Gaussian 16 GINC-FUENLABRADA APULGAR Optimization benzobicyclon CONF6 gas 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 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:.3399,1.6519,1.088;-3.6901,.1734,-.2116;4.1429,-2.0997,1.2975;.4059,2.572,-2.1273;-1.0754,-.545,-2.5318;4.0951,-1.6511,2.6785;4.2186,-3.5118,.9641;-3.436,2.7753,-.8729;-1.5411,3.8979,-1.6686;-2.9813,3.5964,-2.0748;-2.9474,3.6143,.3288;-1.7014,4.3553,-.201;-2.7088,1.4535,-.8783;-.7407,2.6171,-1.7412;-1.4364,1.39,-1.3099;-.6985,.1245,-1.6019;.5069,-.3191,-.8238;-2.5548,-1.0696,.3423;1.032,.2657,.3284;1.1361,-1.4696,-1.3037;-2.4163,-2.2571,-.3674;-1.865,-.8796,1.5341;2.1341,-.2763,.9729;2.2357,-2.0244,-.6821;2.7307,-1.4095,.455;-1.5515,-3.2342,.0983;-.9892,-1.8543,1.9853;-.8273,-3.0283,1.2648;5.5133,-1.2718,.5023;-4.5152,2.61,-.847;-1.0454,4.6483,-2.2846;-3.0685,3.057,-3.0191;-3.5627,4.5179,-2.1563;-2.735,2.9893,1.1966;-3.7247,4.3182,.6289;-1.8637,5.4338,-.1869;-.8063,4.1703,.3913;.7312,-1.9387,-2.1888;-2.9618,-2.4,-1.2901;-2.0069,.0315,2.0988;2.5063,.1773,1.8814;2.6886,-2.9277,-1.0671;-1.434,-4.1545,-.4579;-.4349,-1.6982,2.9009;-.1371,-3.7845,1.6142;5.4332,-.198,.6539;6.424,-1.644,.9708;5.5222,-1.5062,-.5593; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-5038330/Gau-33718.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-5038330/" chk=/home/apulgar/almacen/pesticidas/27_herbicides/benzobicyclon/gaussian/gas/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 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=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=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=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=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 CONF6 gas 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 1.7256 1.7453 1.7721 1.4529 1.4529 1.7835 1.7876 1.2107 1.2062 1.525 1.5449 1.5087 1.0922 1.5264 1.5455 1.5121 1.0902 1.091 1.0927 1.5434 1.0903 1.0908 1.0908 1.0892 1.3451 1.4751 1.4937 1.5017 1.3948 1.3964 1.3903 1.3901 1.387 1.3796 1.0804 1.3854 1.0814 1.3859 1.0812 1.3813 1.0815 1.3842 1.0813 1.3884 1.0817 1.3869 1.0817 1.0818 1.0874 1.0896 1.0873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 48 105.8802 121.3274 107.6662 107.7607 107.9994 107.9456 102.5752 103.0817 108.9775 113.2541 109.0384 112.1036 110.1088 102.3156 108.6265 114.4953 110.5593 112.3342 108.3746 100.2473 113.0866 110.7464 113.7928 110.8153 108.0509 104.4175 111.6761 109.8195 113.0275 111.096 106.8479 105.5231 108.6835 112.3898 110.4989 113.2794 106.4459 111.7291 128.3018 119.8999 123.2452 120.5891 116.1658 120.0438 124.7516 114.4975 117.8125 119.0963 123.0582 127.3278 115.2803 117.3663 120.2215 119.34 120.3273 123.3295 115.3479 121.2765 122.3868 118.0574 119.5526 119.5367 119.8812 120.5606 119.7718 119.8539 120.3714 119.3112 119.9923 120.6864 118.4571 120.6206 120.9151 118.8405 119.9521 121.1952 120.2278 119.6692 120.099 120.0012 119.8573 120.1414 120.0723 120.0341 119.8935 109.8055 106.937 109.9226 109.8141 110.4606 109.8354 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -156.7395 20.1892 -106.6226 77.1982 22.654 -156.0886 155.2808 -23.4619 -90.8651 90.3922 -52.6853 66.4115 -174.4018 174.6578 -66.2454 52.9413 60.7643 179.8611 -60.9522 47.0651 168.5801 -69.9763 -68.6599 52.8551 174.2987 168.4188 -70.0662 51.3774 -28.8724 -151.339 90.3164 86.809 -35.6576 -154.0022 -151.0032 86.5302 -31.8144 -147.7876 34.9924 100.3815 -76.8385 -23.0019 159.7782 -46.8184 -167.8291 70.1717 70.1116 -50.8991 -172.8983 -168.6148 70.3745 -51.6247 29.1431 -89.3852 153.064 -86.3907 155.081 37.5301 152.4069 33.8786 -83.6723 142.196 -37.7725 -106.2848 73.7468 17.2363 -162.7321 -0.2396 117.0694 -123.5975 121.3385 -121.3526 -2.0194 -118.5605 -1.2516 118.0816 -174.9832 15.1973 1.7254 -168.0941 179.7643 -9.4188 -0.2664 170.5506 66.6476 -115.4641 -103.6728 74.2155 -175.1502 2.9483 6.9873 -174.9142 0.5286 177.9424 -177.5353 -0.1215 -178.3729 0.9745 -0.0754 179.272 -178.2546 3.4223 -2.1133 179.5636 179.0916 -1.5259 2.9165 -177.701 178.2729 -0.5805 0.6638 -178.1896 -0.2714 178.7601 -179.6093 -0.5778 -0.0626 -179.3347 178.2489 -1.0232 -1.537 178.6166 179.0837 -0.7627 -179.7534 -1.0269 -0.9081 177.8184 179.5422 0.8298 0.5137 -178.1987 1.4314 -178.691 -179.2996 0.578 -0.6258 179.4964 179.2202 -0.6576 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3495.8081432875 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= 1.36D-06 NBF= 776 NBsUse= 770 1.00D-06 EigRej= 8.63D-07 NBFU= 770 Berny optimization. local minimum Step number 18 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00350 0.00395 0.00534 0.00599 0.00948 0.01084 0.01466 0.01496 0.01578 0.01739 0.01763 0.02043 0.02062 0.02182 0.02222 0.02231 0.02248 0.02250 0.02258 0.02261 0.02262 0.02267 0.02279 0.02297 0.02308 0.02349 0.02444 0.02547 0.02911 0.03083 0.03997 0.04332 0.04402 0.04586 0.04686 0.04802 0.04936 0.05066 0.05142 0.05598 0.06064 0.06390 0.06426 0.06776 0.06825 0.06991 0.07141 0.07579 0.08642 0.08744 0.08825 0.09489 0.09972 0.11870 0.14453 0.14895 0.15786 0.15952 0.15983 0.15994 0.15997 0.15999 0.16000 0.16004 0.16006 0.16014 0.16578 0.17837 0.18361 0.21452 0.22003 0.22055 0.22439 0.23045 0.23468 0.23812 0.24143 0.24518 0.24765 0.24899 0.24950 0.25013 0.25178 0.25610 0.25742 0.25815 0.26605 0.26804 0.27226 0.27757 0.28103 0.28358 0.29930 0.30487 0.31223 0.32137 0.32331 0.32706 0.33318 0.33751 0.34510 0.34577 0.34685 0.34717 0.34731 0.34792 0.34801 0.34861 0.34989 0.35100 0.35123 0.35771 0.35786 0.35796 0.35809 0.35832 0.35857 0.35963 0.36185 0.42606 0.43034 0.43235 0.43323 0.46265 0.47029 0.47487 0.47558 0.47845 0.48123 0.48375 0.48864 0.50060 0.66957 0.86593 0.94648 0.98602 1.01023 1.16539 -2.99274540e-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 3.31966 3.33587 3.39904 2.77278 2.77215 3.41458 3.41680 2.30831 2.29656 2.90332 2.94677 2.87134 2.06346 2.90402 2.94468 2.87518 2.05973 2.06353 2.06766 2.93749 2.06178 2.06429 2.06428 2.06027 2.56033 2.79763 2.83755 2.85591 2.65460 2.65443 2.64045 2.64103 2.63213 2.61720 2.04470 2.63070 2.04533 2.63214 2.04501 2.62071 2.04477 2.62859 2.04582 2.63635 2.04805 2.63370 2.04789 2.04817 2.05795 2.06042 2.05794 1.86507 2.11612 1.87958 1.88179 1.87669 1.88223 1.80294 1.79635 1.90144 1.97904 1.90937 1.95395 1.91938 1.78718 1.90360 2.00645 1.92082 1.96606 1.87810 1.74751 1.97074 1.93113 1.98232 1.93316 1.89616 1.82442 1.94348 1.91125 1.97021 1.93987 1.87489 1.83741 1.89740 1.95191 1.93124 1.97356 1.87196 1.94206 2.24908 2.09067 2.13656 2.11510 2.03139 2.09467 2.18079 2.00116 2.05679 2.08065 2.14523 2.22644 2.00588 2.04951 2.09900 2.08256 2.10019 2.16078 2.00614 2.11555 2.13590 2.04464 2.10249 2.08635 2.09076 2.10512 2.08968 2.09188 2.10139 2.07865 2.10317 2.10070 2.06338 2.11883 2.10044 2.07264 2.08713 2.12337 2.09906 2.08717 2.09681 2.09545 2.09004 2.09767 2.09495 2.09531 2.09291 1.89516 1.84832 1.89519 1.93577 1.95017 1.93549 -2.77116 0.31309 -1.78500 1.41393 0.39644 -2.73545 2.70373 -0.42816 -1.59184 1.55946 -0.92234 1.15749 -3.04618 3.04795 -1.15540 0.92411 1.06434 -3.13902 -1.05950 0.82425 2.93797 -1.21565 -1.20108 0.91264 3.04220 2.93857 -1.23090 0.89866 -0.50391 -2.63647 1.57576 1.51574 -0.61682 -2.68778 -2.63525 1.51538 -0.55558 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0.00004 0.00000 -0.00001 -0.00001 -0.00003 0.00002 0.00004 0.00000 0.00002 0.00015 0.00012 0.00013 0.00011 -0.00011 -0.00014 -0.00008 -0.00011 -0.00000 -0.00002 0.00003 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00004 -0.00002 -0.00003 -0.00002 0.00004 -0.00000 0.00003 -0.00001 -0.00003 -0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00004 0.00003 0.00000 -0.00006 0.00001 -0.00008 -0.00001 0.00006 -0.00001 0.00009 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00002 0.00001 3.31966 3.33586 3.39903 2.77279 2.77215 3.41458 3.41681 2.30830 2.29656 2.90332 2.94676 2.87134 2.06346 2.90401 2.94468 2.87517 2.05973 2.06353 2.06766 2.93748 2.06179 2.06429 2.06428 2.06027 2.56033 2.79762 2.83754 2.85590 2.65459 2.65443 2.64044 2.64102 2.63212 2.61719 2.04470 2.63069 2.04533 2.63214 2.04501 2.62070 2.04477 2.62858 2.04582 2.63634 2.04805 2.63369 2.04789 2.04817 2.05795 2.06042 2.05793 1.86509 2.11612 1.87958 1.88179 1.87670 1.88224 1.80292 1.79635 1.90144 1.97904 1.90937 1.95395 1.91938 1.78720 1.90362 2.00645 1.92079 1.96606 1.87810 1.74750 1.97075 1.93114 1.98232 1.93316 1.89617 1.82442 1.94348 1.91126 1.97021 1.93987 1.87489 1.83740 1.89741 1.95191 1.93125 1.97356 1.87196 1.94202 2.24911 2.09068 2.13656 2.11511 2.03139 2.09466 2.18082 2.00114 2.05678 2.08065 2.14524 2.22646 2.00586 2.04951 2.09901 2.08254 2.10019 2.16080 2.00612 2.11555 2.13590 2.04464 2.10249 2.08635 2.09076 2.10512 2.08968 2.09188 2.10140 2.07864 2.10319 2.10070 2.06337 2.11883 2.10045 2.07264 2.08712 2.12338 2.09906 2.08717 2.09681 2.09545 2.09004 2.09767 2.09496 2.09531 2.09291 1.89516 1.84831 1.89518 1.93578 1.95018 1.93550 -2.77135 0.31288 -1.78491 1.41402 0.39634 -2.73562 2.70363 -0.42833 -1.59194 1.55929 -0.92234 1.15748 -3.04619 3.04795 -1.15541 0.92410 1.06433 -3.13903 -1.05951 0.82426 2.93797 -1.21564 -1.20108 0.91263 3.04221 2.93858 -1.23089 0.89868 -0.50394 -2.63649 1.57573 1.51571 -0.61684 -2.68781 -2.63528 1.51536 -0.55561 -2.57458 0.61847 1.75714 -1.33300 -0.39565 2.79740 -0.82466 -2.93006 1.21372 1.21005 -0.89534 -3.03474 -2.96257 1.21522 -0.92418 0.51505 -1.55473 2.66481 -1.50728 2.70613 0.64248 2.68012 0.61034 -1.45331 2.52568 -0.63294 -1.80982 1.31474 0.33842 -2.82020 -0.00748 2.03947 -2.14334 2.10747 -2.12876 -0.02839 -2.06771 -0.02076 2.07962 -3.04117 0.23000 0.03883 -2.97319 3.09306 -0.16534 -0.03173 2.99306 1.20225 -1.97418 -1.81591 1.29084 -2.98920 0.09466 0.18769 -3.01163 -0.01969 3.07913 -3.10229 -0.00347 -3.08851 0.03438 0.00153 3.12442 -3.11524 0.07321 -0.03156 -3.12630 3.12447 -0.04022 0.04025 -3.12444 3.10465 0.00185 0.00225 -3.10055 0.00159 3.10797 -3.12069 -0.01432 0.00242 -3.12089 3.09677 -0.02654 -0.01973 3.11406 -3.13809 -0.00430 -3.13070 0.00104 -0.02784 3.10390 3.12875 -0.00292 0.02199 -3.10968 0.01794 -3.11916 3.14114 0.00405 -0.00921 3.12790 3.14022 -0.00586 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.001022 0.000214 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.133538e-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 1.7567 1.7653 1.7987 1.4673 1.467 1.8069 1.8081 1.2215 1.2153 1.5364 1.5594 1.5194 1.0919 1.5367 1.5583 1.5215 1.09 1.092 1.0942 1.5545 1.091 1.0924 