000 8.539311 4.072120 13.041346 8.172656 6.734016 13.493973 13.656593 4.369310 6.630786 5.722718 4.514764 6.064375 4.795507 7.004439 6.159725 7.000237 8.484671 2.410614 9.165637 9.378508 1.393721 2.795428 10.553922 10.740379 11.247326 0.000000 7.692220 4.070591 12.645062 8.350725 6.664283 12.954252 13.492540 4.541468 6.843326 5.577784 5.407661 6.819266 4.854228 7.144896 6.190244 6.912648 8.276941 2.410786 8.657441 9.377142 2.795496 1.394219 10.012265 10.649787 10.909930 2.417945 0.000000 8.648658 4.584174 13.462364 8.797854 7.285182 13.823711 14.204177 4.850834 7.165048 6.021676 5.328115 6.834791 5.330259 7.587258 6.717999 7.540071 8.977963 2.782164 9.493495 9.992404 2.417468 2.417557 10.874007 11.317626 11.691700 1.395412 1.395142 0.000000 6.090066 9.549937 1.792132 7.198728 7.031868 2.664373 2.663626 10.225585 9.294370 9.876227 10.953050 10.386192 9.066730 7.944928 7.846816 6.711175 5.293925 11.247509 4.794150 4.760019 12.286898 11.650735 3.614352 3.575844 2.837586 13.592634 13.023568 13.931538 0.000000 5.403789 2.845837 10.198108 5.115194 4.926774 10.418543 10.911386 1.085054 3.341665 2.195354 2.207470 3.382775 2.146557 3.883049 3.374597 4.602148 5.865131 2.343286 6.239566 7.002164 2.837299 2.785086 7.590273 8.231922 8.461826 3.568173 3.528728 3.863203 10.971426 0.000000 4.484904 5.639772 7.978874 2.516208 5.738712 7.887730 8.485604 3.364800 1.089596 2.223342 3.409298 2.219234 3.888969 2.118837 3.425563 4.629547 4.925353 6.282226 4.910933 5.852475 6.709489 6.868470 5.797402 6.609794 6.560754 7.620419 7.762030 8.103278 9.308770 4.277280 0.000000 3.401696 4.161650 8.397703 3.729353 4.908065 8.332178 9.248429 2.205262 2.207105 1.091706 3.415933 3.413092 2.712935 2.716391 2.879459 4.062856 4.733270 4.550686 4.567024 6.036934 5.377841 4.711290 5.742466 6.976268 6.824107 6.199505 5.635464 6.312235 9.314064 2.652907 2.682211 0.000000 5.109648 4.883470 9.784398 4.460513 6.099480 9.705863 10.490365 2.164464 2.172956 1.092595 2.715366 2.718597 3.432857 3.439594 3.887232 5.294896 6.094909 4.809637 6.102477 7.270884 5.215832 5.076700 7.247834 8.258721 8.222628 5.803505 5.681416 6.016749 10.847569 2.480550 2.547259 1.776692 0.000000 6.421864 3.381673 10.041039 4.519080 4.777149 10.496937 10.393068 2.214161 3.251182 3.356934 1.090075 2.216260 2.607699 3.564501 3.323898 4.471845 5.730952 3.557458 6.558048 6.431077 3.244256 4.746798 7.826870 7.711315 8.306127 4.264297 5.491149 5.289309 10.998876 2.749537 4.226869 4.253083 3.777602 0.000000 6.824136 4.369314 10.956361 5.201766 6.080408 11.201729 11.412301 2.168117 3.195619 2.888507 1.091260 2.196678 3.396468 4.158586 4.240143 5.612721 6.781871 3.987096 7.331203 7.671913 3.638213 4.810502 8.590497 8.877718 9.263135 4.201109 5.246778 4.977201 11.994819 2.371306 3.978762 3.909446 2.768662 1.762102 0.000000 6.455685 5.663426 9.913416 4.033674 6.468045 10.020261 10.238902 3.190262 2.169514 2.885905 2.190264 1.091339 4.157402 3.394765 4.267262 5.634494 6.371678 5.867028 6.766575 7.140030 5.776563 6.679678 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0.3707128 0.0616849 0.0590460 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 NBasis= 776 RedAO= T EigKep= 1.24D-06 NBF= 776 NBsUse= 772 1.00D-06 EigRej= 6.34D-07 NBFU= 772 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= 764 764 764 764 764 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -2407.65547419349 -2407.65547419312 0.000000000374 -2407.65547419 2 2.400558162755e+03 -1.214151972952e+04 4.096921975920e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323309675 LenY= 11322660845 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= 48. Will process 49 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. 14963 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 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= 710000000 NMat= 144 IRICut= 360 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 7.61D-14 1.00D-09 XBig12= 5.02D+02 1.00D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 7.61D-14 1.00D-09 XBig12= 5.84D+01 8.67D-01. 144 vectors produced by pass 2 Test12= 7.61D-14 1.00D-09 XBig12= 6.95D-01 1.14D-01. 144 vectors produced by pass 3 Test12= 7.61D-14 1.00D-09 XBig12= 2.75D-03 4.12D-03. 144 vectors produced by pass 4 Test12= 7.61D-14 1.00D-09 XBig12= 8.56D-06 1.88D-04. 143 vectors produced by pass 5 Test12= 7.61D-14 1.00D-09 XBig12= 1.84D-08 1.03D-05. 70 vectors produced by pass 6 Test12= 7.61D-14 1.00D-09 XBig12= 3.18D-11 5.70D-07. 8 vectors produced by pass 7 Test12= 7.61D-14 1.00D-09 XBig12= 4.51D-14 2.91D-08. 1 vectors produced by pass 8 Test12= 7.61D-14 1.00D-09 XBig12= 8.22D-17 1.15D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 942 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 484.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 637.800 -28.078 390.432 22.299 -1.320 423.878 616.680 -32.049 415.986 22.469 2.108 477.790 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT83065.900S 2023-04-16T06:59:12.000 -101.56897 -89.06813 -88.88640 -19.13508 -19.13494 -19.13474 -19.11948 -10.28764 -10.27155 -10.26205 -10.25743 -10.23131 -10.22069 -10.21578 -10.21354 -10.20779 -10.20664 -10.20299 -10.20017 -10.19298 -10.18923 -10.18884 -10.18466 -10.18397 -10.18375 -10.18113 -10.17278 -10.17182 -10.17153 -9.48386 -8.13273 -7.97153 -7.24845 -7.23869 -7.23826 -6.09564 -6.09445 -6.09336 -5.93495 -5.93065 -5.92686 -1.12586 -1.06730 -1.05075 -1.02165 -0.91893 -0.89447 -0.87432 -0.86593 -0.82795 -0.81454 -0.79169 -0.77740 -0.76371 -0.76069 -0.75218 -0.72247 -0.72098 -0.69225 -0.64797 -0.63767 -0.62636 -0.61879 -0.60840 -0.59493 -0.58230 -0.56657 -0.54966 -0.52887 -0.52497 -0.51431 -0.50684 -0.50035 -0.48830 -0.48318 -0.47426 -0.47158 -0.47048 -0.46737 -0.46266 -0.45495 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2.34585 2.37052 2.38162 2.39081 2.41236 2.41359 2.42602 2.43594 2.44226 2.45771 2.45926 2.47136 2.50402 2.50950 2.51130 2.51340 2.53063 2.53588 2.54817 2.55481 2.58679 2.58850 2.60595 2.61305 2.61991 2.62617 2.63185 2.65316 2.66147 2.66962 2.68279 2.70215 2.70598 2.70729 2.71728 2.72194 2.73081 2.73320 2.74709 2.75234 2.76644 2.77216 2.77793 2.77963 2.78952 2.79836 2.80339 2.80935 2.81274 2.82145 2.82780 2.83284 2.83887 2.83970 2.84293 2.84847 2.85007 2.85605 2.85730 2.87037 2.87406 2.88025 2.88508 2.89765 2.90004 2.91462 2.92317 2.92733 2.93175 2.93758 2.94152 2.94681 2.96551 2.96709 2.98836 2.99276 3.00576 3.01002 3.02422 3.05511 3.06470 3.08079 3.08781 3.09836 3.10021 3.12087 3.13486 3.15806 3.17139 3.18711 3.20234 3.21733 3.23041 3.25347 3.26678 3.27990 3.30433 3.31699 3.34086 3.34199 3.35514 3.36765 3.38023 3.39179 3.43598 3.46404 3.48801 3.49225 3.50757 3.54373 3.55193 3.56254 3.56669 3.58165 3.60941 3.63469 3.65267 3.70331 3.72979 3.74573 3.74746 3.79492 3.81378 3.81892 3.87075 3.95262 3.98008 4.00391 4.04332 4.07516 4.08469 4.12461 4.14243 4.14387 4.14620 4.16059 4.19718 4.27305 4.30401 4.32003 4.42572 4.47586 4.82457 4.83421 5.01437 5.02200 5.08232 5.08607 5.10274 5.13475 5.13961 5.25117 5.26801 5.29188 5.74433 5.80297 8.05811 8.13469 9.86319 17.33160 17.39973 17.40602 17.51519 17.54842 17.60045 23.50743 23.59584 23.66028 23.83450 23.84651 23.86048 23.89758 23.91563 23.92289 23.94580 23.94720 23.95568 23.96045 23.98619 24.02822 24.04149 24.06444 24.06531 24.07410 24.08561 24.15544 24.18389 25.99173 26.39836 26.79081 49.86889 49.90971 49.99638 50.02912 189.24343 189.25006 215.87230 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 48 Cl S S O O O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.106559 0.185221 1.002963 -0.305443 -0.226761 -0.308274 -0.320382 0.575913 0.495516 -0.884430 -0.315836 -0.760866 0.128772 -1.641468 1.897217 -0.703502 -0.255519 1.065568 -0.157226 -0.166460 -0.252842 -0.450775 -0.228711 -0.462336 -0.022576 -0.453223 -0.394123 -0.183193 -0.723967 0.252016 0.178177 0.180714 0.186964 0.188334 0.180518 0.182078 0.184317 0.185665 0.178849 0.176625 0.205934 0.198194 0.172067 0.172749 0.172783 0.249662 0.263999 0.250540 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 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 Cl S S O O O O C C C C C C C C C C C C C C C C C C C C C C 0.106559 0.185221 1.002963 -0.305443 -0.226761 -0.308274 -0.320382 0.827928 0.673693 -0.516751 0.053016 -0.394471 0.128772 -1.641468 1.897217 -0.703502 -0.255519 1.065568 -0.157226 0.019205 -0.073993 -0.274151 -0.022777 -0.264142 -0.022576 -0.281156 -0.221374 -0.010410 0.040234 0.00000 5.36791690e+00 -1.29068611e+00 7.40252474e-01 6.37800148e+02 -2.80781288e+01 3.90432380e+02 2.22989674e+01 -1.31967792e+00 4.23878397e+02 0.0018 0.0019 0.0021 3.4188 5.4434 12.5175 15.4785 25.0945 29.5893 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.8838 25.0776 29.0398 41.7321 48.9756 52.9148 62.7860 78.7035 85.6557 107.0132 113.3404 124.6029 146.3537 152.7195 180.4649 198.3063 220.7335 226.8053 229.9070 246.5331 270.6737 275.5720 302.0992 317.5616 322.9565 342.3124 373.4705 397.8426 408.8935 412.0927 413.7123 432.9686 455.3632 458.5071 466.2936 488.3815 497.9735 538.0227 547.8130 568.9960 608.4671 616.2886 626.2687 668.0029 699.6955 701.5243 708.6864 712.8652 725.0660 744.7973 764.1012 779.8583 794.1702 802.3442 824.5006 847.8573 855.2088 869.8986 889.5801 898.7176 900.7356 906.2246 940.6423 963.9829 971.4008 987.4068 988.4570 992.2093 992.4052 997.4036 1012.2653 1018.5842 1025.9644 1038.5845 1040.5625 1053.0129 1066.1476 1088.4501 1098.7221 1099.8830 1105.7549 1119.4367 1169.3664 1175.2770 1179.2906 1180.8942 1192.1447 1198.1323 1199.4882 1204.8071 1234.8008 1262.3204 1293.4012 1302.8124 