1.0924 1.0902 1.3549 1.4804 1.5016 1.5113 1.4048 1.4047 1.3973 1.3976 1.3929 1.385 1.082 1.3921 1.0823 1.3929 1.0822 1.3868 1.082 1.391 1.0826 1.3951 1.0838 1.3937 1.0837 1.0838 1.089 1.0903 1.089 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 48 106.8605 121.2449 107.692 107.8184 107.5266 107.844 103.301 102.9231 108.9442 113.3908 109.3987 111.953 109.9726 102.398 109.0685 114.9612 110.0547 112.6467 107.6072 100.1248 112.9153 110.6458 113.5787 110.7619 108.6421 104.5314 111.3534 109.5068 112.8847 111.1465 107.4231 105.2756 108.7131 111.8364 110.6521 113.0769 107.2555 111.2716 128.8629 119.7866 122.416 121.1864 116.3902 120.016 124.9502 114.658 117.8455 119.2126 122.9124 127.5659 114.9285 117.4284 120.2639 119.322 120.332 123.8038 114.9432 121.2119 122.3783 117.1493 120.4637 119.539 119.7914 120.6144 119.7298 119.8559 120.401 119.098 120.503 120.3614 118.2228 121.3998 120.3465 118.7537 119.5837 121.6602 120.2673 119.5862 120.1381 120.0606 119.7502 120.1876 120.032 120.0523 119.9151 108.5848 105.9011 108.5861 110.9116 111.7366 110.8956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -158.7758 17.9385 -102.2728 81.0123 22.7143 -156.7295 154.9121 -24.5317 -91.2055 89.3507 -52.8462 66.3192 -174.5334 174.6347 -66.1998 52.9475 60.9821 -179.8525 -60.7051 47.226 168.3331 -69.6519 -68.817 52.2902 174.3052 168.3676 -70.5253 51.4897 -28.8719 -151.0584 90.2843 86.8453 -35.3412 -153.9985 -150.9887 86.8248 -31.8325 -147.5126 35.4351 100.6764 -76.376 -22.6689 160.2787 -47.2503 -167.8807 69.5408 69.3315 -51.2988 -173.8774 -169.7426 69.627 -52.9515 29.5119 -89.0774 152.6848 -86.3586 155.0521 36.8143 153.5604 34.9711 -83.2667 144.7119 -36.265 -103.6949 75.3283 19.3914 -161.5855 -0.4307 116.8505 -122.8072 120.7473 -121.9716 -1.6292 -118.4728 -1.1916 119.1508 -174.2463 13.1787 2.2254 -170.3496 177.218 -9.4751 -1.8181 171.4889 68.8757 -113.1189 -104.0518 73.9535 -171.2619 5.4317 10.7588 -172.5476 -1.128 176.4223 -177.7498 -0.1995 -176.9595 1.9693 0.0881 179.0169 -178.4878 4.1955 -1.8063 -179.123 179.017 -2.3045 2.3044 -179.0172 177.885 0.106 0.1298 -177.6492 0.0906 178.0746 -178.8037 -0.8197 0.1377 -178.8148 177.4319 -1.5206 -1.1299 178.4246 -179.801 -0.2465 -179.3728 0.0589 -1.5907 177.8411 179.2606 -0.1665 1.2546 -178.1725 1.0275 -178.7152 179.9742 0.2315 -0.5273 179.2158 179.9201 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0756170701 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:.3399,1.6519,1.088;-3.6901,.1734,-.2116;4.1429,-2.0997,1.2975;.4059,2.572,-2.1273;-1.0754,-.545,-2.5318;4.0951,-1.6511,2.6785;4.2186,-3.5118,.9641;-3.436,2.7753,-.8729;-1.5411,3.8979,-1.6686;-2.9813,3.5964,-2.0748;-2.9474,3.6143,.3288;-1.7014,4.3553,-.201;-2.7088,1.4535,-.8783;-.7407,2.6171,-1.7412;-1.4363,1.39,-1.3099;-.6985,.1245,-1.6019;.5069,-.3191,-.8238;-2.5548,-1.0696,.3423;1.032,.2657,.3284;1.1361,-1.4696,-1.3037;-2.4163,-2.2571,-.3674;-1.865,-.8796,1.5341;2.1341,-.2763,.9729;2.2357,-2.0244,-.6821;2.7307,-1.4095,.455;-1.5515,-3.2342,.0983;-.9892,-1.8543,1.9853;-.8273,-3.0283,1.2648;5.5133,-1.2718,.5023;-4.5152,2.61,-.847;-1.0454,4.6483,-2.2846;-3.0685,3.057,-3.0191;-3.5627,4.5179,-2.1563;-2.735,2.9893,1.1966;-3.7247,4.3182,.6289;-1.8637,5.4338,-.1869;-.8063,4.1703,.3913;.7312,-1.9387,-2.1888;-2.9618,-2.4,-1.2901;-2.0069,.0315,2.0988;2.5063,.1773,1.8814;2.6886,-2.9277,-1.0671;-1.434,-4.1545,-.4579;-.4349,-1.6982,2.9009;-.1371,-3.7845,1.6142;5.4332,-.198,.6539;6.424,-1.644,.9708;5.5222,-1.5062,-.5593; 0.000000 4.485113 0.000000 5.346142 8.294597 0.000000 3.344982 5.118592 6.893400 0.000000 4.464593 3.568706 6.656716 3.474654 0.000000 5.247953 8.502409 1.452852 7.385149 7.423307 0.000000 6.459359 8.803985 1.452887 7.817013 7.003589 2.533104 0.000000 4.400510 2.696639 9.269073 4.046571 4.398681 9.429878 10.074450 0.000000 4.022600 4.540107 8.779331 2.399853 4.549822 9.025259 9.747232 2.341732 0.000000 4.981446 3.961192 9.724830 3.539091 4.581733 10.010280 10.564089 1.524981 1.526413 0.000000 3.903051 3.561454 9.157553 4.285264 5.383988 9.101778 10.126030 1.544940 2.459183 2.403940 0.000000 3.624472 4.630684 8.835639 3.366230 5.462318 8.829946 9.914380 2.440571 1.545525 2.392689 1.543419 0.000000 3.633244 1.745315 8.019033 3.537230 3.065213 8.281444 8.719914 1.508672 2.821870 2.469417 2.486676 3.145475 0.000000 3.178592 4.124343 7.438494 1.210688 3.276564 7.818951 8.335250 2.836101 1.512063 2.467922 3.185727 2.513231 2.443736 0.000000 2.995586 2.786680 7.078439 2.336472 2.316768 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0.2648567 0.1033637 0.0891254 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= 792 792 792 792 792 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= 1.45D-06 NBF= 776 NBsUse= 770 1.00D-06 EigRej= 9.42D-07 NBFU= 770 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= 792 792 792 792 792 MxSgAt= 48 MxSgA2= 48. 1 -1.19736872e+00 -4.15654048e-01 -2.33878868e-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 -0.004265542 0.011287046 0.008482302 -0.011513064 0.001051822 0.000226955 0.002480232 0.005819402 -0.006064360 0.016816869 0.002090486 -0.005777875 -0.005806209 -0.008564655 -0.012364194 -0.000319788 0.004218808 0.015924999 0.000454350 -0.015198864 -0.003336097 -0.006319627 -0.001533039 -0.000230443 0.003012699 0.004690427 -0.003696257 -0.004121877 0.002361886 -0.005723170 -0.002150135 0.001545754 0.006616844 0.003528557 0.004897911 0.004302269 -0.003401708 0.000907204 -0.000007058 -0.010462166 -0.002084738 0.001915033 0.003269283 0.000934860 -0.002809085 0.003955534 0.004074937 0.007843032 -0.000474012 0.000345194 -0.003143930 -0.000088484 -0.002380638 0.000691807 0.002217557 -0.003337308 -0.000300261 0.000153105 -0.004151906 -0.004082411 -0.002604535 -0.002424515 -0.004218435 -0.000044555 0.003814056 0.004489101 0.003004066 0.003171938 0.003609083 0.001697037 -0.003927066 -0.004478988 -0.003584376 -0.000280040 0.000832926 0.000458162 -0.004409866 -0.002387415 0.002120409 0.000469770 0.004463343 0.003348018 -0.003997242 0.001719048 0.009107202 0.004054454 -0.003849618 -0.000107431 -0.000312958 0.000198938 0.001089636 -0.000949864 -0.000365534 0.000284836 -0.000805896 -0.000574665 -0.000555797 0.001234780 0.000276605 0.000319607 -0.000835396 0.000334957 -0.001050436 0.000939842 0.000057294 -0.000423318 0.001354438 -0.000279732 0.000899721 -0.000922466 0.000103952 -0.001625733 0.000688501 -0.000879691 0.000047090 0.000358196 -0.001110972 0.000345380 0.000865613 0.000118317 0.000451712 -0.000599599 0.000556364 0.001039605 -0.000948409 0.000833897 0.000321047 -0.001173260 -0.000910559 0.000867008 0.000410269 0.001147382 0.000979854 -0.001023596 0.000417048 -0.001772097 0.001204666 0.001383516 -0.000004031 -0.001278948 0.001320796 -0.001573655 -0.001651990 -0.001275060 0.016816869 0.004140589 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2407.62379026813 -2407.62379419051 -0.000003922375 -2407.62379415031 0.000000040200 -2407.62379423011 -0.000000079801 -2407.62379423334 -0.000000003235 -2407.62379423399 -0.000000000643 -2407.62379423401 -0.000000000024 -2407.62379423374 0.000000000266 -2407.62379423417 -0.000000000427 -2407.62379423396 0.000000000216 -2407.62379423 10 2.400654634580e+03 -1.260205503432e+04 4.326684184807e+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) PT146067.900S 2023-04-15T10:39:49.000 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 -0.009533 0.307495 1.162475 -0.255192 -0.128215 -0.133377 -0.123455 0.392190 0.380640 -0.901232 -0.364781 -0.428891 -0.313660 -0.684486 0.544000 -0.154059 0.536916 0.898177 -0.184873 -0.279556 -0.155511 -0.730228 -0.592938 -0.831647 0.439979 -0.496607 -0.334574 0.016008 -0.699382 0.156246 0.163153 0.156874 0.153446 0.159527 0.151709 0.156986 0.159076 0.156620 0.151402 0.161151 0.179860 0.165868 0.134919 0.131921 0.137560 0.209331 0.229456 0.209211 -0.00000 -101.57478 -89.06340 -88.88251 -19.13418 -19.12696 -19.12691 -19.11329 -10.29086 -10.27399 -10.26568 -10.24520 -10.23735 -10.22648 -10.22544 -10.22404 -10.22042 -10.21441 -10.21149 -10.20858 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2.86795 2.87495 2.87786 2.88891 2.89186 2.89933 2.90679 2.91432 2.91864 2.92598 2.93925 2.94059 2.94620 2.95130 2.96205 2.96874 2.97496 2.98640 2.99362 2.99692 3.01329 3.01619 3.03127 3.03829 3.06127 3.06461 3.08244 3.09999 3.10752 3.12218 3.14532 3.15510 3.17309 3.19611 3.20087 3.21619 3.23716 3.25620 3.26736 3.28337 3.30660 3.32608 3.35167 3.36528 3.37892 3.38858 3.39754 3.42671 3.43257 3.46454 3.51047 3.51736 3.52807 3.55404 3.56393 3.57451 3.58437 3.58583 3.62433 3.63216 3.65848 3.71294 3.71474 3.73144 3.75325 3.78163 3.80045 3.85015 3.88411 3.93949 3.98000 4.01442 4.03650 4.07012 4.08872 4.10363 4.12977 4.13747 4.14326 4.14785 4.20277 4.25801 4.28795 4.30040 4.40419 4.45451 4.81578 4.82562 5.03531 5.04407 5.09972 5.11623 5.13918 5.16216 5.17134 5.26853 5.28068 5.29601 5.78278 5.79459 8.05134 8.15396 9.93657 17.33989 17.41037 17.41236 17.54861 17.55359 17.60051 23.54986 23.61322 23.66482 23.81821 23.83188 23.86746 23.89980 23.90648 23.93748 23.94342 23.95152 23.96706 23.97232 23.97963 24.01082 24.03442 24.06246 24.06591 24.08381 24.14942 24.16621 24.17847 26.14943 26.57600 26.94670 49.87944 49.92326 50.00791 50.07356 189.23889 189.26959 215.95818 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 0.087704 0.320258 1.081563 -0.252059 -0.132774 -0.144171 -0.135520 0.464941 0.424807 -0.894196 -0.350265 -0.453733 -0.296983 -0.788901 0.467995 -0.106964 0.594315 0.895962 -0.251113 -0.327032 -0.262409 -0.662958 -0.596533 -0.863818 0.498345 -0.508898 -0.272518 -0.003803 -0.681576 0.155595 0.163504 0.157706 0.153613 0.161870 0.151783 0.157010 0.164894 0.158661 0.154213 0.161727 0.182085 0.168768 0.136200 0.133023 0.138544 0.210192 0.230978 0.209969 -0.00000 -1.13381177e+00 -4.56785295e-01 -2.10589077e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8819 -1.1610 -0.5353 3.1527 -187.5167 -187.8915 -197.5009 -6.7218 17.1375 4.2294 3.4530 3.0782 -6.5312 -6.7218 17.1375 4.2294 -175.1537 -14.6081 -7.6918 57.0374 -127.5204 47.8411 7.2940 4.7189 2.0066 -21.2098 -11452.1772 -3812.2574 -1676.2900 -352.7867 238.9828 -44.0620 142.6539 78.5152 17.6047 -2259.4162 -2246.1188 -923.6784 -71.8435 27.7425 33.5853 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -2407.6237942 6.232E-9 2.232E-6 9.3663294,1.958786,-11.3251153,-1.7679435,-5.832981,8.2369018 C01 [X(C22H19Cl1O4S2)] -0.6404514 1.0546391 -0.1268385 0.000004598 -0.000000728 0.000001786 