1306.4343 1311.4132 1317.4853 1321.4463 1334.1994 1345.0910 1353.7228 1356.1866 1383.7194 1405.8651 1429.2177 1431.6713 1456.1073 1464.2816 1476.2285 1485.8525 1494.9006 1498.2432 1503.3927 1591.7709 1612.5240 1616.4164 1619.7692 1621.8974 1647.8286 3055.9395 3057.8303 3057.9365 3068.3645 3096.5091 3104.8392 3105.7594 3117.2393 3149.2311 3162.5561 3172.8054 3173.5754 3180.7154 3188.3281 3194.5982 3196.4030 3200.2212 3213.4933 3214.0115 7.5268 6.7054 7.0879 4.7402 5.1256 5.9187 5.6792 4.2519 5.4794 5.5397 6.9444 9.9431 6.0553 7.2736 3.8258 3.0490 1.1136 5.6290 3.8689 5.1143 8.8661 7.2437 6.3588 6.4021 4.3052 9.7055 6.4851 6.6301 4.7935 2.8253 5.4405 6.3060 4.7515 4.8188 4.6143 5.1170 6.4996 6.4130 4.5919 5.0870 4.3302 6.4615 6.4754 6.1832 5.8113 2.4482 4.2830 5.0507 5.5188 4.3517 1.8031 4.7925 1.5092 3.9132 6.5785 2.0558 1.2497 3.2668 2.7912 3.1360 3.4648 1.4745 1.3739 2.4882 2.5116 1.4161 1.3362 1.8961 1.4550 1.3875 6.0028 1.3164 2.9474 2.9645 3.1955 4.4213 2.7810 1.9223 1.6147 2.4695 2.6612 2.4921 1.4986 1.4454 1.0993 1.7481 8.0731 1.6437 1.1397 1.3583 1.2691 2.7293 1.5835 1.3894 1.9343 4.3603 8.6013 1.4797 1.8108 1.5043 1.9586 1.1896 1.5173 2.8971 1.0478 1.0448 5.8717 2.1105 1.0840 1.0938 2.3725 1.1300 2.0301 7.6236 5.5830 5.6954 8.3392 7.6431 11.4102 1.0598 1.0599 1.0281 1.0616 1.1057 1.1057 1.0905 1.1067 1.0859 1.1073 1.1090 1.0869 1.0889 1.0926 1.0954 1.0903 1.0986 1.0932 1.0946 0.0010 0.0025 0.0035 0.0049 0.0072 0.0098 0.0132 0.0155 0.0237 0.0374 0.0526 0.0910 0.0764 0.1000 0.0734 0.0706 0.0320 0.1706 0.1205 0.1831 0.3827 0.3241 0.3419 0.3804 0.2646 0.6701 0.5329 0.6183 0.4722 0.2827 0.5486 0.6965 0.5805 0.5969 0.5911 0.7191 0.9496 1.0937 0.8119 0.9704 0.9446 1.4460 1.4964 1.6256 1.6762 0.7099 1.2674 1.5122 1.7094 1.4223 0.6203 1.7173 0.5608 1.4842 2.6349 0.8707 0.5385 1.4565 1.3014 1.4923 1.6562 0.7135 0.7162 1.3623 1.3963 0.8135 0.7692 1.0998 0.8443 0.8133 3.6240 0.8047 1.8279 1.8840 2.0386 2.8884 1.8624 1.3418 1.1485 1.7602 1.9171 1.8400 1.2074 1.1763 0.9008 1.4363 6.7601 1.3902 0.9661 1.1617 1.1401 2.5623 1.5607 1.3895 1.9452 4.4182 8.7964 1.5223 1.8992 1.6036 2.1148 1.2891 1.7116 3.3737 1.2611 1.2617 7.3351 2.6662 1.3918 1.4227 3.1237 1.4944 2.7035 11.3808 8.5533 8.7676 12.8909 11.8459 18.2544 5.8311 5.8391 5.6643 5.8886 6.2466 6.2802 6.1976 6.3358 6.3453 6.5254 6.5776 6.4499 6.4909 6.5437 6.5862 6.5633 6.6292 6.6515 6.6622 0.5169 8.5962 6.8791 1.0546 3.2693 2.4522 1.2065 7.0916 1.6523 10.8518 0.2673 13.4763 3.2443 0.8808 3.0496 3.3565 0.3673 2.7606 4.3733 4.0796 1.1626 6.9339 1.0535 19.4306 2.2759 44.0366 10.4130 12.0654 53.9162 0.2706 12.6526 11.0012 3.1189 68.2857 31.4134 11.1124 104.3369 32.5921 47.6069 44.5816 4.4543 13.6794 0.2098 63.5688 10.2272 45.3811 30.1598 29.3750 166.3375 39.7822 76.6212 6.7787 12.0165 88.5550 11.8085 17.6202 0.0517 168.8594 28.7842 29.0303 33.3417 28.4149 5.2662 16.5800 23.7520 4.3839 2.2565 16.3426 63.2039 0.1357 26.1102 0.0222 38.7706 104.0227 23.3139 197.6931 93.1032 67.4202 15.3659 25.6817 127.2990 139.9133 23.0292 114.3672 0.6869 65.9267 525.5066 27.0993 4.4184 1.8310 67.2191 137.6732 151.1797 16.4928 130.4231 3.2729 0.3211 20.2572 94.1943 4.5877 166.4265 15.5399 57.6625 83.7604 10.2817 7.8177 953.0902 17.1135 24.4102 14.1251 15.2163 24.5096 5.1698 19.4683 3.4118 107.4555 537.0140 381.0243 695.2098 48.4740 36.7594 3.2450 55.2998 9.9680 35.4165 31.9780 50.1172 6.1309 1.8689 1.6437 0.0564 4.1737 8.5889 14.7610 1.3169 13.6921 5.6955 8.4621 -0.09 0.01 0.08 0.01 -0.05 0.09 -0.02 0.06 -0.09 -0.00 -0.06 0.05 0.01 -0.12 0.20 -0.04 0.10 -0.12 0.04 0.05 -0.12 0.00 -0.03 0.04 -0.01 -0.05 0.05 0.01 -0.03 0.04 -0.02 -0.04 0.02 -0.02 -0.04 0.04 0.01 -0.05 0.07 -0.00 -0.06 0.06 -0.00 -0.06 0.09 0.00 -0.08 0.13 -0.00 -0.05 0.07 0.04 0.02 -0.03 -0.04 -0.01 0.05 0.03 -0.05 0.04 -0.04 0.04 -0.11 0.15 0.05 -0.05 -0.05 0.02 -0.00 0.03 -0.02 -0.01 -0.01 0.02 -0.03 -0.01 0.09 -0.21 0.18 0.11 -0.15 0.09 0.13 -0.23 -0.06 0.08 -0.07 0.02 -0.02 0.03 -0.01 -0.05 0.05 0.03 -0.03 0.06 0.01 -0.02 0.03 -0.04 -0.05 0.03 -0.02 -0.04 -0.00 -0.02 -0.04 0.03 -0.04 -0.05 0.04 0.06 -0.08 0.06 -0.12 0.01 -0.09 0.21 0.04 0.01 -0.08 0.05 -0.02 0.06 -0.03 -0.03 -0.08 0.11 -0.27 0.26 0.13 -0.16 0.11 0.17 -0.30 -0.10 0.08 -0.05 -0.07 0.10 -0.11 -0.04 0.05 -0.05 0.04 -0.16 -0.04 0.03 0.00 -0.05 0.02 0.10 0.02 -0.04 -0.07 -0.03 0.02 -0.04 -0.09 0.08 0.30 -0.08 0.02 -0.06 -0.05 -0.04 -0.01 0.01 -0.08 -0.05 0.02 -0.07 -0.05 0.02 -0.05 0.02 0.04 -0.07 -0.00 0.05 -0.01 -0.02 -0.02 -0.04 -0.06 -0.02 -0.01 -0.05 -0.04 0.01 -0.06 -0.06 0.01 -0.08 -0.04 0.01 0.03 -0.00 0.03 -0.09 -0.03 -0.01 -0.05 -0.03 0.02 0.07 0.03 -0.00 0.02 -0.00 0.03 -0.05 -0.01 -0.00 -0.01 -0.01 0.02 -0.00 -0.01 0.01 0.11 0.07 -0.01 0.05 0.03 -0.01 0.10 0.07 -0.04 0.14 0.29 -0.04 -0.00 0.01 -0.10 -0.07 0.04 -0.07 -0.08 -0.00 -0.09 -0.05 0.05 -0.03 0.05 0.03 -0.06 0.03 0.06 -0.09 -0.00 0.09 -0.06 0.02 0.05 -0.02 -0.04 -0.03 0.04 0.08 0.03 -0.01 -0.01 -0.03 0.05 -0.04 -0.01 -0.02 0.02 -0.00 0.02 0.14 0.10 -0.03 0.04 0.04 -0.02 0.12 0.10 -0.04 0.25 0.34 -0.04 0.21 0.31 -0.08 -0.01 0.36 0.04 -0.16 -0.00 0.01 -0.02 0.03 0.02 0.08 0.03 -0.04 -0.07 -0.05 0.01 -0.07 0.02 0.04 -0.12 0.15 0.05 0.32 0.12 -0.02 0.01 -0.04 -0.04 -0.01 -0.09 -0.04 0.02 -0.07 -0.04 -0.02 -0.07 -0.05 -0.03 -0.10 -0.01 -0.02 -0.02 -0.03 -0.04 -0.06 -0.01 -0.04 -0.03 0.00 -0.06 -0.01 0.00 -0.05 -0.00 0.01 0.02 0.04 0.02 -0.08 0.01 -0.01 0.01 0.00 0.01 -0.01 0.02 0.00 0.09 0.07 0.02 -0.05 0.02 -0.00 0.05 0.02 0.01 0.02 0.03 0.00 0.04 0.03 -0.00 0.14 0.09 -0.00 0.12 0.07 -0.07 0.08 -0.26 -0.02 0.03 -0.03 -0.05 -0.01 -0.11 -0.03 0.04 -0.05 -0.04 0.04 -0.08 -0.02 -0.04 -0.06 -0.04 0.01 -0.08 -0.07 -0.02 -0.13 -0.05 -0.07 -0.10 -0.02 0.03 -0.01 0.01 -0.07 -0.01 0.00 0.11 0.08 0.03 -0.07 0.03 -0.01 0.11 0.02 0.00 0.02 0.02 -0.01 0.20 0.12 -0.01 0.16 0.08 -0.09 -0.08 -0.32 -0.07 0.10 -0.27 -0.08 0.22 -0.34 0.01 0.12 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Gaussian 16 16-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C22H19ClO4S2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 427.8159999999997 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oldchk=/home/apulgar/almacen/pesticidas/27_herbicides/benzobicyclon/gaussian/wa #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction benzobicyclon CONF4 water 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 48 35 32 32 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 805 A 776 A 776 1241 805 116 116 3236.4332877230 48 48 48 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=131 Grimme-D3 -0.0624392873 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.074935 0.000000 5.436895 9.101866 0.000000 3.584783 5.096857 5.905721 0.000000 4.017484 2.706555 6.665231 4.058537 0.000000 5.386869 9.671683 1.479284 6.162519 7.453770 0.000000 6.558283 9.759789 1.479240 6.293264 7.246952 2.535846 0.000000 4.827939 2.816686 9.348548 4.066352 4.377682 9.586956 9.991820 0.000000 4.287118 4.589164 8.093859 2.387316 4.911857 8.165138 8.619978 2.352614 0.000000 4.220788 4.063490 8.861768 3.589966 5.033552 8.879444 9.570797 1.534851 1.529136 0.000000 5.980016 3.673010 9.928487 4.227043 5.078177 10.233848 10.369539 1.562652 2.470945 2.422084 0.000000 5.696668 4.701518 9.167912 3.268670 5.384906 9.380799 9.518259 2.464143 1.561197 2.416135 1.551125 0.000000 4.110348 1.751586 8.331030 3.592882 2.873635 8.736338 8.974253 1.509510 2.846386 2.484443 2.505779 3.175579 0.000000 3.425466 4.099813 6.814158 1.232987 3.664215 7.060285 7.329554 2.841013 1.511863 2.480917 3.177320 2.499356 2.467246 0.000000 3.281865 2.745062 7.007683 2.376260 2.362838 7.435228 7.611096 2.503134 2.556182 2.810536 3.209355 3.230385 1.390174 1.480362 0.000000 3.148661 3.086866 6.077095 2.879133 1.232664 6.711740 6.689111 3.864958 3.903005 4.204654 4.566041 4.581173 2.492048 2.547874 1.463801 0.000000 2.753698 4.567123 4.571640 2.757247 2.337814 5.228016 5.232360 5.058535 4.494378 5.025288 5.724284 5.398956 3.845365 3.018037 2.589010 1.508655 0.000000 6.300770 1.803598 10.780289 6.382503 4.507547 11.244697 11.480635 2.955118 5.237440 4.334894 3.737025 5.124968 2.797244 5.235969 4.131003 4.795554 6.257615 0.000000 1.761216 5.344243 4.037472 3.090455 3.439023 4.354936 5.008620 5.484059 4.699055 5.102927 6.340421 5.904509 4.472441 3.407206 3.273552 2.562719 1.398011 6.891284 0.000000 4.041776 5.463482 4.046722 3.414008 2.932141 5.028598 4.384202 6.152052 5.475147 6.212099 6.584850 6.172364 4.901869 3.966517 3.653112 2.485746 1.398324 7.227024 2.405718 0.000000 7.444059 2.775445 11.729079 6.962441 5.381167 12.238787 12.309101 3.423660 5.661181 4.905308 3.631720 5.154985 3.566289 5.831602 4.890922 5.663538 7.160229 1.397505 7.919061 8.008219 0.000000 6.448778 2.772649 11.283871 7.169873 5.292794 11.637177 12.125060 3.639669 5.907702 4.732439 4.697921 6.026495 3.643681 5.998563 4.928044 5.553482 6.910720 1.397221 7.321029 8.005795 2.428285 0.000000 2.702465 6.707577 2.749216 3.926230 4.614370 2.982034 3.882386 6.811671 5.778043 6.303987 7.600142 7.007578 5.845651 4.529409 4.602388 3.834452 2.430821 8.275081 1.388799 2.794467 9.301813 8.678470 0.000000 4.548309 6.804786 2.759704 4.173507 4.247785 3.905699 3.014706 7.360560 6.420971 7.233871 7.798812 7.225100 6.180457 4.957629 4.876961 3.780429 2.426793 8.560382 2.787504 1.388626 9.377440 9.272243 2.436402 0.000000 3.994213 7.314326 1.798854 4.366262 4.913459 2.662006 2.659891 7.618494 6.526147 7.246780 8.221576 7.571257 6.550644 5.165589 5.235105 4.279114 2.772957 8.996814 2.383464 2.388179 9.931244 9.544756 1.390635 1.391745 0.000000 8.539311 4.072120 13.041346 8.172656 6.734016 13.493973 13.656593 4.369310 6.630786 5.722718 4.514764 6.064375 4.795507 7.004439 6.159725 7.000237 8.484671 2.410614 9.165637 9.378508 1.393721 2.795428 10.553922 10.740379 11.247326 0.000000 7.692220 4.070591 12.645062 8.350725 6.664283 12.954252 13.492540 4.541468 6.843326 5.577784 5.407661 6.819266 4.854228 7.144896 6.190244 6.912648 8.276941 2.410786 8.657441 9.377142 2.795496 1.394219 10.012265 10.649787 10.909930 2.417945 0.000000 8.648658 4.584174 13.462364 8.797854 7.285182 13.823711 14.204177 4.850834 7.165048 6.021676 5.328115 6.834791 5.330259 7.587258 6.717999 7.540071 8.977963 2.782164 9.493495 9.992404 2.417468 2.417557 10.874007 11.317626 11.691700 1.395412 1.395142 0.000000 6.090066 9.549937 1.792132 7.198728 7.031868 2.664373 2.663626 10.225585 9.294370 9.876227 10.953050 10.386192 9.066730 7.944928 7.846816 6.711175 5.293925 11.247509 4.794150 4.760019 12.286898 11.650735 3.614352 3.575844 2.837586 13.592634 13.023568 13.931538 0.000000 5.403789 2.845837 10.198108 5.115194 4.926774 10.418543 10.911386 1.085054 3.341665 2.195354 2.207470 3.382775 2.146557 3.883049 3.374597 4.602148 5.865131 2.343286 6.239566 7.002164 2.837299 2.785086 7.590273 8.231922 8.461826 3.568173 3.528728 3.863203 10.971426 0.000000 4.484904 5.639772 7.978874 2.516208 5.738712 7.887730 8.485604 3.364800 1.089596 2.223342 3.409298 2.219234 3.888969 2.118837 3.425563 4.629547 4.925353 6.282226 4.910933 5.852475 6.709489 6.868470 5.797402 6.609794 6.560754 7.620419 7.762030 8.103278 9.308770 4.277280 0.000000 3.401696 4.161650 8.397703 3.729353 4.908065 8.332178 9.248429 2.205262 2.207105 1.091706 3.415933 3.413092 2.712935 2.716391 2.879459 4.062856 4.733270 4.550686 4.567024 6.036934 5.377841 4.711290 5.742466 6.976268 6.824107 6.199505 5.635464 6.312235 9.314064 2.652907 2.682211 0.000000 5.109648 4.883470 9.784398 4.460513 6.099480 9.705863 10.490365 2.164464 2.172956 1.092595 2.715366 2.718597 3.432857 3.439594 3.887232 5.294896 6.094909 4.809637 6.102477 7.270884 5.215832 5.076700 7.247834 8.258721 8.222628 5.803505 5.681416 6.016749 10.847569 2.480550 2.547259 1.776692 0.000000 6.421864 3.381673 10.041039 4.519080 4.777149 10.496937 10.393068 2.214161 3.251182 3.356934 1.090075 2.216260 2.607699 3.564501 3.323898 4.471845 5.730952 3.557458 6.558048 6.431077 3.244256 4.746798 7.826870 7.711315 8.306127 4.264297 5.491149 5.289309 10.998876 2.749537 4.226869 4.253083 3.777602 0.000000 6.824136 4.369314 10.956361 5.201766 6.080408 11.201729 11.412301 2.168117 3.195619 2.888507 1.091260 2.196678 3.396468 4.158586 4.240143 5.612721 6.781871 3.987096 7.331203 7.671913 3.638213 4.810502 8.590497 8.877718 9.263135 4.201109 5.246778 4.977201 11.994819 2.371306 3.978762 3.909446 2.768662 1.762102 0.000000 6.455685 5.663426 9.913416 4.033674 6.468045 10.020261 10.238902 3.190262 2.169514 2.885905 2.190264 1.091339 4.157402 3.394765 4.267262 5.634494 6.371678 5.867028 6.766575 7.140030 5.776563 6.679678 7.801000 8.117600 8.391948 6.504219 7.316600 7.235719 11.215344 3.940584 2.402023 3.911948 2.777881 2.946627 2.334063 0.000000 6.010556 4.976346 8.851332 3.050679 5.271107 9.181285 9.045082 3.244036 2.213152 3.351276 2.216539 1.091138 3.562338 2.598490 3.355398 4.495611 5.219503 5.629447 5.894948 5.762970 5.589008 6.677200 6.918630 6.791336 7.286837 6.599532 7.541021 7.505933 10.112137 4.210945 2.739849 4.250497 3.782311 2.400198 2.955013 1.762204 0.000000 4.896156 5.296614 4.904523 3.791028 2.794401 5.991639 5.011908 6.213796 5.725510 6.498808 6.470581 6.160603 4.918444 4.245444 3.799178 2.648945 2.143371 7.068662 3.384340 1.082889 7.712320 7.984418 3.877306 2.145195 3.374921 9.103379 9.334589 9.833044 5.534645 7.053760 6.216003 6.471239 7.554599 6.143271 7.559079 7.160376 5.628011 0.000000 7.622186 2.906930 11.533903 6.661992 5.209109 12.120452 11.991305 3.527586 5.520466 5.048831 3.338383 4.797487 3.561920 5.617511 4.743742 5.490668 6.981091 2.156622 7.880741 7.684689 1.083271 3.409045 9.237592 9.066226 9.739141 2.154003 3.878761 3.400677 12.159563 3.243983 6.577325 5.654858 5.422193 2.664869 3.446617 5.451439 5.046696 7.274339 0.000000 5.797208 2.902969 10.718810 7.042276 5.046779 11.021408 11.655123 3.893316 5.961989 4.748873 5.185986 6.348206 3.699312 5.922098 4.812482 5.288618 6.521199 2.156965 6.780018 7.681007 3.409588 1.083564 8.092408 8.873215 9.029263 3.878987 2.154368 3.400802 10.994733 3.164121 6.863306 4.480339 5.184298 5.328116 5.426055 7.047708 7.009893 7.777897 4.303304 0.000000 2.830258 7.419569 2.885580 4.597440 5.512283 2.596569 4.202454 7.346338 6.244592 6.667911 8.223406 7.594361 6.506031 5.160290 5.333514 4.712164 3.411422 8.886705 2.152490 3.876215 9.970843 9.157237 1.081799 3.417020 2.159503 11.166336 10.450537 11.383552 3.672529 8.073842 6.137418 5.990936 7.529728 8.558081 9.158704 8.307271 7.605802 4.959041 9.987049 8.495831 0.000000 5.630466 7.578807 2.899483 4.963493 4.968945 4.237818 2.651937 8.230250 7.268272 8.167888 8.545149 7.943682 7.033929 5.812825 5.749756 4.637112 3.408217 9.356554 3.869718 2.151536 10.098662 10.139183 3.415943 1.082239 2.158768 11.479826 11.515991 12.128227 3.607386 9.119819 7.445459 7.977927 9.186927 8.370048 9.629997 8.823672 7.396244 2.479828 9.707974 9.783269 4.310299 0.000000 9.448166 4.922135 13.814366 8.772306 7.500493 14.295747 14.352442 5.055714 7.189265 6.400792 4.891965 6.415312 5.564593 7.637512 6.887213 7.761279 9.250696 3.392413 9.999678 10.069493 2.147213 3.879295 11.382524 11.442527 12.017263 1.083869 3.401131 2.155025 14.420388 4.343576 8.154718 6.995455 6.399735 4.549467 4.441348 6.753722 6.881315 9.719493 2.476121 4.962854 12.029650 12.132771 0.000000 8.051401 4.919820 13.143054 9.065507 7.388862 13.378764 14.073846 5.318595 7.535029 6.169200 6.299304 7.644981 5.654350 7.865384 6.935648 7.620380 8.909803 3.392592 9.159210 10.067157 3.879367 2.147759 10.476535 11.290928 11.450924 3.401177 1.083873 2.154784 13.454373 4.285940 8.388812 6.088514 6.201994 6.478711 6.106422 8.097698 8.427280 10.101743 4.962631 2.476409 10.826124 12.193466 4.298309 0.000000 9.625401 5.667963 14.517003 9.790567 8.368263 14.847630 15.270504 5.785327 8.050837 6.872617 6.178978 7.671121 6.372852 8.572245 7.761754 8.615537 10.046558 3.866098 10.531634 11.071814 3.398614 3.398808 11.908359 12.394556 12.751300 2.152257 2.152039 1.083937 14.986738 4.772403 8.945784 7.174034 6.741989 6.174364 5.692063 7.968780 8.373071 10.912394 4.295161 4.295318 12.388537 13.209053 2.481940 2.481708 0.000000 5.536859 9.201135 2.368009 7.182316 6.812271 2.855935 3.564295 9.906094 9.107246 9.532724 10.769475 10.288668 8.763096 7.800874 7.619092 6.506505 5.152293 10.836042 4.472744 4.886276 11.953823 11.120688 3.352510 3.902841 2.991625 13.217197 12.472690 13.455166 1.089676 10.578774 9.147991 8.875827 10.490502 10.870513 11.784078 11.124403 10.124273 5.745126 11.920431 10.394401 3.236828 4.191785 14.094758 12.831987 14.491858 0.000000 7.041211 10.638657 2.349242 8.117074 8.119023 2.904526 2.909466 11.258176 10.237066 10.851472 11.968343 11.342427 10.128016 8.918443 8.891673 7.783425 6.347967 12.332169 5.803225 5.779085 13.372656 12.721196 4.553074 4.528076 3.779087 14.677376 14.089626 15.009197 1.091057 12.014957 10.184835 10.278881 11.798862 12.030699 13.005995 12.137587 11.052512 6.525664 13.240166 12.049664 4.467612 4.423409 15.504392 14.502668 16.061629 1.799573 0.000000 6.380545 9.278785 2.369077 7.270350 6.663995 3.566032 2.850829 10.196519 9.408722 10.005837 10.871049 10.386634 8.943083 7.984285 7.751894 6.501196 5.166190 11.022034 4.944515 4.434121 12.016526 11.496580 3.961344 3.303672 2.998097 13.346815 12.883203 13.745288 1.089788 10.936518 9.527863 9.507681 11.022659 10.809524 11.936424 11.273051 10.045240 5.045344 11.838663 10.885876 4.275907 3.139876 14.147029 13.361086 14.812188 1.801646 1.799143 0.000000 C22H19ClO4S2 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 0 427.8159999999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;4;5;6;7;2;3;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nCl0S0S0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1568,-.2033,2.1711;2.8518,-1.3688,-.7145;-6.1484,-.226,.0162;-.7835,2.1951,-.4668;.227,-1.6431,-1.3149;-6.4297,.4642,1.294;-6.7462,.3278,-1.2184;3.0803,1.2279,.3525;1.3424,2.8119,.4272;2.3015,2.0783,1.3655;3.4323,2.2576,-.7689;2.283,3.2982,-.72;2.1703,.1652,-.2141;.3474,1.8263,-.1422;.8167,.441,-.3706;-.135,-.5924,-.7816;-1.6148,-.433,-.5345;4.5803,-1.2548,-.212;-2.1763,-.287,.7374;-2.468,-.5338,-1.6378;5.5194,-.6977,-1.0842;4.9801,-1.8066,1.0077;-3.5516,-.22,.9189;-3.846,-.4497,-1.4888;-4.3646,-.2893,-.2072;6.8644,-.6751,-.7196;6.3282,-1.7813,1.3625;7.2688,-1.2142,.5023;-6.6397,-1.9425,.1705;3.9713,.7793,.7792;.7834,3.6292,.8821;1.7979,1.4817,2.1285;2.9788,2.781,1.8566;3.5316,1.7799,-1.7437;4.3919,2.7156,-.5233;2.6661,4.2857,-.4574;1.7529,3.3899,-1.6693;-2.0376,-.6593,-2.6235;5.2024,-.2762,-2.0304;4.2473,-2.2424,1.6764;-3.9734,-.1106,1.909;-4.4976,-.5051,-2.3511;7.5941,-.2371,-1.3907;6.6408,-2.2037,2.3105;8.3159,-1.1956,.7819;-6.1266,-2.3637,1.0347;-7.7213,-1.9454,.3134;-6.3628,-2.4578,-.7489; 0.3707128 0.0616849 0.0590460 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 NBasis= 776 RedAO= T EigKep= 1.24D-06 NBF= 776 NBsUse= 772 1.00D-06 EigRej= 6.34D-07 NBFU= 772 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= 764 764 764 764 764 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -2407.65547419330 -2407.65547419359 -0.000000000288 -2407.65547419 2 2.400558162800e+03 -1.214151972990e+04 