0.000004105 0.000006219 0.000003125 -0.000002088 0.000001904 -0.000002387 -0.000006998 0.000000306 -0.000000745 -0.000000020 -0.000000810 -0.000002678 0.000000824 -0.000000077 0.000001438 0.000000562 -0.000002830 0.000000492 -0.000000230 -0.000000083 0.000003439 -0.000005044 -0.000002978 -0.000001270 0.000000227 0.000001202 -0.000000946 0.000000090 -0.000001431 -0.000003642 -0.000000566 0.000000017 -0.000001422 -0.000001126 -0.000002161 0.000000393 0.000003773 -0.000000798 0.000002912 0.000004236 -0.000001978 -0.000004360 0.000000783 0.000000718 0.000009016 -0.000001561 0.000002834 -0.000001182 -0.000000290 -0.000004207 -0.000003993 -0.000002272 -0.000000133 -0.000006337 0.000002162 -0.000002638 0.000001913 -0.000000372 0.000000060 0.000003441 -0.000003255 0.000000626 0.000001214 0.000004718 0.000000236 0.000000528 0.000001147 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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:.2544,1.6567,1.1718;-3.6942,.1705,-.157;4.1556,-2.0635,1.3692;.3888,2.6237,-2.1671;-1.0615,-.5549,-2.5449;4.0586,-1.6538,2.7748;4.2512,-3.4784,.9939;-3.4555,2.7885,-.8355;-1.5844,3.9252,-1.7067;-3.0462,3.6144,-2.0647;-2.9255,3.6469,.3536;-1.6961,4.4005,-.2269;-2.7191,1.4598,-.8664;-.7705,2.642,-1.7825;-1.4515,1.4037,-1.3415;-.6916,.1384,-1.6178;.5261,-.2777,-.8255;-2.5578,-1.1373,.3262;1.0054,.2871,.368;1.2028,-1.402,-1.3268;-2.4283,-2.2843,-.4612;-1.8584,-1.0257,1.531;2.1066,-.2509,1.0299;2.301,-1.9527,-.6874;2.7386,-1.3629,.4939;-1.5679,-3.301,-.0565;-.9917,-2.043,1.9235;-.8417,-3.1778,1.1283;5.5653,-1.1997,.6371;-4.5317,2.617,-.7672;-1.1003,4.6612,-2.3485;-3.1593,3.066,-3.0022;-3.635,4.5347,-2.1246;-2.6739,3.0231,1.2127;-3.7015,4.3461,.6732;-1.866,5.4796,-.2173;-.7777,4.2127,.3297;.8199,-1.8433,-2.2375;-2.9629,-2.3555,-1.3996;-1.9766,-.1408,2.1426;2.4431,.1701,1.9682;2.7918,-2.838,-1.0713;-1.4523,-4.1825,-.6764;-.4299,-1.9452,2.845;-.1572,-3.9622,1.4295;5.4556,-.1331,.8273;6.4501,-1.5951,1.1366;5.5908,-1.4187,-.4294; Gaussian 16 GINC-FUENLABRADA APULGAR Optimization benzobicyclon CONF6 gas 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 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:.2544,1.6567,1.1718;-3.6942,.1705,-.157;4.1556,-2.0635,1.3692;.3888,2.6237,-2.1671;-1.0615,-.5549,-2.5449;4.0586,-1.6538,2.7748;4.2512,-3.4784,.9939;-3.4555,2.7885,-.8355;-1.5844,3.9252,-1.7067;-3.0462,3.6144,-2.0647;-2.9255,3.6469,.3536;-1.6961,4.4005,-.2269;-2.7191,1.4598,-.8664;-.7705,2.642,-1.7825;-1.4515,1.4037,-1.3415;-.6916,.1384,-1.6178;.5261,-.2777,-.8255;-2.5578,-1.1373,.3262;1.0054,.2871,.368;1.2028,-1.402,-1.3268;-2.4283,-2.2843,-.4612;-1.8584,-1.0257,1.531;2.1066,-.2509,1.0299;2.301,-1.9527,-.6874;2.7386,-1.3629,.4939;-1.5679,-3.301,-.0565;-.9917,-2.043,1.9235;-.8417,-3.1778,1.1283;5.5653,-1.1997,.6371;-4.5317,2.617,-.7672;-1.1003,4.6612,-2.3485;-3.1593,3.066,-3.0022;-3.635,4.5347,-2.1246;-2.6739,3.0231,1.2127;-3.7015,4.3461,.6732;-1.866,5.4796,-.2173;-.7777,4.2127,.3297;.8199,-1.8433,-2.2375;-2.9629,-2.3555,-1.3996;-1.9766,-.1408,2.1426;2.4431,.1701,1.9682;2.7918,-2.838,-1.0713;-1.4523,-4.1825,-.6764;-.4299,-1.9452,2.845;-.1572,-3.9622,1.4295;5.4556,-.1331,.8273;6.4501,-1.5951,1.1366;5.5908,-1.4187,-.4294; Optimization benzobicyclon CONF6 gas 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/gas/CONF6/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 1.7567 1.7653 1.7987 1.4673 1.467 1.8069 1.8081 1.2215 1.2153 1.5364 1.5594 1.5194 1.0919 1.5367 1.5583 1.5215 1.09 1.092 1.0942 1.5545 1.091 1.0924 1.0924 1.0902 1.3549 1.4804 1.5016 1.5113 1.4048 1.4047 1.3973 1.3976 1.3929 1.385 1.082 1.3921 1.0823 1.3929 1.0822 1.3868 1.082 1.391 1.0826 1.3951 1.0838 1.3937 1.0837 1.0838 1.089 1.0903 1.089 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 48 106.8605 121.2449 107.692 107.8184 107.5266 107.844 103.301 102.9231 108.9442 113.3908 109.3987 111.953 109.9726 102.398 109.0685 114.9612 110.0547 112.6467 107.6072 100.1248 112.9153 110.6458 113.5787 110.7619 108.6421 104.5314 111.3534 109.5068 112.8847 111.1465 107.4231 105.2756 108.7131 111.8364 110.6521 113.0769 107.2555 111.2716 128.8629 119.7866 122.416 121.1864 116.3902 120.016 124.9502 114.658 117.8455 119.2126 122.9124 127.5659 114.9285 117.4284 120.2639 119.322 120.332 123.8038 114.9432 121.2119 122.3783 117.1493 120.4637 119.539 119.7914 120.6144 119.7298 119.8559 120.401 119.098 120.503 120.3614 118.2228 121.3998 120.3465 118.7537 119.5837 121.6602 120.2673 119.5862 120.1381 120.0606 119.7502 120.1876 120.032 120.0523 119.9151 108.5848 105.9011 108.5861 110.9116 111.7366 110.8956 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -158.7758 17.9385 -102.2728 81.0123 22.7143 -156.7295 154.9121 -24.5317 -91.2055 89.3507 -52.8462 66.3192 -174.5334 174.6347 -66.1998 52.9475 60.9821 -179.8525 -60.7051 47.226 168.3331 -69.6519 -68.817 52.2902 174.3052 168.3676 -70.5253 51.4897 -28.8719 -151.0584 90.2843 86.8453 -35.3412 -153.9985 -150.9887 86.8248 -31.8325 -147.5126 35.4351 100.6764 -76.376 -22.6689 160.2787 -47.2503 -167.8807 69.5408 69.3315 -51.2988 -173.8774 -169.7426 69.627 -52.9515 29.5119 -89.0774 152.6848 -86.3586 155.0521 36.8143 153.5604 34.9711 -83.2667 144.7119 -36.265 -103.6949 75.3283 19.3914 -161.5855 -0.4307 116.8505 -122.8072 120.7473 -121.9716 -1.6292 -118.4728 -1.1916 119.1508 -174.2463 13.1787 2.2254 -170.3496 177.218 -9.4751 -1.8181 171.4889 68.8757 -113.1189 -104.0518 73.9535 -171.2619 5.4317 10.7588 -172.5476 -1.128 176.4223 -177.7498 -0.1995 -176.9595 1.9693 0.0881 179.0169 -178.4878 4.1955 -1.8063 -179.123 179.017 -2.3045 2.3044 -179.0172 177.885 0.106 0.1298 -177.6492 0.0906 178.0746 -178.8037 -0.8197 0.1377 -178.8148 177.4319 -1.5206 -1.1299 178.4246 -179.801 -0.2465 -179.3728 0.0589 -1.5907 177.8411 179.2606 -0.1665 1.2546 -178.1725 1.0275 -178.7152 179.9742 0.2315 -0.5273 179.2158 179.9201 -0.3368 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00172 0.00214 0.00215 0.00393 0.00658 0.00950 0.01052 0.01217 0.01301 0.01484 0.01675 0.01698 0.01743 0.01818 0.01853 0.01904 0.02003 0.02109 0.02209 0.02312 0.02455 0.02504 0.02530 0.02588 0.02615 0.02817 0.02865 0.02908 0.03033 0.03228 0.03433 0.03880 0.03949 0.04002 0.04029 0.04131 0.04136 0.04152 0.04277 0.04299 0.04748 0.05129 0.05745 0.06036 0.06109 0.06633 0.06881 0.06992 0.08086 0.08104 0.08958 0.09023 0.09297 0.11007 0.11440 0.11521 0.11570 0.11811 0.11850 0.12189 0.12274 0.12369 0.12393 0.12587 0.12775 0.13781 0.14881 0.15517 0.15913 0.16275 0.16807 0.17346 0.17529 0.17700 0.18357 0.18910 0.19059 0.19395 0.19467 0.19734 0.19890 0.20009 0.20424 0.20732 0.21035 0.21168 0.21329 0.21576 0.23009 0.23252 0.23413 0.24193 0.24591 0.25265 0.25395 0.27059 0.27629 0.27919 0.29214 0.30108 0.30947 0.32912 0.32936 0.33233 0.33421 0.33807 0.33920 0.34015 0.34109 0.34345 0.34472 0.34616 0.34944 0.35548 0.35593 0.35811 0.36062 0.36125 0.36195 0.36296 0.36905 0.41020 0.41148 0.41496 0.44133 0.45833 0.45907 0.46167 0.46633 0.47695 0.50446 0.50645 0.56378 0.57094 0.77789 0.79098 0.82075 1.30525 Angle between quadratic step and forces= 74.21 degrees. 1 2 0.00022664 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 3.31966 3.33587 3.39904 2.77278 2.77215 3.41458 3.41680 2.30831 2.29656 2.90332 2.94677 2.87134 2.06346 2.90402 2.94468 2.87518 2.05973 2.06353 2.06766 2.93749 2.06178 2.06429 2.06428 2.06027 2.56033 2.79763 2.83755 2.85591 2.65460 2.65443 2.64045 2.64103 2.63213 2.61720 2.04470 2.63070 2.04533 2.63214 2.04501 2.62071 2.04477 2.62859 2.04582 2.63635 2.04805 2.63370 2.04789 2.04817 2.05795 2.06042 2.05794 1.86507 2.11612 1.87958 1.88179 1.87669 1.88223 1.80294 1.79635 1.90144 1.97904 1.90937 1.95395 1.91938 1.78718 1.90360 2.00645 1.92082 1.96606 1.87810 1.74751 1.97074 1.93113 1.98232 1.93316 1.89616 1.82442 1.94348 1.91125 1.97021 1.93987 1.87489 1.83741 1.89740 1.95191 1.93124 1.97356 1.87196 1.94206 2.24908 2.09067 2.13656 2.11510 2.03139 2.09467 2.18079 2.00116 2.05679 2.08065 2.14523 2.22644 2.00588 2.04951 2.09900 2.08256 2.10019 2.16078 2.00614 2.11555 2.13590 2.04464 2.10249 2.08635 2.09076 2.10512 2.08968 2.09188 2.10139 2.07865 2.10317 2.10070 2.06338 2.11883 2.10044 2.07264 2.08713 2.12337 2.09906 2.08717 2.09681 2.09545 2.09004 2.09767 2.09495 2.09531 2.09291 1.89516 1.84832 1.89519 1.93577 1.95017 1.93549 -2.77116 0.31309 -1.78500 1.41393 0.39644 -2.73545 2.70373 -0.42816 -1.59184 1.55946 -0.92234 1.15749 -3.04618 3.04795 -1.15540 0.92411 1.06434 -3.13902 -1.05950 0.82425 2.93797 -1.21565 -1.20108 0.91264 3.04220 2.93857 -1.23090 0.89866 -0.50391 -2.63647 1.57576 1.51574 -0.61682 -2.68778 -2.63525 1.51538 -0.55558 -2.57458 0.61846 1.75713 -1.33301 -0.39565 2.79739 -0.82467 -2.93007 1.21372 1.21006 -0.89533 -3.03473 -2.96257 1.21522 -0.92418 0.51508 -1.55469 2.66485 -1.50724 2.70617 0.64253 2.68013 0.61036 -1.45328 2.52570 -0.63294 -1.80982 1.31473 0.33844 -2.82020 -0.00752 2.03943 -2.14339 2.10744 -2.12881 -0.02843 -2.06774 -0.02080 2.07957 -3.04117 0.23001 0.03884 -2.97316 3.09304 -0.16537 -0.03173 2.99305 1.20211 -1.97430 -1.81605 1.29073 -2.98908 0.09480 0.18778 -3.01152 -0.01969 3.07915 -3.10232 -0.00348 -3.08853 0.03437 0.00154 3.12443 -3.11520 0.07323 -0.03153 -3.12629 3.12444 -0.04022 0.04022 -3.12444 3.10468 0.00185 0.00226 -3.10056 0.00158 3.10799 -3.12071 -0.01431 0.00240 -3.12091 3.09677 -0.02654 -0.01972 3.11410 -3.13812 -0.00430 -3.13065 0.00103 -0.02776 3.10391 3.12869 -0.00291 0.02190 -3.10970 0.01793 -3.11917 3.14114 0.00404 -0.00920 3.12791 3.14020 -0.00588 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 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-0.00003 0.00004 0.00002 0.00003 0.00001 -0.00005 -0.00002 -0.00003 -0.00000 -0.00000 -0.00004 -0.00000 -0.00004 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00003 0.00001 -0.00001 -0.00009 0.00001 -0.00011 -0.00001 0.00010 0.00000 0.00014 0.00004 0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00000 3.31965 3.33584 3.39903 2.77278 2.77215 3.41458 3.41682 2.30830 2.29657 2.90332 2.94675 2.87135 2.06346 2.90401 2.94469 2.87518 2.05973 2.06353 2.06766 2.93748 2.06179 2.06429 2.06428 2.06027 2.56033 2.79762 2.83754 2.85589 2.65459 2.65444 2.64044 2.64103 2.63213 2.61719 2.04470 2.63069 2.04533 2.63215 2.04501 2.62069 2.04477 2.62859 2.04582 2.63634 2.04805 2.63369 2.04789 2.04817 2.05795 2.06042 2.05793 1.86509 2.11611 1.87959 1.88180 1.87671 1.88224 1.80290 1.79634 1.90143 1.97904 1.90938 1.95396 1.91938 1.78720 1.90361 2.00645 1.92080 1.96606 1.87810 1.74750 1.97074 1.93114 1.98232 1.93316 1.89617 1.82442 1.94349 1.91125 1.97021 1.93986 1.87488 1.83740 1.89742 1.95191 1.93126 1.97355 1.87195 1.94201 2.24912 2.09068 2.13656 2.11511 2.03139 2.09466 2.18080 2.00116 2.05678 2.08065 2.14524 2.22645 2.00587 2.04951 2.09902 2.08253 2.10019 2.16080 2.00611 2.11555 2.13590 2.04463 2.10250 2.08635 2.09076 2.10512 2.08968 2.09188 2.10140 2.07864 2.10319 2.10070 2.06337 2.11883 2.10044 2.07264 2.08711 2.12339 2.09906 2.08717 2.09680 2.09545 2.09004 2.09767 2.09496 2.09531 2.09291 1.89515 1.84833 1.89517 1.93578 1.95018 1.93550 -2.77135 0.31289 -1.78495 1.41397 0.39626 -2.73572 2.70356 -0.42843 -1.59201 1.55919 -0.92237 1.15747 -3.04620 3.04792 -1.15543 0.92409 1.06431 -3.13904 -1.05952 0.82427 2.93798 -1.21564 -1.20107 0.91264 3.04221 2.93859 -1.23088 0.89869 -0.50396 -2.63653 1.57569 1.51568 -0.61689 -2.68785 -2.63530 1.51531 -0.55565 -2.57458 0.61846 1.75714 -1.33301 -0.39566 2.79738 -0.82465 -2.93005 1.21374 1.21007 -0.89532 -3.03472 -2.96256 1.21523 -0.92417 0.51503 -1.55477 2.66478 -1.50730 2.70609 0.64245 2.68009 0.61030 -1.45334 2.52565 -0.63297 -1.80985 1.31471 0.33840 -2.82022 -0.00745 2.03952 -2.14330 2.10752 -2.12869 -0.02833 -2.06767 -0.02069 2.07967 -3.04119 0.23002 0.03882 -2.97316 3.09308 -0.16534 -0.03170 2.99305 1.20221 -1.97423 -1.81592 1.29083 -2.98922 0.09466 0.18767 -3.01163 -0.01964 3.07918 -3.10227 -0.00345 -3.08854 0.03436 0.00152 3.12442 -3.11524 0.07318 -0.03155 -3.12632 3.12448 -0.04021 0.04025 -3.12443 3.10463 0.00183 0.00223 -3.10057 0.00158 3.10795 -3.12071 -0.01435 0.00241 -3.12090 3.09678 -0.02653 -0.01973 3.11406 -3.13811 -0.00431 -3.13073 0.00104 -0.02787 3.10390 3.12879 -0.00290 0.02204 -3.10965 0.01794 -3.11915 3.14116 0.00406 -0.00921 3.12789 3.14021 -0.00587 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.001146 0.000227 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.763789e-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 1.7567 1.7653 1.7987 1.4673 1.467 1.8069 1.8081 1.2215 1.2153 1.5364 1.5594 1.5194 1.0919 1.5367 1.5583 1.5215 1.09 1.092 1.0942 1.5545 1.091 1.0924 1.0924 1.0902 1.3549 1.4804 1.5016 1.5113 1.4048 1.4047 1.3973 1.3976 1.3929 1.385 1.082 1.3921 1.0823 1.3929 1.0822 1.3868 1.082 1.391 1.0826 1.3951 1.0838 1.3937 1.0837 1.0838 1.089 1.0903 1.089 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 48 106.8605 121.2449 107.692 107.8184 107.5266 107.844 103.301 102.9231 108.9442 113.3908 109.3987 111.953 109.9726 102.398 109.0685 114.9612 110.0547 112.6467 107.6072 100.1248 112.9153 110.6458 113.5787 110.7619 108.6421 104.5314 111.3534 109.5068 112.8847 111.1465 107.4231 105.2756 108.7131 111.8364 110.6521 113.0769 107.2555 111.2716 128.8629 119.7866 122.416 121.1864 116.3902 120.016 124.9502 114.658 117.8455 119.2126 122.9124 127.5659 114.9285 117.4284 120.2639 119.322 120.332 123.8038 114.9432 121.2119 122.3783 117.1493 120.4637 119.539 119.7914 120.6144 119.7298 119.8559 120.401 119.098 120.503 120.3614 118.2228 121.3998 120.3465 118.7537 119.5837 121.6602 120.2673 119.5862 120.1381 120.0606 119.7502 120.1876 120.032 120.0523 119.9151 108.5848 105.9011 108.5861 110.9116 111.7366 110.8956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -158.7758 17.9385 -102.2728 81.0123 22.7143 -156.7295 154.9121 -24.5317 -91.2055 89.3507 -52.8462 66.3192 -174.5334 174.6347 -66.1998 52.9475 60.9821 -179.8525 -60.7051 47.226 168.3331 -69.6519 -68.817 52.2902 174.3052 168.3676 -70.5253 51.4897 -28.8719 -151.0584 90.2843 86.8453 -35.3412 -153.9985 -150.9887 86.8248 -31.8325 -147.5126 35.4351 100.6764 -76.376 -22.6689 160.2787 -47.2503 -167.8807 69.5408 69.3315 -51.2988 -173.8774 -169.7426 69.627 -52.9515 29.5119 -89.0774 152.6848 -86.3586 155.0521 36.8143 153.5604 34.9711 -83.2667 144.7119 -36.265 -103.6949 75.3283 19.3914 -161.5855 -0.4307 116.8505 -122.8072 120.7473 -121.9716 -1.6292 -118.4728 -1.1916 119.1508 -174.2463 13.1787 2.2254 -170.3496 177.218 -9.4751 -1.8181 171.4889 68.8757 -113.1189 -104.0518 73.9535 -171.2619 5.4317 10.7588 -172.5476 -1.128 176.4223 -177.7498 -0.1995 -176.9595 1.9693 0.0881 179.0169 -178.4878 4.1955 -1.8063 -179.123 179.017 -2.3045 2.3044 -179.0172 177.885 0.106 0.1298 -177.6492 0.0906 178.0746 -178.8037 -0.8197 0.1377 -178.8148 177.4319 -1.5206 -1.1299 178.4246 -179.801 -0.2465 -179.3728 0.0589 -1.5907 177.8411 179.2606 -0.1665 1.2546 -178.1725 1.0275 -178.7152 179.9742 0.2315 -0.5273 179.2158 179.9201 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3467.1671338287 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 -0.0747131255 0.000000 4.423296 0.000000 5.394298 8.302975 0.000000 3.478697 5.169991 6.975979 0.000000 4.520670 3.627533 6.694346 3.514194 0.000000 5.291572 8.486980 1.467292 7.495757 7.464696 0.000000 6.509658 8.818645 1.466957 7.883292 7.021043 2.556923 0.000000 4.367352 2.714972 9.291522 4.071740 4.453292 9.446168 10.100253 0.000000 4.100438 4.577129 8.847299 2.408218 4.587739 9.113357 9.806248 2.356290 0.000000 5.020103 3.989838 9.792673 3.576492 4.642463 10.082277 10.626165 1.536369 1.536742 0.000000 3.839521 3.596735 9.153250 4.287780 5.434191 9.095960 10.133354 1.559365 2.474031 2.421495 0.000000 3.645529 4.678662 8.864252 3.356814 5.507441 8.875947 9.946851 2.462586 1.558260 2.412057 1.554450 0.000000 3.610391 1.765267 8.042002 3.564469 3.102248 8.300012 8.742569 1.519449 2.841100 2.486945 2.512823 3.178568 0.000000 3.278616 4.159149 7.506116 1.221506 3.299422 7.908406 8.389629 2.850951 1.521478 2.490821 3.196381 2.523705 2.456450 0.000000 3.048127 2.820148 7.128109 2.357248 2.331597 7.526879 7.861999 2.487923 2.551265 2.820092 3.174544 3.206719 1.354869 1.480441 0.000000 3.313935 3.339174 6.104666 2.765054 1.215289 6.713561 6.658442 3.908197 3.891613 4.222056 4.602785 4.594459 2.534021 2.510231 1.501565 0.000000 2.793763 4.296373 4.602054 3.199517 2.356619 5.228181 5.237461 5.025499 4.784961 5.426391 5.357844 5.213734 3.681362 3.334964 2.646646 1.511282 0.000000 4.053346 1.798694 6.856776 5.389237 3.289576 7.073790 7.231115 4.191354 5.541593 5.341639 4.798344 5.631690 2.862401 4.682366 3.234500 2.981496 3.402349 0.000000 1.756689 4.730283 4.056002 3.502427 3.669652 4.345227 5.010560 5.254140 4.924267 5.779715 5.171137 4.957145 4.095314 3.650295 3.194734 2.616475 1.404752 3.837590 0.000000 4.061755 5.274572 4.052775 4.192268 2.707100 5.004157 4.357749 6.285032 6.024315 6.615331 6.734781 6.578976 4.876795 4.522791 3.862342 2.458975 1.404664 4.116329 2.400892 0.000000 5.039315 2.778657 6.837189 5.910517 3.033256 7.276597 6.939690 5.189255 6.389140 6.143834 6.007446 6.728857 3.777147 5.363087 3.915402 3.197393 3.589953 1.397267 4.369218 3.835663 0.000000 3.433346 2.765975 6.105032 5.660720 4.179691 6.078805 6.605414 4.764383 5.921953 5.989159 4.935354 5.706190 3.558977 5.061154 3.784075 3.554131 3.434932 1.397573 3.358166 4.204667 2.424440 0.000000 2.662661 5.935968 2.756647 4.629779 4.786292 2.970337 3.875254 6.607213 6.209111 7.146226 6.400945 6.138125 5.459892 4.955435 4.584973 3.872010 2.437469 4.799761 1.392861 2.774142 5.188817 4.070972 0.000000 4.546761 6.382095 2.771553 5.175887 4.087844 3.894244 2.992982 7.459135 7.119408 7.841056 7.730141 7.520184 6.072791 5.634264 5.076910 3.767563 2.444333 5.029887 2.794473 1.384964 4.746272 4.804266 2.425521 0.000000 3.968470 6.644936 1.806919 5.338138 4.932318 2.651291 2.648285 7.574208 7.176068 8.048840 7.563020 7.307807 6.293226 5.790963 5.346046 4.298837 2.795248 5.303794 2.396261 2.382232 5.334568 4.724525 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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:-.3711,-1.3257,-1.474;-2.9482,2.112,-.4221;4.8501,-.7337,-.2546;-1.6574,-2.4938,1.5397;-1.0763,.8581,2.4209;4.8946,-.8624,-1.7155;5.6365,.2891,.4435;-4.4237,-.1652,-.3322;-3.8267,-2.2809,.516;-4.8834,-1.1842,.7217;-4.1987,-1.049,-1.597;-3.8124,-2.4453,-1.0335;-3.0984,.4346,.1067;-2.4779,-1.7685,.9988;-2.1943,-.3354,.759;-.9485,.1763,1.4231;.4407,-.1565,.93;-1.1924,2.5027,-.4257;.7944,-.7773,-.2795;1.4844,.2726,1.7665;-.6359,3.2535,.613;-.4055,2.1073,-1.5109;2.129,-.9559,-.6359;2.8183,.1037,1.4342;3.122,-.5128,.2248;.7184,3.574,.579;.9509,2.4233,-1.5321;1.5145,3.1513,-.4858;5.2766,-2.3409,.4556;-5.1508,.6291,-.5133;-4.0287,-3.2176,1.0355;-4.8954,-.7735,1.7334;-5.8834,-1.5598,.4848;-3.4302,-.6259,-2.2458;-5.1237,-1.0998,-2.1758;-4.5576,-3.1933,-1.3135;-2.8467,-2.7997,-1.3948;1.207,.7648,2.6892;-1.2498,3.5429,1.4561;-.8482,1.5395,-2.3189;2.3886,-1.4013,-1.5872;3.61,.468,2.0764;1.155,4.1399,1.3937;1.5667,2.0948,-2.3611;2.5728,3.3849,-.4985;4.631,-3.0982,.0132;6.3198,-2.5166,.1919;5.1528,-2.2868,1.5362; 0.2648567 0.1033637 0.0891254 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= 1.45D-06 NBF= 776 NBsUse= 770 1.00D-06 EigRej= 9.42D-07 NBFU= 770 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= 792 792 792 792 792 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -2407.62379423391 -2407.62379423369 0.000000000224 -2407.62379423 2 2.400654634327e+03 -1.260205503551e+04 4.326684186242e+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 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. 14844 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= 770000000 NMat= 144 IRICut= 360 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 75.88% of shell-pairs survive, threshold= 0.20 IRatSp=76. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 7.59D-14 1.00D-09 XBig12= 4.15D+02 9.35D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 7.59D-14 1.00D-09 XBig12= 1.37D+02 2.10D+00. 144 vectors produced by pass 2 Test12= 7.59D-14 1.00D-09 XBig12= 1.67D+00 1.59D-01. 144 vectors produced by pass 3 Test12= 7.59D-14 1.00D-09 XBig12= 7.93D-03 8.39D-03. 144 vectors produced by pass 4 Test12= 7.59D-14 1.00D-09 XBig12= 2.53D-05 3.11D-04. 142 vectors produced by pass 5 Test12= 7.59D-14 1.00D-09 XBig12= 4.68D-08 1.24D-05. 71 vectors produced by pass 6 Test12= 7.59D-14 1.00D-09 XBig12= 6.86D-11 4.90D-07. 8 vectors produced by pass 7 Test12= 7.59D-14 1.00D-09 XBig12= 9.72D-14 2.25D-08. 2 vectors produced by pass 8 Test12= 7.59D-14 1.00D-09 XBig12= 1.02D-16 1.24D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 943 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 308.