4.096921976253e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323309675 LenY= 11322660845 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. PT946.900S 2023-04-16T07:01:16.000 -101.56897 -89.06813 -88.88640 -19.13508 -19.13494 -19.13474 -19.11948 -10.28764 -10.27155 -10.26205 -10.25743 -10.23131 -10.22069 -10.21578 -10.21354 -10.20779 -10.20664 -10.20299 -10.20017 -10.19298 -10.18923 -10.18884 -10.18466 -10.18397 -10.18375 -10.18113 -10.17278 -10.17182 -10.17153 -9.48386 -8.13273 -7.97153 -7.24845 -7.23869 -7.23826 -6.09564 -6.09445 -6.09336 -5.93495 -5.93065 -5.92686 -1.12586 -1.06730 -1.05075 -1.02165 -0.91893 -0.89447 -0.87432 -0.86593 -0.82795 -0.81454 -0.79169 -0.77740 -0.76371 -0.76069 -0.75218 -0.72247 -0.72098 -0.69225 -0.64797 -0.63767 -0.62636 -0.61879 -0.60840 -0.59493 -0.58230 -0.56657 -0.54966 -0.52887 -0.52497 -0.51431 -0.50684 -0.50035 -0.48830 -0.48318 -0.47426 -0.47158 -0.47048 -0.46737 -0.46266 -0.45495 -0.45339 -0.44632 -0.44215 -0.43828 -0.43716 -0.43295 -0.42331 -0.41699 -0.40941 -0.40303 -0.39356 -0.38603 -0.37914 -0.37225 -0.36414 -0.36230 -0.35817 -0.35648 -0.35258 -0.34695 -0.34499 -0.34407 -0.34043 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0.25829 0.26095 0.26231 0.26422 0.26939 0.27078 0.27414 0.27569 0.27952 0.28168 0.28298 0.28541 0.28775 0.28867 0.29123 0.29551 0.29750 0.29928 0.30272 0.30468 0.30690 0.30862 0.31107 0.31474 0.31742 0.32157 0.32591 0.32674 0.32977 0.33056 0.33443 0.33650 0.33904 0.34280 0.34775 0.35147 0.35380 0.35609 0.36252 0.36597 0.37200 0.37317 0.37404 0.37844 0.38467 0.38845 0.39195 0.39378 0.39872 0.40277 0.40637 0.40905 0.41752 0.42184 0.42860 0.43602 0.44070 0.44580 0.45156 0.46311 0.46617 0.47288 0.48021 0.48473 0.48744 0.49583 0.49860 0.50581 0.51271 0.51462 0.51569 0.51725 0.52313 0.52697 0.53049 0.53192 0.54128 0.54246 0.54782 0.55087 0.56428 0.56711 0.57178 0.57369 0.57657 0.58230 0.58546 0.59111 0.59635 0.60273 0.60761 0.61466 0.61816 0.62029 0.62337 0.62729 0.63328 0.64216 0.64660 0.65086 0.65877 0.66286 0.66699 0.66835 0.67492 0.67655 0.68037 0.68395 0.68623 0.68829 0.69240 0.69498 0.69758 0.70052 0.70258 0.70613 0.70828 0.71562 0.71854 0.72170 0.72569 0.72637 0.72876 0.73286 0.73999 0.74415 0.74715 0.74824 0.75109 0.75619 0.76196 0.76863 0.77573 0.78063 0.78475 0.78626 0.78641 0.79390 0.79824 0.80495 0.81393 0.81709 0.82561 0.82883 0.83380 0.83749 0.84060 0.84546 0.84971 0.85076 0.86264 0.86862 0.87306 0.87555 0.88108 0.88627 0.88945 0.89406 0.89715 0.90419 0.90933 0.91396 0.91849 0.93386 0.93734 0.94730 0.95890 0.96547 0.96960 0.97560 0.98405 0.98485 0.99185 0.99506 1.00358 1.00659 1.01232 1.01437 1.02116 1.02607 1.03185 1.03724 1.04909 1.05382 1.06219 1.07064 1.07619 1.08742 1.08807 1.09847 1.10270 1.11340 1.11468 1.12614 1.14298 1.14780 1.15071 1.16023 1.16126 1.16842 1.17225 1.18409 1.19029 1.19193 1.19819 1.20274 1.20840 1.22169 1.23066 1.24522 1.24679 1.25557 1.26259 1.26681 1.28471 1.28632 1.29257 1.29936 1.30092 1.30369 1.31050 1.32037 1.33823 1.34885 1.35544 1.36249 1.37054 1.38900 1.41464 1.42936 1.44241 1.44798 1.46711 1.47786 1.48927 1.49936 1.50749 1.51476 1.52016 1.52517 1.52825 1.53729 1.53869 1.54427 1.55016 1.55630 1.56405 1.57091 1.57312 1.57441 1.58374 1.58450 1.59995 1.60589 1.61245 1.61537 1.62063 1.62869 1.64297 1.65055 1.65292 1.65600 1.66087 1.66516 1.67045 1.68094 1.68515 1.68936 1.69375 1.70503 1.71810 1.72278 1.72720 1.73189 1.73941 1.74261 1.74694 1.75383 1.75975 1.77219 1.77681 1.78635 1.78866 1.79896 1.80318 1.81455 1.82237 1.82753 1.83240 1.84952 1.85613 1.86035 1.86837 1.87193 1.88002 1.88619 1.89837 1.90267 1.91127 1.92004 1.92651 1.93283 1.94026 1.94185 1.94604 1.95303 1.95662 1.96177 1.96722 1.97731 1.98064 1.98950 1.99769 2.00565 2.00888 2.01467 2.01849 2.02436 2.03316 2.03433 2.04638 2.04967 2.05961 2.06645 2.08274 2.08521 2.09652 2.11085 2.11305 2.11901 2.13210 2.13748 2.18993 2.19157 2.20688 2.21202 2.21818 2.22588 2.22926 2.25022 2.25684 2.26444 2.28989 2.30868 2.31884 2.32184 2.32720 2.33910 2.34343 2.34585 2.37052 2.38162 2.39081 2.41236 2.41359 2.42602 2.43594 2.44226 2.45771 2.45926 2.47136 2.50402 2.50950 2.51130 2.51340 2.53063 2.53588 2.54817 2.55481 2.58679 2.58850 2.60595 2.61305 2.61991 2.62617 2.63185 2.65316 2.66147 2.66962 2.68279 2.70215 2.70598 2.70729 2.71728 2.72194 2.73081 2.73320 2.74709 2.75234 2.76644 2.77216 2.77793 2.77963 2.78952 2.79836 2.80339 2.80935 2.81274 2.82145 2.82780 2.83284 2.83887 2.83970 2.84293 2.84847 2.85007 2.85605 2.85730 2.87037 2.87406 2.88025 2.88508 2.89765 2.90004 2.91462 2.92317 2.92733 2.93175 2.93758 2.94152 2.94681 2.96551 2.96709 2.98836 2.99276 3.00576 3.01002 3.02422 3.05511 3.06470 3.08079 3.08781 3.09836 3.10021 3.12087 3.13486 3.15806 3.17139 3.18711 3.20234 3.21733 3.23041 3.25347 3.26678 3.27990 3.30433 3.31699 3.34086 3.34199 3.35514 3.36765 3.38023 3.39179 3.43598 3.46404 3.48801 3.49225 3.50757 3.54373 3.55193 3.56254 3.56669 3.58165 3.60941 3.63469 3.65267 3.70331 3.72979 3.74573 3.74746 3.79492 3.81378 3.81892 3.87075 3.95262 3.98008 4.00391 4.04332 4.07516 4.08469 4.12461 4.14243 4.14387 4.14620 4.16059 4.19718 4.27305 4.30401 4.32003 4.42572 4.47586 4.82457 4.83421 5.01437 5.02200 5.08232 5.08607 5.10274 5.13475 5.13961 5.25117 5.26801 5.29188 5.74433 5.80297 8.05811 8.13469 9.86319 17.33160 17.39973 17.40602 17.51519 17.54842 17.60045 23.50743 23.59584 23.66028 23.83450 23.84651 23.86048 23.89758 23.91563 23.92289 23.94580 23.94720 23.95568 23.96045 23.98619 24.02822 24.04149 24.06444 24.06531 24.07410 24.08561 24.15544 24.18389 25.99173 26.39836 26.79081 49.86889 49.90971 49.99638 50.02912 189.24343 189.25006 215.87230 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 48 Cl S S O O O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.106559 0.185221 1.002963 -0.305443 -0.226761 -0.308274 -0.320382 0.575913 0.495516 -0.884430 -0.315836 -0.760866 0.128772 -1.641468 1.897217 -0.703502 -0.255518 1.065568 -0.157226 -0.166460 -0.252842 -0.450775 -0.228711 -0.462336 -0.022576 -0.453223 -0.394123 -0.183193 -0.723967 0.252016 0.178177 0.180714 0.186964 0.188334 0.180518 0.182078 0.184317 0.185665 0.178849 0.176625 0.205934 0.198194 0.172067 0.172749 0.172783 0.249662 0.263999 0.250540 -0.00000 13.6439 -3.2806 1.8815 14.1583 -175.7554 -190.1003 -186.7623 50.8167 5.4776 -5.1151 8.4506 -5.8943 -2.5563 50.8167 5.4776 -5.1151 555.1599 19.6526 -3.3478 -24.5459 -256.2311 30.5429 35.8403 -5.4284 30.7989 -25.7330 -19579.1722 -2481.7158 -1409.0485 1632.2259 -45.3468 271.4342 -5.2405 57.7098 -18.5629 -3486.3951 -3629.4198 -656.4826 -179.9389 53.1052 36.4647 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE APULGAR 2023-04-16T00:00:00.000 0 Wavefunction benzobicyclon CONF4 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2407.6554742 RMSD=3.521e-10 Dipole=-5.4393671,-0.9489874,-0.7355844 Quadrupole=3.2605162,-2.6968597,-0.5636565,-38.1182884,-2.2503494,4.7342756 PG=C01 [X(C22H19Cl1O4S2)] 0 1.0368008746 0.12854476 -2.2073119696 0 -2.9254558834 -1.3459433054 0.6000659677 0 6.0882076097 -0.4361404052 -0.2774796583 0 0.850841717 2.0713220423 0.7996304775 0 -0.2972856767 -1.8135825922 1.0466910235 0 6.3586576655 0.444358359 -1.4350033557 0 6.7479941104 -0.1162935126 1.0072498997 0 -3.0750115154 1.3979013712 -0.0185379581 0 -1.2735557398 2.9063466722 0.1003819084 0 -2.2925423564 2.3739541107 -0.907825316 0 -3.3466548745 2.2410324852 1.2687931872 0 -2.1555751067 3.2316027773 1.3468114224 0 -2.1943507406 0.222949448 0.3315279986 0 -0.3045970325 1.8037630401 0.4625406404 0 -0.8259120771 0.4183292931 0.479129004 0 0.0928093476 -0.7036061903 0.6789437976 0 1.5695028594 -0.561182223 0.4048436739 0 -4.6623414762 -1.0860189179 0.1894176818 0 2.0964434399 -0.2285290112 -0.8465993308 0 2.4519230274 -0.8744562574 1.4433547646 0 -5.5485630381 -0.6455577403 1.1761429786 0 -5.1239810132 -1.413720886 -1.0879735045 0 3.4669101158 -0.1840917727 -1.0670725254 0 3.82692727 -0.8185538092 1.2575569599 0 4.3112765356 -0.4686028613 0.000618688 0 -6.9021688664 -0.5128458236 0.8718449176 0 -6.4802312345 -1.2798132991 -1.3820819717 0 -7.3678586943 -0.827498202 -0.405378759 0 6.4997310883 -2.1209139049 -0.7290577197 0 -3.9976342961 1.0594518363 -0.4784950387 0 -0.6943925262 3.7658864129 -0.2357453293 0 -1.8395107932 1.8929333089 -1.7768501389 0 -2.9539667433 3.1729187689 -1.2512453936 0 -3.4356477665 1.6131565546 2.1554248948 0 -4.2928092364 2.7688591843 1.1382573458 0 -2.5037353881 4.262596823 1.2640112992 0 -1.592315386 3.1455436326 2.277356238 0 2.0478740216 -1.1446383326 2.4110292387 0 -5.1838945796 -0.3980755291 2.1657113328 0 -4.4321333735 -1.7604081935 -1.8464363564 0 3.8616099838 0.0712454172 -2.0413943319 0 4.502407855 -1.0398202406 2.0736500091 0 -7.5907208127 -0.1645016836 1.6329781265 0 -6.8405766506 -1.528047472 -2.3737022596 0 -8.421467605 -0.7238354467 -0.6379313884 0 5.9418721212 -2.3742521859 -1.6301715121 0 7.5752032813 -2.1406921103 -0.9117407365 0 6.2299454496 -2.7700520934 0.1036921351 Gaussian 16 16-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C22H19ClO4S2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 427.8159999999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;4;5;6;7;2;3;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nCl0S0S0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0368,.1285,-2.2073;-2.9255,-1.3459,.6001;6.0882,-.4361,-.2775;.8508,2.0713,.7996;-.2973,-1.8136,1.0467;6.3587,.4444,-1.435;6.748,-.1163,1.0072;-3.075,1.3979,-.0185;-1.2736,2.9063,.1004;-2.2925,2.374,-.9078;-3.3467,2.241,1.2688;-2.1556,3.2316,1.3468;-2.1944,.2229,.3315;-.3046,1.8038,.4625;-.8259,.4183,.4791;.0928,-.7036,.6789;1.5695,-.5612,.4048;-4.6623,-1.086,.1894;2.0964,-.2285,-.8466;2.4519,-.8745,1.4434;-5.5486,-.6456,1.1761;-5.124,-1.4137,-1.088;3.4669,-.1841,-1.0671;3.8269,-.8186,1.2576;4.3113,-.4686,.0006;-6.9022,-.5128,.8718;-6.4802,-1.2798,-1.3821;-7.3679,-.8275,-.4054;6.4997,-2.1209,-.7291;-3.9976,1.0595,-.4785;-.6944,3.7659,-.2357;-1.8395,1.8929,-1.7769;-2.954,3.1729,-1.2512;-3.4356,1.6132,2.1554;-4.2928,2.7689,1.1383;-2.5037,4.2626,1.264;-1.5923,3.1455,2.2774;2.0479,-1.1446,2.411;-5.1839,-.3981,2.1657;-4.4321,-1.7604,-1.8464;3.8616,.0712,-2.0414;4.5024,-1.0398,2.0737;-7.5907,-.1645,1.633;-6.8406,-1.528,-2.3737;-8.4215,-.7238,-.6379;5.9419,-2.3743,-1.6302;7.5752,-2.1407,-.9117;6.2299,-2.7701,.1037; oldchk=/home/apulgar/almacen/pesticidas/27_herbicides/benzobicyclon/gaussian/wa #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum benzobicyclon CONF4 water 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 48 35 32 32 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 805 A 776 A 776 1241 805 116 116 3236.4332877230 48 48 48 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=131 Grimme-D3 -0.0624392873 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.074935 0.000000 5.436895 9.101866 0.000000 3.584783 5.096857 5.905721 0.000000 4.017484 2.706555 6.665231 4.058537 0.000000 5.386869 9.671683 1.479284 6.162519 7.453770 0.000000 6.558283 9.759789 1.479240 6.293264 7.246952 2.535846 0.000000 4.827939 2.816686 9.348548 4.066352 4.377682 9.586956 9.991820 0.000000 4.287118 4.589164 8.093859 2.387316 4.911857 8.165138 8.619978 2.352614 0.000000 4.220788 4.063490 8.861768 3.589966 5.033552 8.879444 9.570797 1.534851 1.529136 0.000000 5.980016 3.673010 9.928487 4.227043 5.078177 10.233848 10.369539 1.562652 2.470945 2.422084 0.000000 5.696668 4.701518 9.167912 3.268670 5.384906 9.380799 9.518259 2.464143 1.561197 2.416135 1.551125 0.000000 4.110348 1.751586 8.331030 3.592882 2.873635 8.736338 8.974253 1.509510 2.846386 2.484443 2.505779 3.175579 0.000000 3.425466 4.099813 6.814158 1.232987 3.664215 7.060285 7.329554 2.841013 1.511863 2.480917 3.177320 2.499356 2.467246 0.000000 3.281865 2.745062 7.007683 2.376260 2.362838 7.435228 7.611096 2.503134 2.556182 2.810536 3.209355 3.230385 1.390174 1.480362 0.000000 3.148661 3.086866 6.077095 2.879133 1.232664 6.711740 6.689111 3.864958 3.903005 4.204654 4.566041 4.581173 2.492048 2.547874 1.463801 0.000000 2.753698 4.567123 4.571640 2.757247 2.337814 5.228016 5.232360 5.058535 4.494378 5.025288 5.724284 5.398956 3.845365 3.018037 2.589010 1.508655 0.000000 6.300770 1.803598 10.780289 6.382503 4.507547 11.244697 11.480635 2.955118 5.237440 4.334894 3.737025 5.124968 2.797244 5.235969 4.131003 4.795554 6.257615 0.000000 1.761216 5.344243 4.037472 3.090455 3.439023 4.354936 5.008620 5.484059 4.699055 5.102927 6.340421 5.904509 4.472441 3.407206 3.273552 2.562719 1.398011 6.891284 0.000000 4.041776 5.463482 4.046722 3.414008 2.932141 5.028598 4.384202 6.152052 5.475147 6.212099 6.584850 6.172364 4.901869 3.966517 3.653112 2.485746 1.398324 7.227024 2.405718 0.000000 7.444059 2.775445 11.729079 6.962441 5.381167 12.238787 12.309101 3.423660 5.661181 4.905308 3.631720 5.154985 3.566289 5.831602 4.890922 5.663538 7.160229 1.397505 7.919061 8.008219 0.000000 6.448778 2.772649 11.283871 7.169873 5.292794 11.637177 12.125060 3.639669 5.907702 4.732439 4.697921 6.026495 3.643681 5.998563 4.928044 5.553482 6.910720 1.397221 7.321029 8.005795 2.428285 0.000000 2.702465 6.707577 2.749216 3.926230 4.614370 2.982034 3.882386 6.811671 5.778043 6.303987 7.600142 7.007578 5.845651 4.529409 4.602388 3.834452 2.430821 8.275081 1.388799 2.794467 9.301813 8.678470 0.000000 4.548309 6.804786 2.759704 4.173507 4.247785 3.905699 3.014706 7.360560 6.420971 7.233871 7.798812 7.225100 6.180457 4.957629 4.876961 3.780429 2.426793 8.560382 2.787504 1.388626 9.377440 9.272243 2.436402 0.000000 3.994213 7.314326 1.798854 4.366262 4.913459 2.662006 2.659891 7.618494 6.526147 7.246780 8.221576 7.571257 6.550644 5.165589 5.235105 4.279114 2.772957 8.996814 2.383464 2.388179 9.931244 9.544756 1.390635 1.391745 0.000000 8.539311 4.072120 13.041346 8.172656 6.734016 13.493973 13.656593 4.369310 6.630786 5.722718 4.514764 6.064375 4.795507 7.004439 6.159725 7.000237 8.484671 2.410614 9.165637 9.378508 1.393721 2.795428 10.553922 10.740379 11.247326 0.000000 7.692220 4.070591 12.645062 8.350725 6.664283 12.954252 13.492540 4.541468 6.843326 5.577784 5.407661 6.819266 4.854228 7.144896 6.190244 6.912648 8.276941 2.410786 8.657441 9.377142 2.795496 1.394219 10.012265 10.649787 10.909930 2.417945 0.000000 8.648658 4.584174 13.462364 8.797854 7.285182 13.823711 14.204177 4.850834 7.165048 6.021676 5.328115 6.834791 5.330259 7.587258 6.717999 7.540071 8.977963 2.782164 9.493495 9.992404 2.417468 2.417557 10.874007 11.317626 11.691700 1.395412 1.395142 0.000000 6.090066 9.549937 1.792132 7.198728 7.031868 2.664373 2.663626 10.225585 9.294370 9.876227 10.953050 10.386192 9.066730 7.944928 7.846816 6.711175 5.293925 11.247509 4.794150 4.760019 12.286898 11.650735 3.614352 3.575844 2.837586 13.592634 13.023568 13.931538 0.000000 5.403789 2.845837 10.198108 5.115194 4.926774 10.418543 10.911386 1.085054 3.341665 2.195354 2.207470 3.382775 2.146557 3.883049 3.374597 4.602148 5.865131 2.343286 6.239566 7.002164 2.837299 2.785086 7.590273 8.231922 8.461826 3.568173 3.528728 3.863203 10.971426 0.000000 4.484904 5.639772 7.978874 2.516208 5.738712 7.887730 8.485604 3.364800 1.089596 2.223342 3.409298 2.219234 3.888969 2.118837 3.425563 4.629547 4.925353 6.282226 4.910933 5.852475 6.709489 6.868470 5.797402 6.609794 6.560754 7.620419 7.762030 8.103278 9.308770 4.277280 0.000000 3.401696 4.161650 8.397703 3.729353 4.908065 8.332178 9.248429 2.205262 2.207105 1.091706 3.415933 3.413092 2.712935 2.716391 2.879459 4.062856 4.733270 4.550686 4.567024 6.036934 5.377841 4.711290 5.742466 6.976268 6.824107 6.199505 5.635464 6.312235 9.314064 2.652907 2.682211 0.000000 5.109648 4.883470 9.784398 4.460513 6.099480 9.705863 10.490365 2.164464 2.172956 1.092595 2.715366 2.718597 3.432857 3.439594 3.887232 5.294896 6.094909 4.809637 6.102477 7.270884 5.215832 5.076700 7.247834 8.258721 8.222628 5.803505 5.681416 6.016749 10.847569 2.480550 2.547259 1.776692 0.000000 6.421864 3.381673 10.041039 4.519080 4.777149 10.496937 10.393068 2.214161 3.251182 3.356934 1.090075 2.216260 2.607699 3.564501 3.323898 4.471845 5.730952 3.557458 6.558048 6.431077 3.244256 4.746798 7.826870 7.711315 8.306127 4.264297 5.491149 5.289309 10.998876 2.749537 4.226869 4.253083 3.777602 0.000000 6.824136 4.369314 10.956361 5.201766 6.080408 11.201729 11.412301 2.168117 3.195619 2.888507 1.091260 2.196678 3.396468 4.158586 4.240143 5.612721 6.781871 3.987096 7.331203 7.671913 3.638213 4.810502 8.590497 8.877718 9.263135 4.201109 5.246778 4.977201 11.994819 2.371306 3.978762 3.909446 2.768662 1.762102 0.000000 6.455685 5.663426 9.913416 4.033674 6.468045 10.020261 10.238902 3.190262 2.169514 2.885905 2.190264 1.091339 4.157402 3.394765 4.267262 5.634494 6.371678 5.867028 6.766575 7.140030 5.776563 6.679678 7.801000 8.117600 8.391948 6.504219 7.316600 7.235719 11.215344 3.940584 2.402023 3.911948 2.777881 2.946627 2.334063 0.000000 6.010556 4.976346 8.851332 3.050679 5.271107 9.181285 9.045082 3.244036 2.213152 3.351276 2.216539 1.091138 3.562338 2.598490 3.355398 4.495611 5.219503 5.629447 5.894948 5.762970 5.589008 6.677200 6.918630 6.791336 7.286837 6.599532 7.541021 7.505933 10.112137 4.210945 2.739849 4.250497 3.782311 2.400198 2.955013 1.762204 0.000000 4.896156 5.296614 4.904523 3.791028 2.794401 5.991639 5.011908 6.213796 5.725510 6.498808 6.470581 6.160603 4.918444 4.245444 3.799178 2.648945 2.143371 7.068662 3.384340 1.082889 7.712320 7.984418 3.877306 2.145195 3.374921 9.103379 9.334589 9.833044 5.534645 7.053760 6.216003 6.471239 7.554599 6.143271 7.559079 7.160376 5.628011 0.000000 7.622186 2.906930 11.533903 6.661992 5.209109 12.120452 11.991305 3.527586 5.520466 5.048831 3.338383 4.797487 3.561920 5.617511 4.743742 5.490668 6.981091 2.156622 7.880741 7.684689 1.083271 3.409045 9.237592 9.066226 9.739141 2.154003 3.878761 3.400677 12.159563 3.243983 6.577325 5.654858 5.422193 2.664869 3.446617 5.451439 5.046696 7.274339 0.000000 5.797208 2.902969 10.718810 7.042276 5.046779 11.021408 11.655123 3.893316 5.961989 4.748873 5.185986 6.348206 3.699312 5.922098 4.812482 5.288618 6.521199 2.156965 6.780018 7.681007 3.409588 1.083564 8.092408 8.873215 9.029263 3.878987 2.154368 3.400802 10.994733 3.164121 6.863306 4.480339 5.184298 5.328116 5.426055 7.047708 7.009893 7.777897 4.303304 0.000000 2.830258 7.419569 2.885580 4.597440 5.512283 2.596569 4.202454 7.346338 6.244592 6.667911 8.223406 7.594361 6.506031 5.160290 5.333514 4.712164 3.411422 8.886705 2.152490 3.876215 9.970843 9.157237 1.081799 3.417020 2.159503 11.166336 10.450537 11.383552 3.672529 8.073842 6.137418 5.990936 7.529728 8.558081 9.158704 8.307271 7.605802 4.959041 9.987049 8.495831 0.000000 5.630466 7.578807 2.899483 4.963493 4.968945 4.237818 2.651937 8.230250 7.268272 8.167888 8.545149 7.943682 7.033929 5.812825 5.749756 4.637112 3.408217 9.356554 3.869718 2.151536 10.098662 10.139183 3.415943 1.082239 2.158768 11.479826 11.515991 12.128227 3.607386 9.119819 7.445459 7.977927 9.186927 8.370048 9.629997 8.823672 7.396244 2.479828 9.707974 9.783269 4.310299 0.000000 9.448166 4.922135 13.814366 8.772306 7.500493 14.295747 14.352442 5.055714 7.189265 6.400792 4.891965 6.415312 5.564593 7.637512 