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 386.650 10.749 285.441 8.268 11.387 254.633 562.091 1.489 464.118 18.742 42.248 495.334 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT89293S 2023-04-15T13:46:31.000 -101.57478 -89.06340 -88.88251 -19.13418 -19.12696 -19.12691 -19.11329 -10.29086 -10.27399 -10.26568 -10.24520 -10.23735 -10.22648 -10.22544 -10.22404 -10.22042 -10.21441 -10.21149 -10.20858 -10.19944 -10.19856 -10.19822 -10.19623 -10.19444 -10.19421 -10.19262 -10.18950 -10.18901 -10.18730 -9.49019 -8.12768 -7.96834 -7.25478 -7.24500 -7.24443 -6.09013 -6.08945 -6.08890 -5.93220 -5.92786 -5.92284 -1.12248 -1.07194 -1.04676 -1.01875 -0.92625 -0.89957 -0.88474 -0.87324 -0.83296 -0.81614 -0.79228 -0.78447 -0.77191 -0.77099 -0.76402 -0.73496 -0.72569 -0.69650 -0.65549 -0.64273 -0.63000 -0.62900 -0.61501 -0.60352 -0.58925 -0.57633 -0.55550 -0.53993 -0.53384 -0.51670 -0.51493 -0.49896 -0.49213 -0.48808 -0.48285 -0.47957 -0.47921 -0.47368 -0.46695 -0.46183 -0.45969 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2.39513 2.40836 2.41592 2.42457 2.44011 2.44804 2.45481 2.46581 2.48888 2.49101 2.49352 2.50232 2.50944 2.51994 2.52750 2.53328 2.54730 2.56845 2.57448 2.58785 2.60454 2.61118 2.61836 2.62275 2.62668 2.64874 2.66657 2.68157 2.69635 2.70098 2.72121 2.73434 2.73917 2.74738 2.75322 2.76398 2.76424 2.77077 2.78134 2.78480 2.79592 2.79987 2.80791 2.80887 2.82573 2.82851 2.83473 2.83545 2.83758 2.84224 2.84571 2.85164 2.85410 2.86795 2.87495 2.87786 2.88891 2.89186 2.89933 2.90679 2.91432 2.91864 2.92598 2.93925 2.94059 2.94620 2.95130 2.96205 2.96874 2.97496 2.98640 2.99362 2.99692 3.01329 3.01619 3.03127 3.03829 3.06127 3.06461 3.08244 3.09999 3.10752 3.12218 3.14532 3.15510 3.17309 3.19611 3.20087 3.21619 3.23716 3.25620 3.26736 3.28337 3.30660 3.32608 3.35167 3.36528 3.37892 3.38858 3.39754 3.42671 3.43257 3.46454 3.51047 3.51736 3.52807 3.55404 3.56393 3.57451 3.58437 3.58583 3.62433 3.63216 3.65848 3.71294 3.71474 3.73144 3.75325 3.78163 3.80045 3.85015 3.88411 3.93949 3.98000 4.01442 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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 0.087704 0.320258 1.081563 -0.252059 -0.132774 -0.144171 -0.135520 0.464941 0.424807 -0.894196 -0.350265 -0.453733 -0.296983 -0.788901 0.467995 -0.106964 0.594315 0.895962 -0.251113 -0.327032 -0.262409 -0.662958 -0.596533 -0.863819 0.498345 -0.508897 -0.272518 -0.003803 -0.681576 0.155595 0.163504 0.157706 0.153613 0.161870 0.151783 0.157010 0.164894 0.158661 0.154213 0.161727 0.182085 0.168768 0.136200 0.133023 0.138544 0.210192 0.230978 0.209969 -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 0.087704 0.320258 1.081563 -0.252059 -0.132774 -0.144171 -0.135520 0.620535 0.588312 -0.582877 -0.036611 -0.131829 -0.296983 -0.788901 0.467995 -0.106964 0.594315 0.895962 -0.251113 -0.168371 -0.108196 -0.501231 -0.414448 -0.695051 0.498345 -0.372698 -0.139496 0.134741 -0.030436 0.00000 -1.13381170e+00 -4.56785472e-01 -2.10589000e-01 3.86649816e+02 1.07488939e+01 2.85441469e+02 8.26763272e+00 1.13868454e+01 2.54632914e+02 -2.0372 -0.0020 0.0006 0.0013 3.2869 5.0340 17.3149 24.8280 27.4703 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 17.2996 24.8224 27.4695 48.4759 61.3526 64.8313 78.7410 91.5985 108.8776 111.1992 122.9025 133.0617 139.5090 156.1245 187.5859 192.2679 210.3458 217.6847 227.8814 247.8715 268.9620 280.9999 290.3098 297.2121 308.2582 327.9695 362.7779 417.0271 419.8976 425.9584 429.4667 436.5983 445.7298 466.7740 481.9517 494.6230 517.3326 524.4431 546.7897 571.1401 589.1730 628.0165 628.4905 669.2746 672.8021 700.6242 702.0464 711.8476 720.5262 745.3141 747.7561 764.9880 797.6728 805.2633 817.3311 854.5270 857.5245 880.1582 890.5074 893.5798 901.6269 914.7019 940.7037 952.3271 966.4266 971.1860 975.5953 988.0578 992.7455 1007.1830 1012.9523 1017.4669 1019.3569 1042.6309 1043.6091 1067.5866 1084.2344 1087.1930 1100.0003 1101.4624 1103.3740 1133.5019 1161.4378 1168.9010 1184.9764 1193.9053 1201.2559 1211.1384 1215.7087 1241.6734 1245.8433 1275.9877 1290.4079 1298.0842 1306.3594 1315.6023 1325.6845 1329.7040 1333.6167 1341.7646 1348.4187 1352.0568 1370.5340 1405.8556 1448.4578 1450.2064 1470.8067 1491.6310 1492.9406 1499.1270 1507.8388 1517.0240 1589.8132 1605.0923 1614.7202 1621.9845 1623.6148 1708.3235 1728.7821 3038.4436 3046.8382 3054.0292 3057.2119 3071.0393 3090.2875 3092.8469 3099.9069 3110.5119 3156.7224 3166.1792 3168.4115 3178.1514 3189.4341 3195.4053 3200.6241 3203.0250 3204.9597 3209.2260 7.9157 5.8234 5.5674 6.8988 5.1662 5.5946 5.7433 8.2064 4.6436 4.5768 7.2994 5.0209 7.0283 6.9362 1.7434 1.9715 5.0822 4.0964 2.5271 6.4021 8.5316 6.3666 6.2720 6.1713 6.0036 4.7455 7.1278 3.0643 4.9077 4.9665 6.8777 5.5170 3.9686 4.5941 6.1690 5.4303 5.3811 4.3402 6.8965 6.0320 6.9621 6.2149 6.1263 6.6880 4.7855 5.4800 2.4807 4.6235 5.8414 4.6521 4.5070 1.7867 1.4847 5.1756 5.4245 1.3575 1.5120 3.4543 4.0491 2.7718 2.8866 1.3929 1.3738 2.6521 2.3938 1.3392 1.5274 1.9346 1.3874 1.3821 1.4653 3.4306 3.4965 2.7363 3.2111 3.2246 2.5067 3.2465 2.5731 2.4246 1.6821 3.3174 1.6088 1.4013 1.6315 1.1285 1.4498 1.1442 1.4019 1.9199 1.5416 4.3568 2.0104 2.0073 1.3473 4.0132 8.4839 1.5524 1.4894 1.2072 1.4994 1.7802 1.5375 2.9246 1.0491 1.0499 2.0967 1.0878 2.2168 1.1001 2.0182 1.1042 7.8572 8.9475 5.3722 5.3705 5.9368 12.0594 12.5540 1.0626 1.0650 1.0278 1.0656 1.0836 1.1021 1.1037 1.0876 1.1029 1.1064 1.1085 1.0864 1.0896 1.0940 1.0888 1.0938 1.0964 1.0919 1.0944 0.0014 0.0021 0.0025 0.0096 0.0115 0.0139 0.0210 0.0406 0.0324 0.0333 0.0650 0.0524 0.0806 0.0996 0.0361 0.0429 0.1325 0.1144 0.0773 0.2318 0.3636 0.2962 0.3114 0.3212 0.3361 0.3007 0.5527 0.3140 0.5098 0.5309 0.7474 0.6196 0.4645 0.5897 0.8442 0.7827 0.8485 0.7033 1.2148 1.1593 1.4239 1.4442 1.4258 1.7650 1.2763 1.5849 0.7204 1.3804 1.7868 1.5226 1.4848 0.6160 0.5566 1.9774 2.1350 0.5841 0.6551 1.5767 1.8918 1.3040 1.3826 0.6867 0.7163 1.4171 1.3173 0.7442 0.8566 1.1128 0.8056 0.8261 0.8858 2.0925 2.1406 1.7526 2.0605 2.1654 1.7362 2.2609 1.8344 1.7331 1.2065 2.5113 1.2787 1.1281 1.3497 0.9478 1.2326 0.9889 1.2207 1.7440 1.4098 4.1794 1.9723 1.9929 1.3547 4.0925 8.7847 1.6172 1.5607 1.2805 1.6063 1.9173 1.7016 3.4056 1.2969 1.3010 2.6724 1.4260 2.9111 1.4566 2.7035 1.4971 11.7006 13.5816 8.2527 8.3244 9.2208 20.7356 22.1061 5.7797 5.8248 5.6481 5.8682 6.0211 6.2012 6.2203 6.1579 6.2870 6.4957 6.5473 6.4258 6.4842 6.5569 6.5501 6.6015 6.6271 6.6083 6.6407 1.5705 0.7544 3.8679 0.4351 0.7305 4.2896 1.8076 1.5568 1.2997 0.8460 1.4845 4.2305 1.9046 0.2777 0.5177 0.6983 0.4490 4.0098 0.6859 3.7144 0.5733 0.8485 1.8871 0.3492 2.8956 0.8755 2.1777 0.8723 6.4808 15.8857 5.3004 7.7484 6.9322 23.5798 16.3182 11.2437 50.3112 19.2885 7.5885 7.7805 11.2542 0.8841 1.5806 24.2933 6.0620 13.5218 27.1637 19.4604 99.0742 18.3365 11.6691 31.3263 12.3357 10.6749 25.1245 0.5835 4.4539 35.1588 20.0980 17.2040 14.0510 6.2499 3.5480 2.7060 33.1156 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Gaussian 16 15-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 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/ga #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction benzobicyclon CONF6 gas 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 3467.1671338286 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 -0.0747131255 0.000000 4.423296 0.000000 5.394298 8.302975 0.000000 3.478697 5.169991 6.975979 0.000000 4.520670 3.627533 6.694346 3.514194 0.000000 5.291572 8.486980 1.467292 7.495757 7.464696 0.000000 6.509658 8.818645 1.466957 7.883292 7.021043 2.556923 0.000000 4.367352 2.714972 9.291522 4.071740 4.453292 9.446168 10.100253 0.000000 4.100438 4.577129 8.847299 2.408218 4.587739 9.113357 9.806248 2.356290 0.000000 5.020103 3.989838 9.792673 3.576492 4.642463 10.082277 10.626165 1.536369 1.536742 0.000000 3.839521 3.596735 9.153250 4.287780 5.434191 9.095960 10.133354 1.559365 2.474031 2.421495 0.000000 3.645529 4.678662 8.864252 3.356814 5.507441 8.875947 9.946851 2.462586 1.558260 2.412057 1.554450 0.000000 3.610391 1.765267 8.042002 3.564469 3.102248 8.300012 8.742569 1.519449 2.841100 2.486945 2.512823 3.178568 0.000000 3.278616 4.159149 7.506116 1.221506 3.299422 7.908406 8.389629 2.850951 1.521478 2.490821 3.196381 2.523705 2.456450 0.000000 3.048127 2.820148 7.128109 2.357248 2.331597 7.526879 7.861999 2.487923 2.551265 2.820092 3.174544 3.206719 1.354869 1.480441 0.000000 3.313935 3.339174 6.104666 2.765054 1.215289 6.713561 6.658442 3.908197 3.891613 4.222056 4.602785 4.594459 2.534021 2.510231 1.501565 0.000000 2.793763 4.296373 4.602054 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4.204667 2.424440 0.000000 2.662661 5.935968 2.756647 4.629779 4.786292 2.970337 3.875254 6.607213 6.209111 7.146226 6.400945 6.138125 5.459892 4.955435 4.584973 3.872010 2.437469 4.799761 1.392861 2.774142 5.188817 4.070972 0.000000 4.546761 6.382095 2.771553 5.175887 4.087844 3.894244 2.992982 7.459135 7.119408 7.841056 7.730141 7.520184 6.072791 5.634264 5.076910 3.767563 2.444333 5.029887 2.794473 1.384964 4.746272 4.804266 2.425521 0.000000 3.968470 6.644936 1.806919 5.338138 4.932318 2.651291 2.648285 7.574208 7.176068 8.048840 7.563020 7.307807 6.293226 5.790963 5.346046 4.298837 2.795248 5.303794 2.396261 2.382232 5.334568 4.724525 1.386819 1.390988 0.000000 5.422977 4.072233 6.026823 6.586783 3.740284 6.510522 5.915795 6.422836 7.412316 7.351263 7.091184 7.704545 4.964579 6.239802 4.878497 3.877576 3.757238 2.410037 4.435863 3.591147 1.392104 2.789648 4.897553 4.145344 4.754438 0.000000 3.975652 4.065887 5.177152 6.357423 4.710151 5.136348 5.514783 6.084894 7.010686 7.220269 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3.559396 2.839519 9.985071 9.037327 10.129382 9.939818 9.327594 8.805205 7.667217 7.641505 6.580763 5.206686 8.188383 4.956913 4.478900 8.065769 7.712841 3.953799 3.342894 2.998480 7.411429 7.018224 6.848232 1.089013 10.902605 9.242216 10.163437 11.109993 9.525277 10.990713 10.160441 8.535063 5.119694 8.659407 8.094107 4.263899 3.203272 7.569986 6.873661 6.554727 1.802866 1.794925 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:-.3711,-1.3257,-1.474;-2.9482,2.112,-.4221;4.8501,-.7337,-.2546;-1.6574,-2.4938,1.5397;-1.0763,.8581,2.4209;4.8946,-.8624,-1.7155;5.6365,.2891,.4435;-4.4237,-.1652,-.3322;-3.8267,-2.2809,.516;-4.8834,-1.1842,.7217;-4.1987,-1.049,-1.597;-3.8124,-2.4453,-1.0335;-3.0984,.4346,.1067;-2.4779,-1.7685,.9988;-2.1943,-.3354,.759;-.9485,.1763,1.4231;.4407,-.1565,.93;-1.1924,2.5027,-.4257;.7944,-.7773,-.2795;1.4844,.2726,1.7665;-.6359,3.2535,.613;-.4055,2.1073,-1.5109;2.129,-.9559,-.6359;2.8183,.1037,1.4342;3.122,-.5128,.2248;.7184,3.574,.579;.9509,2.4233,-1.5321;1.5145,3.1513,-.4858;5.2766,-2.3409,.4556;-5.1508,.6291,-.5133;-4.0287,-3.2176,1.0355;-4.8954,-.7735,1.7334;-5.8834,-1.5598,.4848;-3.4302,-.6259,-2.2458;-5.1237,-1.0998,-2.1758;-4.5576,-3.1933,-1.3135;-2.8467,-2.7997,-1.3948;1.207,.7648,2.6892;-1.2498,3.5429,1.4561;-.8482,1.5395,-2.3189;2.3886,-1.4013,-1.5872;3.61,.468,2.0764;1.155,4.1399,1.3937;1.5667,2.0948,-2.3611;2.5728,3.3849,-.4985;4.631,-3.0982,.0132;6.3198,-2.5166,.1919;5.1528,-2.2868,1.5362; 0.2648567 0.1033637 0.0891254 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= 1.45D-06 NBF= 776 NBsUse= 770 1.00D-06 EigRej= 9.42D-07 NBFU= 770 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= 792 792 792 792 792 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -2407.62379423359 -2407.62379423 1 2.400654634344e+03 -1.260205503653e+04 4.326684187251e+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. 