6.887213 7.761279 9.250696 3.392413 9.999678 10.069493 2.147213 3.879295 11.382524 11.442527 12.017263 1.083869 3.401131 2.155025 14.420388 4.343576 8.154718 6.995455 6.399735 4.549467 4.441348 6.753722 6.881315 9.719493 2.476121 4.962854 12.029650 12.132771 0.000000 8.051401 4.919820 13.143054 9.065507 7.388862 13.378764 14.073846 5.318595 7.535029 6.169200 6.299304 7.644981 5.654350 7.865384 6.935648 7.620380 8.909803 3.392592 9.159210 10.067157 3.879367 2.147759 10.476535 11.290928 11.450924 3.401177 1.083873 2.154784 13.454373 4.285940 8.388812 6.088514 6.201994 6.478711 6.106422 8.097698 8.427280 10.101743 4.962631 2.476409 10.826124 12.193466 4.298309 0.000000 9.625401 5.667963 14.517003 9.790567 8.368263 14.847630 15.270504 5.785327 8.050837 6.872617 6.178978 7.671121 6.372852 8.572245 7.761754 8.615537 10.046558 3.866098 10.531634 11.071814 3.398614 3.398808 11.908359 12.394556 12.751300 2.152257 2.152039 1.083937 14.986738 4.772403 8.945784 7.174034 6.741989 6.174364 5.692063 7.968780 8.373071 10.912394 4.295161 4.295318 12.388537 13.209053 2.481940 2.481708 0.000000 5.536859 9.201135 2.368009 7.182316 6.812271 2.855935 3.564295 9.906094 9.107246 9.532724 10.769475 10.288668 8.763096 7.800874 7.619092 6.506505 5.152293 10.836042 4.472744 4.886276 11.953823 11.120688 3.352510 3.902841 2.991625 13.217197 12.472690 13.455166 1.089676 10.578774 9.147991 8.875827 10.490502 10.870513 11.784078 11.124403 10.124273 5.745126 11.920431 10.394401 3.236828 4.191785 14.094758 12.831987 14.491858 0.000000 7.041211 10.638657 2.349242 8.117074 8.119023 2.904526 2.909466 11.258176 10.237066 10.851472 11.968343 11.342427 10.128016 8.918443 8.891673 7.783425 6.347967 12.332169 5.803225 5.779085 13.372656 12.721196 4.553074 4.528076 3.779087 14.677376 14.089626 15.009197 1.091057 12.014957 10.184835 10.278881 11.798862 12.030699 13.005995 12.137587 11.052512 6.525664 13.240166 12.049664 4.467612 4.423409 15.504392 14.502668 16.061629 1.799573 0.000000 6.380545 9.278785 2.369077 7.270350 6.663995 3.566032 2.850829 10.196519 9.408722 10.005837 10.871049 10.386634 8.943083 7.984285 7.751894 6.501196 5.166190 11.022034 4.944515 4.434121 12.016526 11.496580 3.961344 3.303672 2.998097 13.346815 12.883203 13.745288 1.089788 10.936518 9.527863 9.507681 11.022659 10.809524 11.936424 11.273051 10.045240 5.045344 11.838663 10.885876 4.275907 3.139876 14.147029 13.361086 14.812188 1.801646 1.799143 0.000000 C22H19ClO4S2 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 0 427.8159999999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;4;5;6;7;2;3;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nCl0S0S0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1568,-.2033,2.1711;2.8518,-1.3688,-.7145;-6.1484,-.226,.0162;-.7835,2.1951,-.4668;.227,-1.6431,-1.3149;-6.4297,.4642,1.294;-6.7462,.3278,-1.2184;3.0803,1.2279,.3525;1.3424,2.8119,.4272;2.3015,2.0783,1.3655;3.4323,2.2576,-.7689;2.283,3.2982,-.72;2.1703,.1652,-.2141;.3474,1.8263,-.1422;.8167,.441,-.3706;-.135,-.5924,-.7816;-1.6148,-.433,-.5345;4.5803,-1.2548,-.212;-2.1763,-.287,.7374;-2.468,-.5338,-1.6378;5.5194,-.6977,-1.0842;4.9801,-1.8066,1.0077;-3.5516,-.22,.9189;-3.846,-.4497,-1.4888;-4.3646,-.2893,-.2072;6.8644,-.6751,-.7196;6.3282,-1.7813,1.3625;7.2688,-1.2142,.5023;-6.6397,-1.9425,.1705;3.9713,.7793,.7792;.7834,3.6292,.8821;1.7979,1.4817,2.1285;2.9788,2.781,1.8566;3.5316,1.7799,-1.7437;4.3919,2.7156,-.5233;2.6661,4.2857,-.4574;1.7529,3.3899,-1.6693;-2.0376,-.6593,-2.6235;5.2024,-.2762,-2.0304;4.2473,-2.2424,1.6764;-3.9734,-.1106,1.909;-4.4976,-.5051,-2.3511;7.5941,-.2371,-1.3907;6.6408,-2.2037,2.3105;8.3159,-1.1956,.7819;-6.1266,-2.3637,1.0347;-7.7213,-1.9454,.3134;-6.3628,-2.4578,-.7489; 0.3707128 0.0616849 0.0590460 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 NBasis= 776 RedAO= T EigKep= 1.24D-06 NBF= 776 NBsUse= 772 1.00D-06 EigRej= 6.34D-07 NBFU= 772 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= 764 764 764 764 764 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -2407.65547419330 -2407.65547419316 0.000000000142 -2407.65547419 2 2.400558162800e+03 -1.214151972989e+04 4.096921976253e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323309675 LenY= 11322660845 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. 1 Singlet-A 3.5063 353.60 0.0005 0.000 111 117 0.22336 114 117 -0.14148 115 117 0.62792 -2407.52662025 2 Singlet-A 3.8304 323.68 0.0398 0.000 110 117 -0.10827 111 117 -0.26406 114 117 0.42641 115 117 0.15976 115 118 -0.34870 115 119 0.11045 115 121 0.12366 116 117 -0.13746 3 Singlet-A 3.8970 318.15 0.3792 0.000 115 118 -0.22304 116 117 0.63775 4 Singlet-A 4.0528 305.92 0.0074 0.000 111 117 -0.14916 114 117 0.35527 115 117 0.21322 115 118 0.42148 115 119 -0.11966 115 121 -0.10949 116 117 0.19139 116 118 0.15434 5 Singlet-A 4.2995 288.37 0.0040 0.000 111 117 0.49551 112 117 -0.22216 114 117 0.34473 114 118 -0.16741 115 117 -0.14633 116 118 0.12604 6 Singlet-A 4.3371 285.87 0.0067 0.000 113 117 0.68885 113 118 -0.10269 7 Singlet-A 4.3620 284.23 0.0240 0.000 111 117 0.18516 112 117 0.64372 114 117 0.12703 8 Singlet-A 4.4472 278.79 0.2512 0.000 115 118 -0.12003 116 117 -0.14522 116 118 0.65330 9 Singlet-A 4.6717 265.39 0.0042 0.000 110 118 -0.11173 111 117 0.16242 111 118 -0.27874 114 118 0.51330 114 119 -0.10027 115 118 -0.20080 115 119 -0.17981 10 Singlet-A 4.7610 260.42 0.0166 0.000 110 117 -0.21420 112 118 0.37211 114 118 0.28447 114 119 0.13164 115 118 0.18447 115 119 0.36717 115 121 0.10492 PT25222.300S 2023-04-16T07:53:57.000 -101.56897 -89.06813 -88.88640 -19.13508 -19.13494 -19.13474 -19.11948 -10.28764 -10.27155 -10.26205 -10.25743 -10.23131 -10.22069 -10.21578 -10.21354 -10.20779 -10.20664 -10.20299 -10.20017 -10.19298 -10.18923 -10.18884 -10.18466 -10.18397 -10.18375 -10.18113 -10.17278 -10.17182 -10.17153 -9.48386 -8.13273 -7.97153 -7.24845 -7.23869 -7.23826 -6.09564 -6.09445 -6.09336 -5.93495 -5.93065 -5.92686 -1.12586 -1.06730 -1.05075 -1.02165 -0.91893 -0.89447 -0.87432 -0.86593 -0.82795 -0.81454 -0.79169 -0.77740 -0.76371 -0.76069 -0.75218 -0.72247 -0.72098 -0.69225 -0.64797 -0.63767 -0.62636 -0.61879 -0.60840 -0.59493 -0.58230 -0.56657 -0.54966 -0.52887 -0.52497 -0.51431 -0.50684 -0.50035 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0.60761 0.61466 0.61816 0.62029 0.62337 0.62729 0.63328 0.64216 0.64660 0.65086 0.65877 0.66286 0.66699 0.66835 0.67492 0.67655 0.68037 0.68395 0.68623 0.68829 0.69240 0.69498 0.69758 0.70052 0.70258 0.70613 0.70828 0.71562 0.71854 0.72170 0.72569 0.72637 0.72876 0.73286 0.73999 0.74415 0.74715 0.74824 0.75109 0.75619 0.76196 0.76863 0.77573 0.78063 0.78475 0.78626 0.78641 0.79390 0.79824 0.80495 0.81393 0.81709 0.82561 0.82883 0.83380 0.83749 0.84060 0.84546 0.84971 0.85076 0.86264 0.86862 0.87306 0.87555 0.88108 0.88627 0.88945 0.89406 0.89715 0.90419 0.90933 0.91396 0.91849 0.93386 0.93734 0.94730 0.95890 0.96547 0.96960 0.97560 0.98405 0.98485 0.99185 0.99506 1.00358 1.00659 1.01232 1.01437 1.02116 1.02607 1.03185 1.03724 1.04909 1.05382 1.06219 1.07064 1.07619 1.08742 1.08807 1.09847 1.10270 1.11340 1.11468 1.12614 1.14298 1.14780 1.15071 1.16023 1.16126 1.16842 1.17225 1.18409 1.19029 1.19193 1.19819 1.20274 1.20840 1.22169 1.23066 1.24522 1.24679 1.25557 1.26259 1.26681 1.28471 1.28632 1.29257 1.29936 1.30092 1.30369 1.31050 1.32037 1.33823 1.34885 1.35544 1.36249 1.37054 1.38900 1.41464 1.42936 1.44241 1.44798 1.46711 1.47786 1.48927 1.49936 1.50749 1.51476 1.52016 1.52517 1.52825 1.53729 1.53869 1.54427 1.55016 1.55630 1.56405 1.57091 1.57312 1.57441 1.58374 1.58450 1.59995 1.60589 1.61245 1.61537 1.62063 1.62869 1.64297 1.65055 1.65292 1.65600 1.66087 1.66516 1.67045 1.68094 1.68515 1.68936 1.69375 1.70503 1.71810 1.72278 1.72720 1.73189 1.73941 1.74261 1.74694 1.75383 1.75975 1.77219 1.77681 1.78635 1.78866 1.79896 1.80318 1.81455 1.82237 1.82753 1.83240 1.84952 1.85613 1.86035 1.86837 1.87193 1.88002 1.88619 1.89837 1.90267 1.91127 1.92004 1.92651 1.93283 1.94026 1.94185 1.94604 1.95303 1.95662 1.96177 1.96722 1.97731 1.98064 1.98950 1.99769 2.00565 2.00888 2.01467 2.01849 2.02436 2.03316 2.03433 2.04638 2.04967 2.05961 2.06645 2.08274 2.08521 2.09652 2.11085 2.11305 2.11901 2.13210 2.13748 2.18993 2.19157 2.20688 2.21202 2.21818 2.22588 2.22926 2.25022 2.25684 2.26444 2.28989 2.30868 2.31884 2.32184 2.32720 2.33910 2.34343 2.34585 2.37052 2.38162 2.39081 2.41236 2.41359 2.42602 2.43594 2.44226 2.45771 2.45926 2.47136 2.50402 2.50950 2.51130 2.51340 2.53063 2.53588 2.54817 2.55481 2.58679 2.58850 2.60595 2.61305 2.61991 2.62617 2.63185 2.65316 2.66147 2.66962 2.68279 2.70215 2.70598 2.70729 2.71728 2.72194 2.73081 2.73320 2.74709 2.75234 2.76644 2.77216 2.77793 2.77963 2.78952 2.79836 2.80339 2.80935 2.81274 2.82145 2.82780 2.83284 2.83887 2.83970 2.84293 2.84847 2.85007 2.85605 2.85730 2.87037 2.87406 2.88025 2.88508 2.89765 2.90004 2.91462 2.92317 2.92733 2.93175 2.93758 2.94152 2.94681 2.96551 2.96709 2.98836 2.99276 3.00576 3.01002 3.02422 3.05511 3.06470 3.08079 3.08781 3.09836 3.10021 3.12087 3.13486 3.15806 3.17139 3.18711 3.20234 3.21733 3.23041 3.25347 3.26678 3.27990 3.30433 3.31699 3.34086 3.34199 3.35514 3.36765 3.38023 3.39179 3.43598 3.46404 3.48801 3.49225 3.50757 3.54373 3.55193 3.56254 3.56669 3.58165 3.60941 3.63469 3.65267 3.70331 3.72979 3.74573 3.74746 3.79492 3.81378 3.81892 3.87075 3.95262 3.98008 4.00391 4.04332 4.07516 4.08469 4.12461 4.14243 4.14387 4.14620 4.16059 4.19718 4.27305 4.30401 4.32003 4.42572 4.47586 4.82457 4.83421 5.01437 5.02200 5.08232 5.08607 5.10274 5.13475 