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1.60548 1.60909 1.61189 1.61882 1.62576 1.62843 1.64009 1.64549 1.65020 1.65516 1.65824 1.67047 1.67505 1.67955 1.68260 1.69234 1.69516 1.70097 1.70991 1.71314 1.72668 1.73394 1.73581 1.74552 1.75292 1.75688 1.76467 1.76802 1.77739 1.78318 1.79209 1.80087 1.80449 1.81375 1.82457 1.83240 1.83524 1.84768 1.85401 1.85608 1.86690 1.87321 1.88022 1.88893 1.89446 1.90099 1.90578 1.91326 1.91709 1.92584 1.92924 1.93605 1.94383 1.94466 1.95356 1.95973 1.96322 1.97138 1.98445 1.99257 1.99561 2.00264 2.00368 2.01489 2.01735 2.02591 2.03387 2.03939 2.04621 2.06081 2.06770 2.07349 2.07889 2.09347 2.09640 2.10367 2.11047 2.13184 2.14000 2.14517 2.17857 2.18317 2.19157 2.20246 2.20523 2.21173 2.22760 2.23760 2.24627 2.27706 2.28016 2.29137 2.29544 2.31421 2.32172 2.32791 2.33824 2.35592 2.36261 2.38234 2.39513 2.40836 2.41592 2.42457 2.44011 2.44804 2.45481 2.46581 2.48888 2.49101 2.49352 2.50232 2.50944 2.51994 2.52750 2.53328 2.54730 2.56845 2.57448 2.58785 2.60454 2.61118 2.61836 2.62275 2.62668 2.64874 2.66657 2.68157 2.69635 2.70098 2.72121 2.73434 2.73917 2.74738 2.75322 2.76398 2.76424 2.77077 2.78134 2.78480 2.79592 2.79987 2.80791 2.80887 2.82573 2.82851 2.83473 2.83545 2.83758 2.84224 2.84571 2.85164 2.85410 2.86795 2.87495 2.87786 2.88891 2.89186 2.89933 2.90679 2.91432 2.91864 2.92598 2.93925 2.94059 2.94620 2.95130 2.96205 2.96874 2.97496 2.98640 2.99362 2.99692 3.01329 3.01619 3.03127 3.03829 3.06127 3.06461 3.08244 3.09999 3.10752 3.12218 3.14532 3.15510 3.17309 3.19611 3.20087 3.21619 3.23716 3.25620 3.26736 3.28337 3.30660 3.32608 3.35167 3.36528 3.37892 3.38858 3.39754 3.42671 3.43257 3.46454 3.51047 3.51736 3.52807 3.55404 3.56393 3.57451 3.58437 3.58583 3.62433 3.63216 3.65848 3.71294 3.71474 3.73144 3.75325 3.78163 3.80045 3.85015 3.88411 3.93949 3.98000 4.01442 4.03650 4.07012 4.08872 4.10363 4.12977 4.13747 4.14326 4.14785 4.20277 4.25801 4.28795 4.30040 4.40419 4.45451 4.81578 4.82562 5.03531 5.04407 5.09972 5.11623 5.13918 5.16216 5.17134 5.26853 5.28068 5.29601 5.78278 5.79459 8.05134 8.15396 9.93657 17.33989 17.41037 17.41236 17.54861 17.55359 17.60051 23.54986 23.61322 23.66482 23.81821 23.83188 23.86746 23.89980 23.90648 23.93748 23.94342 23.95152 23.96706 23.97232 23.97963 24.01082 24.03442 24.06246 24.06591 24.08381 24.14942 24.16621 24.17847 26.14943 26.57600 26.94670 49.87944 49.92326 50.00791 50.07356 189.23889 189.26959 215.95818 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 0.087704 0.320258 1.081563 -0.252059 -0.132774 -0.144171 -0.135520 0.464941 0.424807 -0.894196 -0.350265 -0.453733 -0.296983 -0.788901 0.467995 -0.106964 0.594315 0.895962 -0.251113 -0.327032 -0.262409 -0.662958 -0.596533 -0.863819 0.498345 -0.508897 -0.272518 -0.003803 -0.681576 0.155595 0.163504 0.157706 0.153613 0.161870 0.151783 0.157010 0.164894 0.158661 0.154213 0.161727 0.182085 0.168768 0.136200 0.133023 0.138544 0.210192 0.230978 0.209969 -0.00000 -2.8819 -1.1610 -0.5353 3.1527 -187.5168 -187.8915 -197.5009 -6.7218 17.1375 4.2294 3.4530 3.0782 -6.5311 -6.7218 17.1375 4.2294 -175.1537 -14.6081 -7.6918 57.0374 -127.5204 47.8410 7.2940 4.7189 2.0066 -21.2098 -11452.1773 -3812.2574 -1676.2900 -352.7867 238.9828 -44.0620 142.6539 78.5152 17.6047 -2259.4163 -2246.1188 -923.6784 -71.8435 27.7425 33.5853 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA APULGAR 2023-04-15T00:00:00.000 0 Wavefunction benzobicyclon CONF6 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2407.6237942 RMSD=9.758e-09 Dipole=-0.6404512,1.0546393,-0.1268386 Quadrupole=9.3663268,1.9587865,-11.3251133,-1.7679416,-5.8329801,8.2369014 PG=C01 [X(C22H19Cl1O4S2)] 0 0.2544003935 1.6566875561 1.1718079869 0 -3.6941609904 0.1705420718 -0.1570202336 0 4.1556199777 -2.06352556 1.3691753045 0 0.3887856464 2.6237094132 -2.1670752485 0 -1.0615073878 -0.554885902 -2.5448828081 0 4.0585975677 -1.6538067551 2.7747580414 0 4.2512012011 -3.4784442015 0.9938997644 0 -3.4555250577 2.7885246983 -0.8354682004 0 -1.5844491578 3.9252234947 -1.7067284923 0 -3.0462402276 3.614367991 -2.0646546953 0 -2.9254778902 3.6468743925 0.3536091042 0 -1.6961457248 4.4005446251 -0.2269418726 0 -2.7191180227 1.4598134016 -0.8664142026 0 -0.7704643427 2.6420319918 -1.7825228799 0 -1.4515282415 1.4037317838 -1.3415357769 0 -0.6916495167 0.1384492128 -1.6178343724 0 0.5261453324 -0.2777183813 -0.8255251666 0 -2.5577785262 -1.1372816576 0.3262317782 0 1.0054462344 0.2870700362 0.3680461777 0 1.2027679164 -1.4020092443 -1.3267567716 0 -2.4283131571 -2.2842573481 -0.4611945303 0 -1.8583686837 -1.0256661496 1.531046063 0 2.1066472363 -0.2508772544 1.0298851289 0 2.3009611259 -1.952744651 -0.6873929217 0 2.7385583367 -1.3629444842 0.4939160169 0 -1.5678846496 -3.301047602 -0.0565296936 0 -0.9917343669 -2.0430396408 1.9234558874 0 -0.841734555 -3.1777571642 1.1282880056 0 5.5652682601 -1.1997149672 0.6371143549 0 -4.5317433586 2.6169824075 -0.7672368784 0 -1.1002575932 4.6612055517 -2.3485296682 0 -3.1592686748 3.065993099 -3.0021585618 0 -3.6350181287 4.5346589672 -2.124593596 0 -2.6738700581 3.0231306269 1.2126932232 0 -3.7015371797 4.3460891288 0.6731667964 0 -1.8659686012 5.4795894366 -0.2173108262 0 -0.7777437386 4.2127189575 0.329741973 0 0.8199006252 -1.8432560022 -2.2375017118 0 -2.962921694 -2.3554739252 -1.3995908451 0 -1.9766405667 -0.1407622613 2.1426430203 0 2.4430520595 0.170098478 1.96819693 0 2.7918246204 -2.8380239049 -1.0712710995 0 -1.4522596478 -4.1825101205 -0.676394902 0 -0.4298890783 -1.9452373496 2.8449556319 0 -0.1571855172 -3.9622298056 1.4294840931 0 5.4556004657 -0.1330586383 0.8273254537 0 6.4501262796 -1.5951341161 1.1365949888 0 5.5908122254 -1.4186720166 -0.4293538069 Gaussian 16 15-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 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:.2544,1.6567,1.1718;-3.6942,.1705,-.157;4.1556,-2.0635,1.3692;.3888,2.6237,-2.1671;-1.0615,-.5549,-2.5449;4.0586,-1.6538,2.7748;4.2512,-3.4784,.9939;-3.4555,2.7885,-.8355;-1.5844,3.9252,-1.7067;-3.0462,3.6144,-2.0647;-2.9255,3.6469,.3536;-1.6961,4.4005,-.2269;-2.7191,1.4598,-.8664;-.7705,2.642,-1.7825;-1.4515,1.4037,-1.3415;-.6916,.1384,-1.6178;.5261,-.2777,-.8255;-2.5578,-1.1373,.3262;1.0054,.2871,.368;1.2028,-1.402,-1.3268;-2.4283,-2.2843,-.4612;-1.8584,-1.0257,1.531;2.1066,-.2509,1.0299;2.301,-1.9527,-.6874;2.7386,-1.3629,.4939;-1.5679,-3.301,-.0565;-.9917,-2.043,1.9235;-.8417,-3.1778,1.1283;5.5653,-1.1997,.6371;-4.5317,2.617,-.7672;-1.1003,4.6612,-2.3485;-3.1593,3.066,-3.0022;-3.635,4.5347,-2.1246;-2.6739,3.0231,1.2127;-3.7015,4.3461,.6732;-1.866,5.4796,-.2173;-.7777,4.2127,.3297;.8199,-1.8433,-2.2375;-2.9629,-2.3555,-1.3996;-1.9766,-.1408,2.1426;2.4431,.1701,1.9682;2.7918,-2.838,-1.0713;-1.4523,-4.1825,-.6764;-.4299,-1.9452,2.845;-.1572,-3.9622,1.4295;5.4556,-.1331,.8273;6.4501,-1.5951,1.1366;5.5908,-1.4187,-.4294; oldchk=/home/apulgar/almacen/pesticidas/27_herbicides/benzobicyclon/gaussian/ga #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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 CONF6 gas 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 3467.1671338286 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 -0.0747131255 0.000000 4.423296 0.000000 5.394298 8.302975 0.000000 3.478697 5.169991 6.975979 0.000000 4.520670 3.627533 6.694346 3.514194 0.000000 5.291572 8.486980 1.467292 7.495757 7.464696 0.000000 6.509658 8.818645 1.466957 7.883292 7.021043 2.556923 0.000000 4.367352 2.714972 9.291522 4.071740 4.453292 9.446168 10.100253 0.000000 4.100438 4.577129 8.847299 2.408218 4.587739 9.113357 9.806248 2.356290 0.000000 5.020103 3.989838 9.792673 3.576492 4.642463 10.082277 10.626165 1.536369 1.536742 0.000000 3.839521 3.596735 9.153250 4.287780 5.434191 9.095960 10.133354 1.559365 2.474031 2.421495 0.000000 3.645529 4.678662 8.864252 3.356814 5.507441 8.875947 9.946851 2.462586 1.558260 2.412057 1.554450 0.000000 3.610391 1.765267 8.042002 3.564469 3.102248 8.300012 8.742569 1.519449 2.841100 2.486945 2.512823 3.178568 0.000000 3.278616 4.159149 7.506116 1.221506 3.299422 7.908406 8.389629 2.850951 1.521478 2.490821 3.196381 2.523705 2.456450 0.000000 3.048127 2.820148 7.128109 2.357248 2.331597 7.526879 7.861999 2.487923 2.551265 2.820092 3.174544 3.206719 1.354869 1.480441 0.000000 3.313935 3.339174 6.104666 2.765054 1.215289 6.713561 6.658442 3.908197 3.891613 4.222056 4.602785 4.594459 2.534021 2.510231 1.501565 0.000000 2.793763 4.296373 4.602054 3.199517 2.356619 5.228181 5.237461 5.025499 4.784961 5.426391 5.357844 5.213734 3.681362 3.334964 2.646646 1.511282 0.000000 4.053346 1.798694 6.856776 5.389237 3.289576 7.073790 7.231115 4.191354 5.541593 5.341639 4.798344 5.631690 2.862401 4.682366 3.234500 2.981496 3.402349 0.000000 1.756689 4.730283 4.056002 3.502427 3.669652 4.345227 5.010560 5.254140 4.924267 5.779715 5.171137 4.957145 4.095314 3.650295 3.194734 2.616475 1.404752 3.837590 0.000000 4.061755 5.274572 4.052775 4.192268 2.707100 5.004157 4.357749 6.285032 6.024315 6.615331 6.734781 6.578976 4.876795 4.522791 3.862342 2.458975 1.404664 4.116329 2.400892 0.000000 5.039315 2.778657 6.837189 5.910517 3.033256 7.276597 6.939690 5.189255 6.389140 6.143834 6.007446 6.728857 3.777147 5.363087 3.915402 3.197393 3.589953 1.397267 4.369218 3.835663 0.000000 3.433346 2.765975 6.105032 5.660720 4.179691 6.078805 6.605414 4.764383 5.921953 5.989159 4.935354 5.706190 3.558977 5.061154 3.784075 3.554131 3.434932 1.397573 3.358166 4.204667 2.424440 0.000000 2.662661 5.935968 2.756647 4.629779 4.786292 2.970337 3.875254 6.607213 