5.13961 5.25117 5.26801 5.29188 5.74433 5.80297 8.05811 8.13469 9.86319 17.33160 17.39973 17.40602 17.51519 17.54842 17.60045 23.50743 23.59584 23.66028 23.83450 23.84651 23.86048 23.89758 23.91563 23.92289 23.94580 23.94720 23.95568 23.96045 23.98619 24.02822 24.04149 24.06444 24.06531 24.07410 24.08561 24.15544 24.18389 25.99173 26.39836 26.79081 49.86889 49.90971 49.99638 50.02912 189.24343 189.25006 215.87230 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 48 Cl S S O O O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.106559 0.185221 1.002963 -0.305443 -0.226761 -0.308274 -0.320382 0.575913 0.495516 -0.884430 -0.315836 -0.760866 0.128772 -1.641468 1.897217 -0.703502 -0.255518 1.065568 -0.157226 -0.166460 -0.252842 -0.450775 -0.228711 -0.462336 -0.022576 -0.453223 -0.394123 -0.183193 -0.723967 0.252016 0.178177 0.180714 0.186964 0.188334 0.180518 0.182078 0.184317 0.185665 0.178849 0.176625 0.205934 0.198194 0.172067 0.172749 0.172783 0.249662 0.263999 0.250540 -0.00000 13.6439 -3.2806 1.8815 14.1583 -175.7554 -190.1003 -186.7623 50.8167 5.4776 -5.1151 8.4506 -5.8943 -2.5563 50.8167 5.4776 -5.1151 555.1599 19.6526 -3.3478 -24.5459 -256.2311 30.5429 35.8403 -5.4284 30.7989 -25.7330 -19579.1722 -2481.7158 -1409.0485 1632.2259 -45.3468 271.4342 -5.2405 57.7098 -18.5629 -3486.3951 -3629.4198 -656.4826 -179.9389 53.1052 36.4647 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE APULGAR 2023-04-16T00:00:00.000 0 Electronic spectrum benzobicyclon CONF4 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2407.6554742 RMSD=3.312e-10 PG=C01[X(C22H19Cl1O4S2)] 0 1.0368008746 0.12854476 -2.2073119696 0 -2.9254558834 -1.3459433054 0.6000659677 0 6.0882076097 -0.4361404052 -0.2774796583 0 0.850841717 2.0713220423 0.7996304775 0 -0.2972856767 -1.8135825922 1.0466910235 0 6.3586576655 0.444358359 -1.4350033557 0 6.7479941104 -0.1162935126 1.0072498997 0 -3.0750115154 1.3979013712 -0.0185379581 0 -1.2735557398 2.9063466722 0.1003819084 0 -2.2925423564 2.3739541107 -0.907825316 0 -3.3466548745 2.2410324852 1.2687931872 0 -2.1555751067 3.2316027773 1.3468114224 0 -2.1943507406 0.222949448 0.3315279986 0 -0.3045970325 1.8037630401 0.4625406404 0 -0.8259120771 0.4183292931 0.479129004 0 0.0928093476 -0.7036061903 0.6789437976 0 1.5695028594 -0.561182223 0.4048436739 0 -4.6623414762 -1.0860189179 0.1894176818 0 2.0964434399 -0.2285290112 -0.8465993308 0 2.4519230274 -0.8744562574 1.4433547646 0 -5.5485630381 -0.6455577403 1.1761429786 0 -5.1239810132 -1.413720886 -1.0879735045 0 3.4669101158 -0.1840917727 -1.0670725254 0 3.82692727 -0.8185538092 1.2575569599 0 4.3112765356 -0.4686028613 0.000618688 0 -6.9021688664 -0.5128458236 0.8718449176 0 -6.4802312345 -1.2798132991 -1.3820819717 0 -7.3678586943 -0.827498202 -0.405378759 0 6.4997310883 -2.1209139049 -0.7290577197 0 -3.9976342961 1.0594518363 -0.4784950387 0 -0.6943925262 3.7658864129 -0.2357453293 0 -1.8395107932 1.8929333089 -1.7768501389 0 -2.9539667433 3.1729187689 -1.2512453936 0 -3.4356477665 1.6131565546 2.1554248948 0 -4.2928092364 2.7688591843 1.1382573458 0 -2.5037353881 4.262596823 1.2640112992 0 -1.592315386 3.1455436326 2.277356238 0 2.0478740216 -1.1446383326 2.4110292387 0 -5.1838945796 -0.3980755291 2.1657113328 0 -4.4321333735 -1.7604081935 -1.8464363564 0 3.8616099838 0.0712454172 -2.0413943319 0 4.502407855 -1.0398202406 2.0736500091 0 -7.5907208127 -0.1645016836 1.6329781265 0 -6.8405766506 -1.528047472 -2.3737022596 0 -8.421467605 -0.7238354467 -0.6379313884 0 5.9418721212 -2.3742521859 -1.6301715121 0 7.5752032813 -2.1406921103 -0.9117407365 0 6.2299454496 -2.7700520934 0.1036921351 Gaussian 16 16-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C22H19ClO4S2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 427.8159999999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;4;5;6;7;2;3;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nCl0S0S0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0368,.1285,-2.2073;-2.9255,-1.3459,.6001;6.0882,-.4361,-.2775;.8508,2.0713,.7996;-.2973,-1.8136,1.0467;6.3587,.4444,-1.435;6.748,-.1163,1.0072;-3.075,1.3979,-.0185;-1.2736,2.9063,.1004;-2.2925,2.374,-.9078;-3.3467,2.241,1.2688;-2.1556,3.2316,1.3468;-2.1944,.2229,.3315;-.3046,1.8038,.4625;-.8259,.4183,.4791;.0928,-.7036,.6789;1.5695,-.5612,.4048;-4.6623,-1.086,.1894;2.0964,-.2285,-.8466;2.4519,-.8745,1.4434;-5.5486,-.6456,1.1761;-5.124,-1.4137,-1.088;3.4669,-.1841,-1.0671;3.8269,-.8186,1.2576;4.3113,-.4686,.0006;-6.9022,-.5128,.8718;-6.4802,-1.2798,-1.3821;-7.3679,-.8275,-.4054;6.4997,-2.1209,-.7291;-3.9976,1.0595,-.4785;-.6944,3.7659,-.2357;-1.8395,1.8929,-1.7769;-2.954,3.1729,-1.2512;-3.4356,1.6132,2.1554;-4.2928,2.7689,1.1383;-2.5037,4.2626,1.264;-1.5923,3.1455,2.2774;2.0479,-1.1446,2.411;-5.1839,-.3981,2.1657;-4.4321,-1.7604,-1.8464;3.8616,.0712,-2.0414;4.5024,-1.0398,2.0737;-7.5907,-.1645,1.633;-6.8406,-1.528,-2.3737;-8.4215,-.7238,-.6379;5.9419,-2.3743,-1.6302;7.5752,-2.1407,-.9117;6.2299,-2.7701,.1037; oldchk=/home/apulgar/almacen/pesticidas/27_herbicides/benzobicyclon/gaussian/wa #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point benzobicyclon CONF4 water 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 48 35 32 32 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1500 A 1326 A 1326 1936 1500 116 116 3236.4332877230 48 48 48 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=131 Grimme-D3 -0.0624392873 PCM SMD-Coulomb. 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AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;4;5;6;7;2;3;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nCl0S0S0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1568,-.2033,2.1711;2.8518,-1.3688,-.7145;-6.1484,-.226,.0162;-.7835,2.1951,-.4668;.227,-1.6431,-1.3149;-6.4297,.4642,1.294;-6.7462,.3278,-1.2184;3.0803,1.2279,.3525;1.3424,2.8119,.4272;2.3015,2.0783,1.3655;3.4323,2.2576,-.7689;2.283,3.2982,-.72;2.1703,.1652,-.2141;.3474,1.8263,-.1422;.8167,.441,-.3706;-.135,-.5924,-.7816;-1.6148,-.433,-.5345;4.5803,-1.2548,-.212;-2.1763,-.287,.7374;-2.468,-.5338,-1.6378;5.5194,-.6977,-1.0842;4.9801,-1.8066,1.0077;-3.5516,-.22,.9189;-3.846,-.4497,-1.4888;-4.3646,-.2893,-.2072;6.8644,-.6751,-.7196;6.3282,-1.7813,1.3625;7.2688,-1.2142,.5023;-6.6397,-1.9425,.1705;3.9713,.7793,.7792;.7834,3.6292,.8821;1.7979,1.4817,2.1285;2.9788,2.781,1.8566;3.5316,1.7799,-1.7437;4.3919,2.7156,-.5233;2.6661,4.2857,-.4574;1.7529,3.3899,-1.6693;-2.0376,-.6593,-2.6235;5.2024,-.2762,-2.0304;4.2473,-2.2424,1.6764;-3.9734,-.1106,1.909;-4.4976,-.5051,-2.3511;7.5941,-.2371,-1.3907;6.6408,-2.2037,2.3105;8.3159,-1.1956,.7819;-6.1266,-2.3637,1.0347;-7.7213,-1.9454,.3134;-6.3628,-2.4578,-.7489; 0.3707128 0.0616849 0.0590460 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 NBasis= 1326 RedAO= T EigKep= 1.07D-06 NBF= 1326 NBsUse= 1319 1.00D-06 EigRej= 9.84D-07 NBFU= 1319 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= 1402 1402 1402 1402 1402 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -2407.66083991906 -2407.78713907674 -0.126299157681 -2407.78445979308 0.002679283657 -2407.78959596503 -0.005136171945 -2407.78970716733 -0.000111202304 -2407.78971912973 -0.000011962399 -2407.78972111437 -0.000001984642 -2407.78972135629 -0.000000241919 -2407.78972137737 -0.000000021078 -2407.78972137992 -0.000000002547 -2407.78972138021 -0.000000000294 -2407.78972137969 0.000000000520 -2407.78972138022 -0.000000000529 -2407.78972138 13 2.400026012130e+03 -1.214203128821e+04 4.097831438056e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11320095339 LenY= 11317843839 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. PT30177.800S 2023-04-16T08:56:55.000 -101.56643 -89.04986 -88.88479 -19.13359 -19.13311 -19.13298 -19.11791 -10.28435 -10.26842 -10.25905 -10.25485 -10.22711 -10.21832 -10.21332 -10.21051 -10.20387 -10.20296 -10.20050 -10.19759 -10.19114 -10.18762 -10.18724 -10.18334 -10.18257 -10.18237 -10.17928 -10.17148 -10.17031 -10.17029 -9.48146 -8.10856 -7.96843 -7.24530 -7.23669 -7.23624 -6.07116 -6.07107 -6.07035 -5.93157 -5.92770 -5.92449 -1.11144 -1.06306 -1.04666 -1.01118 -0.91501 -0.89158 -0.87220 -0.86196 -0.82503 -0.80984 -0.78817 -0.77266 -0.76066 -0.75915 -0.75012 -0.71997 -0.71964 -0.68754 -0.64456 -0.63465 -0.62437 -0.61734 -0.60447 -0.59346 -0.57980 -0.56490 -0.54542 -0.52488 -0.52245 -0.51028 -0.50549 -0.49273 -0.48609 -0.47856 -0.47235 -0.46960 -0.46818 -0.46569 -0.46040 -0.45231 -0.45195 -0.44460 -0.43997 -0.43625 -0.43454 -0.43166 -0.42080 -0.41477 -0.40766 -0.40189 -0.39209 -0.38359 -0.37823 -0.37117 -0.36286 -0.36121 -0.35698 -0.35547 -0.35165 -0.34561 -0.34419 -0.34332 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0.24903 0.25069 0.25374 0.25584 0.25821 0.26075 0.26197 0.26389 0.26836 0.27022 0.27357 0.27668 0.27902 0.27979 0.28109 0.28462 0.28576 0.29006 0.29109 0.29449 0.29667 0.29814 0.30046 0.30278 0.30481 0.30762 0.30928 0.31085 0.31354 0.31372 0.31669 0.32049 0.32177 0.32303 0.32401 0.32915 0.33368 0.33466 0.33561 0.34198 0.34425 0.34822 0.35141 0.35246 0.35596 0.35778 0.35887 0.36474 0.36642 0.36850 0.37287 0.37642 0.37973 0.38247 0.38465 0.38742 0.38968 0.39102 0.39721 0.40008 0.40485 0.40551 0.40791 0.40982 0.41610 0.41653 0.41985 0.42083 0.42583 0.43058 0.43327 0.43532 0.43730 0.44156 0.44245 0.44990 0.45130 0.45707 0.46071 0.46259 0.46373 0.46538 0.46886 0.47697 0.48039 0.48100 0.48284 0.48452 0.48777 0.49138 0.49464 0.49759 0.50117 0.50349 0.50795 0.51215 0.51488 0.51857 0.52314 0.52596 0.53030 0.53400 0.53642 0.53871 0.54241 0.54626 0.54950 0.54986 0.55416 0.55464 0.55637 0.56146 0.56415 0.56594 0.56814 0.57098 0.57693 0.58020 0.58138 0.58510 0.58666 0.58860 0.58917 0.59107 0.59392 0.59508 0.59853 0.60065 0.60259 0.60694 0.60792 0.61116 0.61436 0.61503 0.61969 0.62412 0.62865 0.63058 0.63363 0.63671 0.63722 0.64084 0.64487 0.64947 0.65190 0.65721 0.65786 0.65799 0.66067 0.66601 0.66732 0.66933 0.67384 0.67686 0.67918 0.68023 0.68341 0.69009 0.69327 0.69679 0.69824 0.70248 0.70391 0.70986 0.71255 0.71784 0.72132 0.72208 0.72576 0.72714 0.73459 0.73880 0.74090 0.74176 0.74411 0.74937 0.75709 0.75878 0.76190 0.76474 0.76680 0.76886 0.77502 0.78035 0.78499 0.78744 0.79169 0.79699 0.79906 0.80288 0.80874 0.81074 0.81206 0.81535 0.81705 0.82525 0.83090 0.83219 0.83690 0.84225 0.85307 0.85416 0.85933 0.86125 0.86420 0.87391 0.87575 0.88186 0.88380 0.89296 0.89862 0.90171 0.90563 0.90776 0.91548 0.91873 0.92158 0.92960 0.93405 0.93643 0.94352 0.94706 0.95389 0.95834 0.95979 0.96232 0.96893 0.97722 0.98211 0.98710 0.99033 0.99351 0.99699 1.00216 1.00406 1.00737 1.00990 1.01522 1.02084 1.02189 1.02876 1.03312 1.03711 1.04300 1.05005 1.05298 1.05740 1.06021 1.06712 1.06959 1.07228 1.07988 1.08952 1.09231 1.09597 1.09878 1.09966 1.10301 1.10697 1.10978 1.11170 1.11477 1.12279 1.12627 1.12898 1.13107 1.13305 1.14027 1.14419 1.14664 1.15049 1.15496 1.15738 1.15884 1.15924 1.16699 1.17218 1.17478 1.17670 1.18148 1.18539 1.18782 1.19131 1.19531 1.19810 1.19829 1.20249 1.20450 1.20997 1.21275 1.21752 1.21825 1.22086 1.22427 1.23019 1.23133 1.23476 1.24058 1.24651 1.24799 1.25457 1.26120 1.26528 1.26930 1.27111 1.27179 1.27926 1.28140 1.28774 1.28836 1.29377 1.29576 1.29870 1.30377 1.30627 1.31042 1.31421 1.31757 1.31815 1.32082 1.32507 1.32681 1.33232 1.33597 1.34130 1.34229 1.34780 1.35033 1.35467 1.35863 1.36542 1.36628 1.36922 1.37382 1.37741 1.37854 1.38164 1.38844 1.39208 1.39655 1.39916 1.40126 1.40370 1.40482 1.40837 1.41383 1.41771 1.41859 1.42454 1.43283 1.43591 1.44028 1.44134 1.44641 1.44810 1.45374 1.45928 1.46425 1.47135 1.47705 1.47737 1.48474 1.48729 1.48992 1.49212 1.50087 1.50423 1.51097 1.51694 1.51814 1.52150 1.53081 1.53388 1.53479 1.53823 1.54364 1.54616 1.55126 1.55605 1.56030 1.56326 1.56598 1.57160 1.57645 1.58111 1.58717 1.59120 1.59397 1.60166 1.60551 1.61152 1.61435 1.62473 1.62586 1.63300 1.63653 1.64103 1.64980 1.65158 1.65427 1.65978 1.66522 1.67733 1.68157 1.68213 1.68805 1.69731 1.70207 1.70359 1.71239 1.71943 1.72429 1.72877 1.73780 1.74324 1.75329 1.75840 1.76195 1.77078 1.77622 1.79908 1.80542 1.80940 1.81160 1.81915 1.82495 1.84230 1.84357 1.84427 1.86198 1.86703 1.87016 1.87670 1.88349 1.88911 1.89529 1.89646 1.90258 1.91062 1.91663 1.92216 1.93387 1.93455 1.93878 1.94075 1.94873 1.95303 1.96498 1.97184 1.97446 1.97684 1.98445 1.98823 1.99484 2.00310 2.00981 2.01803 2.01969 2.02307 2.02539 2.03383 2.04449 2.04555 2.05576 2.06161 2.06959 2.07621 2.07917 2.08201 2.08382 2.09133 2.10535 2.11380 2.12265 2.12725 2.13945 2.14147 2.14771 2.15616 2.16432 2.16819 2.17979 2.18338 2.18583 2.18843 2.19731 2.20370 2.20985 2.22211 2.22538 2.22922 2.23605 2.24092 2.25451 2.25765 2.27079 2.27455 2.28078 2.28659 2.30163 2.30323 2.30557 2.32258 2.32707 2.33620 2.33681 2.33859 2.34678 2.34969 2.36183 2.36504 2.38107 2.38407 2.39239 2.39645 2.40822 2.41007 2.41904 2.42456 2.42786 2.43767 2.44090 2.45050 2.45743 2.46091 2.46970 2.47674 2.48813 2.49785 2.50592 2.51484 2.52065 2.52656 2.54372 2.56310 2.57177 2.58253 2.59328 2.60151 2.61897 2.63142 2.64879 2.66336 2.67262 2.68456 2.69467 2.70183 2.71028 2.71653 2.73224 2.74005 2.75345 2.76256 2.77213 2.77590 2.79225 2.79566 2.79713 2.80181 2.80475 2.80641 2.81446 2.82474 2.82876 2.84062 2.84813 2.85270 2.85736 2.86940 2.87203 2.88371 2.88634 2.88856 2.88914 2.89621 2.90441 2.90910 2.91523 2.91966 2.92595 2.92736 2.93500 2.94934 2.95567 2.95682 2.97013 2.97227 2.97475 2.98813 2.99711 3.00025 3.00972 3.01641 3.02080 3.02605 3.04137 3.04994 3.05419 3.05924 3.07717 3.09094 3.09363 3.10076 3.10236 3.11232 3.11820 3.12270 3.13097 3.13136 3.14038 3.14808 3.15769 3.16310 3.16902 3.17219 3.17698 3.17853 3.18352 3.19130 3.19415 3.20336 3.21052 3.21689 3.22095 3.22867 3.23273 3.23375 3.24561 3.25045 3.25514 3.25901 3.26459 3.26625 3.27623 3.27850 3.28177 3.28781 3.29125 3.30229 3.30962 3.31791 3.32657 3.32723 3.33805 3.34465 3.34799 3.35440 3.35626 3.36122 3.36695 3.37103 3.37630 3.38168 3.38717 3.40019 3.40490 3.41105 3.41385 3.42048 3.42898 3.43386 3.44642 3.44769 3.45151 3.45367 3.46325 3.46505 3.47619 3.48301 3.48603 3.49254 3.49736 3.50721 3.51024 3.52438 3.52886 3.53231 3.54639 3.55229 3.56386 3.57023 3.57365 3.57951 3.58966 3.59581 3.60439 3.61427 3.61646 3.62485 3.63214 3.63567 3.64008 3.64627 3.64851 3.66636 3.67182 3.67822 3.68365 3.68411 3.69101 3.69430 3.70064 3.71627 3.72261 3.72467 3.73845 3.74185 3.74796 3.75892 3.76114 3.76742 3.76907 3.78116 3.78441 3.79404 3.79793 3.80033 3.80575 3.80760 3.82208 3.82707 3.83916 3.84977 3.85758 3.88061 3.89259 3.90296 3.91768 3.92963 3.94384 3.94962 3.95900 3.99559 3.99723 4.00596 4.02017 4.02474 4.04385 4.05829 4.06226 4.08600 4.10010 4.11690 4.13170 4.13384 4.14175 4.15209 4.16014 4.16603 4.17197 4.18303 4.19192 4.19635 4.20656 4.22097 4.22701 4.23164 4.24317 4.25018 4.25228 4.25589 4.26415 4.27361 4.27467 4.29326 4.29971 4.30660 4.31422 4.33013 4.34074 4.34421 4.35787 4.35862 4.36760 4.36898 4.37550 4.38447 4.39457 4.39664 4.40861 4.42110 4.44235 4.44291 4.45745 4.46176 4.46693 4.47025 4.47184 4.47368 4.48223 4.48825 4.49667 4.49872 4.50350 4.51558 4.53395 4.53750 4.55199 4.55508 4.56360 4.57331 4.57926 4.58805 4.59479 4.61325 4.61693 4.64282 4.64589 4.65768 4.67295 4.67794 4.68361 4.69584 4.70859 4.71484 4.72140 4.74030 4.75021 4.75795 4.76810 4.78298 4.79901 4.81156 4.82094 4.82950 4.84658 4.85998 4.87554 4.88739 4.90634 4.92758 4.93948 4.94010 4.96336 4.96593 4.97716 4.99521 5.00685 5.01923 5.03017 5.03723 5.04127 5.05047 5.06183 5.07213 5.09509 5.11492 5.12867 5.13101 5.14273 5.14986 5.15630 5.16200 5.18584 5.20262 5.21306 5.22783 5.23722 5.25020 5.25988 5.26701 5.27110 5.28678 5.29340 5.30063 5.31835 5.34192 5.35194 5.37064 5.38823 5.40219 5.40727 5.42412 5.44191 5.45400 5.48742 5.49451 5.54355 5.55251 5.57614 5.58741 5.60885 5.62406 5.64917 5.66012 5.66551 5.66993 5.69435 5.69648 5.70645 5.72720 5.73935 5.77020 5.79176 5.79853 5.80832 5.83453 5.84428 5.86221 5.86513 5.87216 5.88952 5.90146 5.91843 5.92703 5.93451 5.94266 5.94868 5.96132 5.97687 6.00004 6.10106 6.22075 6.26713 6.29916 6.31518 6.50577 6.53214 6.62261 6.65170 6.70822 6.78760 6.86844 7.09092 7.09653 7.10133 7.13186 7.13303 7.13928 7.15964 7.16871 7.18144 7.18590 7.19573 7.19826 7.22414 7.22535 7.24568 7.25512 7.26345 7.28648 7.29467 7.29666 7.30134 7.31064 7.31934 7.33845 7.34487 7.35209 7.37149 7.38888 7.39756 7.40186 7.40938 7.41826 7.42354 7.43229 7.44461 7.44489 7.45605 7.46547 7.47292 7.48115 7.49030 7.52166 7.53087 7.57145 7.57930 7.59504 7.61015 7.62336 7.62834 7.63391 7.63736 7.64895 7.66543 7.67770 7.68148 7.69808 7.71337 7.73410 7.73665 7.77844 7.79116 7.80111 7.82590 7.83029 7.84143 7.84382 7.84850 7.85659 7.85766 7.87012 7.88732 7.90551 7.91198 7.91849 7.93770 7.94073 7.95168 7.95882 7.96367 7.97375 7.99082 8.00847 8.04871 8.07247 8.14972 8.17103 8.20204 8.25641 8.25779 8.26982 8.27808 8.29967 8.33035 8.37394 8.39288 8.39994 8.42125 8.44532 8.45710 8.50462 8.51884 8.54890 8.59148 8.60784 8.70134 8.77430 8.84663 9.02033 9.10683 9.17102 9.35624 9.37180 10.11221 14.33549 14.35134 14.35341 14.38376 14.42684 14.44027 14.46353 14.47093 14.47406 14.47931 14.48975 14.49563 14.63361 14.65478 14.68417 14.73744 14.80236 14.82605 15.08282 15.09885 17.68466 17.81528 17.94703 18.01035 18.13134 18.16405 23.90324 24.01003 24.16812 24.22995 24.38282 24.46197 24.51876 24.54703 24.66343 24.90864 24.93515 24.93769 24.96205 25.02095 25.04637 25.33981 25.35861 25.38263 25.38378 25.39847 25.77752 25.78648 26.30785 27.26221 28.52045 50.06250 50.13125 50.42786 50.45710 189.83026 190.05259 216.14085 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 48 Cl S S O O O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.764056 -0.525660 0.855792 -0.842193 -0.730882 -0.556492 -0.555277 -0.710240 -0.078055 -0.044465 -0.123162 -0.459697 0.944598 0.145010 0.949139 -0.239791 0.599910 1.989026 0.813072 -0.302190 -0.571838 -0.642053 -0.672646 -0.226079 0.122685 -0.344586 -0.304019 -0.447063 -0.493401 0.225171 0.102353 0.153181 0.142546 0.162857 0.154220 0.155833 0.167642 0.166744 0.165524 0.161501 0.171251 0.169321 0.157257 0.158649 0.158371 0.220983 0.199704 0.221508 -0.00000 13.4489 -3.1405 1.8623 13.9357 -173.8769 -189.2941 -185.8191 48.9910 5.3890 -4.9575 9.1198 -6.2974 -2.8224 48.9910 5.3890 -4.9575 537.4225 18.5997 -3.0176 -25.4360 -247.7156 29.1513 30.5618 -4.6908 30.2075 -25.0944 -19418.2570 -2478.6464 -1407.1471 1556.6466 -35.4379 264.3207 -4.5422 54.8858 -17.8053 -3469.9373 -3593.8525 -655.0409 -174.6836 50.5296 32.7684 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE APULGAR 2023-04-16T00:00:00.000 0 Single Point benzobicyclon CONF4 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2407.7897214 RMSD=3.607e-09 Dipole=-5.3601468,-0.8987943,-0.7220391 Quadrupole=3.8685759,-3.0555815,-0.8129943,-36.8068693,-2.12862,4.5506774 PG=C01 [X(C22H19Cl1O4S2)] 0 1.0368008746 0.12854476 -2.2073119696 0 -2.9254558834 -1.3459433054 0.6000659677 0 6.0882076097 -0.4361404052 -0.2774796583 0 0.850841717 2.0713220423 0.7996304775 0 -0.2972856767 -1.8135825922 1.0466910235 0 6.3586576655 0.444358359 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