6.209111 7.146226 6.400945 6.138125 5.459892 4.955435 4.584973 3.872010 2.437469 4.799761 1.392861 2.774142 5.188817 4.070972 0.000000 4.546761 6.382095 2.771553 5.175887 4.087844 3.894244 2.992982 7.459135 7.119408 7.841056 7.730141 7.520184 6.072791 5.634264 5.076910 3.767563 2.444333 5.029887 2.794473 1.384964 4.746272 4.804266 2.425521 0.000000 3.968470 6.644936 1.806919 5.338138 4.932318 2.651291 2.648285 7.574208 7.176068 8.048840 7.563020 7.307807 6.293226 5.790963 5.346046 4.298837 2.795248 5.303794 2.396261 2.382232 5.334568 4.724525 1.386819 1.390988 0.000000 5.422977 4.072233 6.026823 6.586783 3.740284 6.510522 5.915795 6.422836 7.412316 7.351263 7.091184 7.704545 4.964579 6.239802 4.878497 3.877576 3.757238 2.410037 4.435863 3.591147 1.392104 2.789648 4.897553 4.145344 4.754438 0.000000 3.975652 4.065887 5.177152 6.357423 4.710151 5.136348 5.514783 6.084894 7.010686 7.220269 6.211192 6.829362 4.799709 5.977720 4.769886 4.170094 3.602390 2.413300 3.440558 3.973744 2.794370 1.392871 3.689212 4.203157 4.052308 2.415549 0.000000 4.957344 4.582517 5.125728 6.784586 4.518843 5.389485 5.103574 6.803290 7.683832 7.822256 7.177584 7.745794 5.386136 6.507522 5.240412 4.308241 3.754824 2.784177 3.999384 3.655204 2.417029 2.413971 4.155630 3.830651 4.063800 1.395094 1.393691 0.000000 6.053945 9.393896 1.808090 7.019831 7.379368 2.654388 2.654557 9.972425 9.103683 10.229029 9.780725 9.210735 8.829765 7.794560 7.741345 6.784136 5.327490 8.129233 4.803634 4.788436 8.141244 7.479291 3.607855 3.602371 2.835038 7.468508 6.734995 6.723361 0.000000 5.252545 2.656874 10.096618 5.115779 5.026262 10.226403 10.834941 1.091938 3.358673 2.210156 2.212931 3.393174 2.152786 3.895979 3.359988 4.648974 5.827944 4.380264 6.113741 7.024954 5.342306 5.069312 7.451342 8.220379 8.383771 6.656774 6.441063 7.126583 10.885266 0.000000 4.822344 5.630018 9.309543 2.530132 5.219930 9.630226 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9.064359 9.735493 8.271899 4.346439 4.296218 4.292159 4.911984 4.026695 2.482029 2.479150 0.000000 5.511292 9.207565 2.389614 6.499140 7.349995 2.838448 3.559484 9.524111 8.511955 9.730779 9.206236 8.533025 8.498942 7.299063 7.400953 6.621269 5.201189 8.091588 4.493475 4.933243 8.273091 7.401764 3.357142 3.944284 3.001016 7.755430 6.813050 7.001228 1.089019 10.481049 8.720682 9.955644 10.636765 8.729165 10.195082 9.284312 7.614982 5.814435 8.987202 7.547737 3.235574 4.244668 8.147255 6.480263 6.821181 0.000000 6.997328 10.377746 2.353347 8.090286 8.429711 2.899384 2.898705 11.010333 10.154469 11.294596 10.770036 10.206329 9.870146 8.866327 8.807410 7.848385 6.378013 9.055864 5.811876 5.800015 9.047348 8.337324 4.547991 4.546470 3.773948 8.283851 7.496737 7.461635 1.090326 11.915031 10.406545 11.454076 12.244176 10.226508 11.771541 11.001918 9.307216 6.568526 9.778335 8.610327 4.456933 4.450013 8.510532 7.097583 7.024635 1.795103 0.000000 6.363870 9.423932 2.389628 6.813340 7.033843 3.559396 2.839519 9.985071 9.037327 10.129382 9.939818 9.327594 8.805205 7.667217 7.641505 6.580763 5.206686 8.188383 4.956913 4.478900 8.065769 7.712841 3.953799 3.342894 2.998480 7.411429 7.018224 6.848232 1.089013 10.902605 9.242216 10.163437 11.109993 9.525277 10.990713 10.160441 8.535063 5.119694 8.659407 8.094107 4.263899 3.203272 7.569986 6.873661 6.554727 1.802866 1.794925 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:-.3711,-1.3257,-1.474;-2.9482,2.112,-.4221;4.8501,-.7337,-.2546;-1.6574,-2.4938,1.5397;-1.0763,.8581,2.4209;4.8946,-.8624,-1.7155;5.6365,.2891,.4435;-4.4237,-.1652,-.3322;-3.8267,-2.2809,.516;-4.8834,-1.1842,.7217;-4.1987,-1.049,-1.597;-3.8124,-2.4453,-1.0335;-3.0984,.4346,.1067;-2.4779,-1.7685,.9988;-2.1943,-.3354,.759;-.9485,.1763,1.4231;.4407,-.1565,.93;-1.1924,2.5027,-.4257;.7944,-.7773,-.2795;1.4844,.2726,1.7665;-.6359,3.2535,.613;-.4055,2.1073,-1.5109;2.129,-.9559,-.6359;2.8183,.1037,1.4342;3.122,-.5128,.2248;.7184,3.574,.579;.9509,2.4233,-1.5321;1.5145,3.1513,-.4858;5.2766,-2.3409,.4556;-5.1508,.6291,-.5133;-4.0287,-3.2176,1.0355;-4.8954,-.7735,1.7334;-5.8834,-1.5598,.4848;-3.4302,-.6259,-2.2458;-5.1237,-1.0998,-2.1758;-4.5576,-3.1933,-1.3135;-2.8467,-2.7997,-1.3948;1.207,.7648,2.6892;-1.2498,3.5429,1.4561;-.8482,1.5395,-2.3189;2.3886,-1.4013,-1.5872;3.61,.468,2.0764;1.155,4.1399,1.3937;1.5667,2.0948,-2.3611;2.5728,3.3849,-.4985;4.631,-3.0982,.0132;6.3198,-2.5166,.1919;5.1528,-2.2868,1.5362; 0.2648567 0.1033637 0.0891254 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= 1.45D-06 NBF= 776 NBsUse= 770 1.00D-06 EigRej= 9.42D-07 NBFU= 770 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= 792 792 792 792 792 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -2407.62379423358 -2407.62379423418 -0.000000000603 -2407.62379423 2 2.400654634364e+03 -1.260205503658e+04 4.326684187274e+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 3.0782 402.79 0.0048 0.000 112 117 -0.12575 115 117 -0.11863 116 117 0.67424 -2407.51067384 2 Singlet-A 3.3948 365.21 0.0006 0.000 111 117 0.10913 112 117 0.17232 115 117 0.64303 116 117 0.16571 3 Singlet-A 3.6960 335.45 0.0024 0.000 115 118 0.62656 116 118 -0.27529 4 Singlet-A 3.7903 327.11 0.0068 0.000 110 117 -0.10239 111 117 0.24561 112 117 0.52534 114 117 -0.22745 115 117 -0.25398 116 117 0.10510 5 Singlet-A 4.0205 308.38 0.0031 0.000 111 117 0.16974 112 117 0.18607 114 117 0.65000 6 Singlet-A 4.1034 302.15 0.0090 0.000 113 117 0.69517 7 Singlet-A 4.3480 285.15 0.0340 0.000 110 119 -0.12554 111 117 0.56176 112 117 -0.32218 116 118 0.17934 8 Singlet-A 4.4108 281.09 0.2163 0.000 110 117 0.11011 111 117 -0.18281 115 118 0.23593 116 118 0.57010 116 120 0.18273 9 Singlet-A 4.4914 276.05 0.0140 0.000 116 118 -0.16176 116 119 0.34509 116 120 0.57123 10 Singlet-A 4.6413 267.13 0.0136 0.000 116 119 0.60882 116 120 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0.74088 0.74439 0.74873 0.75039 0.75605 0.75803 0.76222 0.76993 0.77060 0.77871 0.78431 0.78874 0.79965 0.80602 0.81187 0.81415 0.81951 0.82174 0.82893 0.83459 0.83837 0.84368 0.84941 0.85481 0.85903 0.86271 0.86951 0.87461 0.88303 0.88576 0.89293 0.89602 0.90104 0.90492 0.92910 0.92987 0.93540 0.94568 0.94865 0.95297 0.95984 0.96637 0.97333 0.97852 0.98170 0.99212 0.99892 1.00898 1.01367 1.01960 1.02264 1.02531 1.03706 1.04383 1.04681 1.05650 1.06307 1.06592 1.07585 1.08818 1.09024 1.09577 1.10567 1.11390 1.12556 1.13035 1.13145 1.13896 1.14040 1.15303 1.16062 1.16761 1.17442 1.17702 1.18709 1.19146 1.19311 1.19971 1.20503 1.20848 1.21484 1.22741 1.23228 1.24613 1.24681 1.25751 1.26165 1.27209 1.28341 1.28489 1.29611 1.29786 1.30704 1.31348 1.32330 1.33088 1.33911 1.35143 1.35377 1.36980 1.37685 1.40139 1.40582 1.41125 1.42223 1.43865 1.44609 1.47311 1.48187 1.48921 1.49642 1.50132 1.50946 1.51343 1.52383 1.52452 1.53269 1.53328 1.53863 1.54568 1.55230 1.55522 1.56800 1.58080 1.58413 1.59572 1.60103 1.60548 1.60909 1.61189 1.61882 1.62576 1.62843 1.64009 1.64549 1.65020 1.65516 1.65824 1.67047 1.67505 1.67955 1.68260 1.69234 1.69516 1.70097 1.70991 1.71314 1.72668 1.73394 1.73581 1.74552 1.75292 1.75688 1.76467 1.76802 1.77739 1.78318 1.79209 1.80087 1.80449 1.81375 1.82457 1.83240 1.83524 1.84768 1.85401 1.85608 1.86690 1.87321 1.88022 1.88893 1.89446 1.90099 1.90578 1.91326 1.91709 1.92584 1.92924 1.93605 1.94383 1.94466 1.95356 1.95973 1.96322 1.97138 1.98445 1.99257 1.99561 2.00264 2.00368 2.01489 2.01735 2.02591 2.03387 2.03939 2.04621 2.06081 2.06770 2.07349 2.07889 2.09347 2.09640 2.10367 2.11047 2.13184 2.14000 2.14517 2.17857 2.18317 2.19157 2.20246 2.20523 2.21173 2.22760 2.23760 2.24627 2.27706 2.28016 2.29137 2.29544 2.31421 2.32172 2.32791 2.33824 2.35592 2.36261 2.38234 2.39513 2.40836 2.41592 2.42457 2.44011 2.44804 2.45481 2.46581 2.48888 2.49101 2.49352 2.50232 2.50944 2.51994 2.52750 2.53328 2.54730 2.56845 2.57448 2.58785 2.60454 2.61118 2.61836 2.62275 2.62668 2.64874 2.66657 2.68157 2.69635 2.70098 2.72121 2.73434 2.73917 2.74738 2.75322 2.76398 2.76424 2.77077 2.78134 2.78480 2.79592 2.79987 2.80791 2.80887 2.82573 2.82851 2.83473 2.83545 2.83758 2.84224 2.84571 2.85164 2.85410 2.86795 2.87495 2.87786 2.88891 2.89186 2.89933 2.90679 2.91432 2.91864 2.92598 2.93925 2.94059 2.94620 2.95130 2.96205 2.96874 2.97496 2.98640 2.99362 2.99692 3.01329 3.01619 3.03127 3.03829 3.06127 3.06461 3.08244 3.09999 3.10752 3.12218 3.14532 3.15510 3.17309 3.19611 3.20087 3.21619 3.23716 3.25620 3.26736 3.28337 3.30660 3.32608 3.35167 3.36528 3.37892 3.38858 3.39754 3.42671 3.43257 3.46454 3.51047 3.51736 3.52807 3.55404 3.56393 3.57451 3.58437 3.58583 3.62433 3.63216 3.65848 3.71294 3.71474 3.73144 3.75325 3.78163 3.80045 3.85015 3.88411 3.93949 3.98000 4.01442 4.03650 4.07012 4.08872 4.10363 4.12977 4.13747 4.14326 4.14785 4.20277 4.25801 4.28795 4.30040 4.40419 4.45451 4.81578 4.82562 5.03531 5.04407 5.09972 5.11623 5.13918 5.16216 5.17134 5.26853 5.28068 5.29601 5.78278 5.79459 8.05134 8.15396 9.93657 17.33989 17.41037 17.41236 17.54861 17.55359 17.60051 23.54986 23.61322 23.66482 23.81821 23.83188 23.86746 23.89980 23.90648 23.93748 23.94342 23.95152 23.96706 23.97232 23.97963 24.01082 24.03442 24.06246 24.06591 24.08381 24.14942 24.16621 24.17847 26.14943 26.57600 26.94670 49.87944 49.92326 50.00791 50.07356 189.23889 189.26959 215.95818 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 0.087704 0.320258 1.081563 -0.252059 -0.132774 -0.144171 -0.135520 0.464941 0.424807 -0.894196 -0.350265 -0.453733 -0.296983 -0.788901 0.467995 -0.106964 0.594315 0.895962 -0.251113 -0.327032 -0.262409 -0.662958 -0.596533 -0.863819 0.498345 -0.508897 -0.272518 -0.003803 -0.681576 0.155595 0.163504 0.157706 0.153613 0.161870 0.151783 0.157010 0.164894 0.158661 0.154213 0.161727 0.182085 0.168768 0.136200 0.133023 0.138544 0.210192 0.230978 0.209969 -0.00000 -2.8819 -1.1610 -0.5353 3.1527 -187.5167 -187.8915 -197.5009 -6.7218 17.1375 4.2294 3.4530 3.0782 -6.5312 -6.7218 17.1375 4.2294 -175.1537 -14.6081 -7.6918 57.0374 -127.5204 47.8411 7.2940 4.7189 2.0066 -21.2098 -11452.1772 -3812.2574 -1676.2900 -352.7867 238.9828 -44.0620 142.6539 78.5152 17.6047 -2259.4163 -2246.1188 -923.6784 -71.8435 27.7425 33.5853 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA APULGAR 2023-04-15T00:00:00.000 0 Electronic spectrum benzobicyclon CONF6 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2407.6237942 RMSD=9.305e-10 PG=C01 [X(C22H19Cl1O4S2)] 0 0.2544003935 1.6566875561 1.1718079869 0 -3.6941609904 0.1705420718 -0.1570202336 0 4.1556199777 -2.06352556 1.3691753045 0 0.3887856464 2.6237094132 -2.1670752485 0 -1.0615073878 -0.554885902 -2.5448828081 0 4.0585975677 -1.6538067551 2.7747580414 0 4.2512012011 -3.4784442015 0.9938997644 0 -3.4555250577 2.7885246983 -0.8354682004 0 -1.5844491578 3.9252234947 -1.7067284923 0 -3.0462402276 3.614367991 -2.0646546953 0 -2.9254778902 3.6468743925 0.3536091042 0 -1.6961457248 4.4005446251 -0.2269418726 0 -2.7191180227 1.4598134016 -0.8664142026 0 -0.7704643427 2.6420319918 -1.7825228799 0 -1.4515282415 1.4037317838 -1.3415357769 0 -0.6916495167 0.1384492128 -1.6178343724 0 0.5261453324 -0.2777183813 -0.8255251666 0 -2.5577785262 -1.1372816576 0.3262317782 0 1.0054462344 0.2870700362 0.3680461777 0 1.2027679164 -1.4020092443 -1.3267567716 0 -2.4283131571 -2.2842573481 -0.4611945303 0 -1.8583686837 -1.0256661496 1.531046063 0 2.1066472363 -0.2508772544 1.0298851289 0 2.3009611259 -1.952744651 -0.6873929217 0 2.7385583367 -1.3629444842 0.4939160169 0 -1.5678846496 -3.301047602 -0.0565296936 0 -0.9917343669 -2.0430396408 1.9234558874 0 -0.841734555 -3.1777571642 1.1282880056 0 5.5652682601 -1.1997149672 0.6371143549 0 -4.5317433586 2.6169824075 -0.7672368784 0 -1.1002575932 4.6612055517 -2.3485296682 0 -3.1592686748 3.065993099 -3.0021585618 0 -3.6350181287 4.5346589672 -2.124593596 0 -2.6738700581 3.0231306269 1.2126932232 0 -3.7015371797 4.3460891288 0.6731667964 0 -1.8659686012 5.4795894366 -0.2173108262 0 -0.7777437386 4.2127189575 0.329741973 0 0.8199006252 -1.8432560022 -2.2375017118 0 -2.962921694 -2.3554739252 -1.3995908451 0 -1.9766405667 -0.1407622613 2.1426430203 0 2.4430520595 0.170098478 1.96819693 0 2.7918246204 -2.8380239049 -1.0712710995 0 -1.4522596478 -4.1825101205 -0.676394902 0 -0.4298890783 -1.9452373496 2.8449556319 0 -0.1571855172 -3.9622298056 1.4294840931 0 5.4556004657 -0.1330586383 0.8273254537 0 6.4501262796 -1.5951341161 1.1365949888 0 5.5908122254 -1.4186720166 -0.4293538069 Gaussian 16 15-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 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:.2544,1.6567,1.1718;-3.6942,.1705,-.157;4.1556,-2.0635,1.3692;.3888,2.6237,-2.1671;-1.0615,-.5549,-2.5449;4.0586,-1.6538,2.7748;4.2512,-3.4784,.9939;-3.4555,2.7885,-.8355;-1.5844,3.9252,-1.7067;-3.0462,3.6144,-2.0647;-2.9255,3.6469,.3536;-1.6961,4.4005,-.2269;-2.7191,1.4598,-.8664;-.7705,2.642,-1.7825;-1.4515,1.4037,-1.3415;-.6916,.1384,-1.6178;.5261,-.2777,-.8255;-2.5578,-1.1373,.3262;1.0054,.2871,.368;1.2028,-1.402,-1.3268;-2.4283,-2.2843,-.4612;-1.8584,-1.0257,1.531;2.1066,-.2509,1.0299;2.301,-1.9527,-.6874;2.7386,-1.3629,.4939;-1.5679,-3.301,-.0565;-.9917,-2.043,1.9235;-.8417,-3.1778,1.1283;5.5653,-1.1997,.6371;-4.5317,2.617,-.7672;-1.1003,4.6612,-2.3485;-3.1593,3.066,-3.0022;-3.635,4.5347,-2.1246;-2.6739,3.0231,1.2127;-3.7015,4.3461,.6732;-1.866,5.4796,-.2173;-.7777,4.2127,.3297;.8199,-1.8433,-2.2375;-2.9629,-2.3555,-1.3996;-1.9766,-.1408,2.1426;2.4431,.1701,1.9682;2.7918,-2.838,-1.0713;-1.4523,-4.1825,-.6764;-.4299,-1.9452,2.845;-.1572,-3.9622,1.4295;5.4556,-.1331,.8273;6.4501,-1.5951,1.1366;5.5908,-1.4187,-.4294; oldchk=/home/apulgar/almacen/pesticidas/27_herbicides/benzobicyclon/gaussian/ga #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point benzobicyclon CONF6 gas 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 3467.1671338286 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 -0.0747131255 0.000000 4.423296 0.000000 5.394298 8.302975 0.000000 3.478697 5.169991 6.975979 0.000000 4.520670 3.627533 6.694346 3.514194 0.000000 5.291572 8.486980 1.467292 7.495757 7.464696 0.000000 6.509658 8.818645 1.466957 7.883292 7.021043 2.556923 0.000000 4.367352 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10.298730 3.368022 1.089963 2.227847 3.414945 2.219045 3.881532 2.122779 3.427618 4.599587 5.418275 6.549898 5.562988 6.565860 7.318826 6.925774 6.769526 7.620499 7.688068 8.298760 7.950380 8.579303 9.364491 4.295862 0.000000 5.573264 4.094455 9.946261 3.671739 4.209569 10.380119 10.663639 2.204383 2.212797 1.091973 3.413687 3.409338 2.708311 2.715445 2.904679 4.071365 5.431429 5.395136 6.035358 6.465089 5.967912 6.243714 7.415448 7.769168 8.162254 7.193639 7.420384 7.836834 10.371023 2.660859 2.685416 0.000000 5.854619 4.787521 10.790575 4.454720 5.718660 11.022363 11.667360 2.177854 2.179646 1.094161 2.726371 2.716302 3.446239 3.450321 3.896603 5.314780 6.493215 6.271993 6.766770 7.699659 7.121843 6.887481 8.112880 8.909983 9.069774 8.363506 8.163319 8.824117 11.187285 2.514760 2.547778 1.775792 0.000000 3.231657 3.324811 8.517071 4.578453 5.433350 8.345053 9.501313 2.204765 3.244015 3.351004 1.091049 2.219406 2.601672 3.569245 3.262002 4.501386 5.028920 4.255387 4.662277 6.407729 5.570509 4.142360 5.797059 7.288251 7.003476 6.544414 5.385243 6.466441 9.276158 2.745318 4.223962 4.242926 3.787612 0.000000 4.809466 4.257283 10.163784 5.269185 6.430020 10.031706 11.161193 2.182317 3.212957 2.908693 1.092376 2.198808 3.415559 4.186336 4.216519 5.657945 6.441970 5.612121 6.222895 7.816172 6.846121 5.743604 7.415818 8.806612 8.608137 7.972680 7.051753 8.061878 10.799580 2.398711 3.999575 3.929468 2.804897 1.759945 0.000000 4.586959 5.615328 9.781362 4.128141 6.517641 9.743629 10.914814 3.186007 2.171099 2.878328 2.192568 1.092369 4.160264 3.420782 4.248324 5.645199 6.264082 6.675105 5.962376 7.616063 7.788005 6.736109 7.083461 8.533690 8.278151 8.787166 7.870014 8.820960 10.028282 3.950100 2.407937 3.905566 2.767699 2.954963 2.333899 0.000000 2.882307 5.008155 8.050450 3.181169 5.574410 7.986515 9.213326 3.249086 2.209217 3.352199 2.221151 1.090247 3.574663 2.632256 3.337299 4.516651 4.816513 5.638355 4.311839 6.179934 6.749864 5.481930 5.360373 6.966055 6.593888 7.565066 6.459120 7.433768 8.344023 4.224009 2.734647 4.253023 3.780400 2.406246 2.946913 1.757402 0.000000 4.918616 5.362885 4.917689 4.488274 2.300886 5.970578 4.988950 6.457426 6.271999 6.690484 7.133249 7.025517 5.031382 4.780594 4.062644 2.568254 2.128586 4.298819 3.370697 1.082009 3.728356 4.695054 3.855801 2.146710 3.372327 3.547297 4.542632 3.983775 5.585345 7.120077 6.782872 6.365471 7.780543 6.913176 8.198987 8.057241 6.768902 0.000000 5.749843 2.908513 7.643621 6.051053 2.858179 8.198735 7.683321 5.198232 6.437521 6.007351 6.253263 6.973063 3.860069 5.470701 4.052075 3.380231 4.101245 2.150953 5.084833 4.274034 1.082343 3.402508 6.002684 5.327089 6.089118 2.155006 3.876317 3.400846 8.843866 5.252275 7.321461 5.656773 6.960695 5.986398 7.053568 7.999332 7.134897 3.908223 0.000000 3.025044 2.887081 6.473012 5.640143 4.793940 6.254036 7.158613 4.431362 5.612817 5.739896 4.295012 5.130017 3.488200 4.960417 3.847169 3.983761 3.884935 2.151772 3.496438 4.871973 3.402727 1.082171 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3.559396 2.839519 9.985071 9.037327 10.129382 9.939818 9.327594 8.805205 7.667217 7.641505 6.580763 5.206686 8.188383 4.956913 4.478900 8.065769 7.712841 3.953799 3.342894 2.998480 7.411429 7.018224 6.848232 1.089013 10.902605 9.242216 10.163437 11.109993 9.525277 10.990713 10.160441 8.535063 5.119694 8.659407 8.094107 4.263899 3.203272 7.569986 6.873661 6.554727 1.802866 1.794925 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:-.3711,-1.3257,-1.474;-2.9482,2.112,-.4221;4.8501,-.7337,-.2546;-1.6574,-2.4938,1.5397;-1.0763,.8581,2.4209;4.8946,-.8624,-1.7155;5.6365,.2891,.4435;-4.4237,-.1652,-.3322;-3.8267,-2.2809,.516;-4.8834,-1.1842,.7217;-4.1987,-1.049,-1.597;-3.8124,-2.4453,-1.0335;-3.0984,.4346,.1067;-2.4779,-1.7685,.9988;-2.1943,-.3354,.759;-.9485,.1763,1.4231;.4407,-.1565,.93;-1.1924,2.5027,-.4257;.7944,-.7773,-.2795;1.4844,.2726,1.7665;-.6359,3.2535,.613;-.4055,2.1073,-1.5109;2.129,-.9559,-.6359;2.8183,.1037,1.4342;3.122,-.5128,.2248;.7184,3.574,.579;.9509,2.4233,-1.5321;1.5145,3.1513,-.4858;5.2766,-2.3409,.4556;-5.1508,.6291,-.5133;-4.0287,-3.2176,1.0355;-4.8954,-.7735,1.7334;-5.8834,-1.5598,.4848;-3.4302,-.6259,-2.2458;-5.1237,-1.0998,-2.1758;-4.5576,-3.1933,-1.3135;-2.8467,-2.7997,-1.3948;1.207,.7648,2.6892;-1.2498,3.5429,1.4561;-.8482,1.5395,-2.3189;2.3886,-1.4013,-1.5872;3.61,.468,2.0764;1.155,4.1399,1.3937;1.5667,2.0948,-2.3611;2.5728,3.3849,-.4985;4.631,-3.0982,.0132;6.3198,-2.5166,.1919;5.1528,-2.2868,1.5362; 0.2648567 0.1033637 0.0891254 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= 1.01D-06 NBF= 1326 NBsUse= 1318 1.00D-06 EigRej= 8.28D-07 NBFU= 1318 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= 1475 1472 1475 1475 1475 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -2407.62878384826 -2407.75935426813 -0.130570419867 -2407.75503555843 0.004318709699 -2407.76206157175 -0.007026013325 -2407.76222729783 -0.000165726072 -2407.76224793121 -0.000020633384 -2407.76225387097 -0.000005939757 -2407.76225421504 -0.000000344072 -2407.76225427785 -0.000000062806 -2407.76225428547 -0.000000007626 -2407.76225428622 -0.000000000748 -2407.76225428582 0.000000000396 -2407.76225428586 -0.000000000035 -2407.76225428623 -0.000000000376 -2407.76225429 14 2.400127162173e+03 -1.260256952751e+04 4.327587690346e+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. PT39285.300S 2023-04-15T16:14:32.000 -101.57205 -89.04536 -88.88095 -19.13197 -19.12652 -19.12648 -19.11184 -10.28735 -10.27068 -10.26270 -10.24260 -10.23331 -10.22369 -10.22297 -10.21901 -10.21712 -10.21126 -10.20854 -10.20654 -10.19775 -10.19649 -10.19623 -10.19485 -10.19289 -10.19268 -10.19061 -10.18784 -10.18730 -10.18574 -9.48750 -8.10368 -7.96540 -7.25134 -7.24273 -7.24213 -6.06640 -6.06600 -6.06572 -5.92891 -5.92505 -5.92067 -1.10886 -1.06718 -1.04256 -1.00897 -0.92213 -0.89681 -0.88255 -0.86916 -0.82997 -0.81143 -0.78915 -0.77968 -0.76962 -0.76842 -0.76174 -0.73344 -0.72313 -0.69173 -0.65225 -0.63951 -0.62839 -0.62710 -0.61125 -0.60138 -0.58665 -0.57445 -0.55166 -0.53807 -0.52867 -0.51518 -0.51093 -0.49287 -0.48924 -0.48604 -0.47924 -0.47732 -0.47647 -0.47208 -0.46477 -0.45921 -0.45785 -0.45400 -0.44688 -0.44366 -0.44104 -0.43883 -0.43469 -0.41983 -0.40652 -0.39955 -0.39580 -0.38988 -0.38590 -0.38207 -0.37256 -0.37049 -0.36600 -0.36483 -0.35757 -0.35504 -0.34913 -0.34872 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0.25245 0.25286 0.25465 0.25627 0.25815 0.26112 0.26441 0.26589 0.27043 0.27123 0.27471 0.27571 0.28006 0.28126 0.28504 0.28661 0.28847 0.29112 0.29258 0.29381 0.29442 0.29710 0.30086 0.30427 0.30543 0.30664 0.31183 0.31625 0.31825 0.32172 0.32301 0.32402 0.32730 0.32926 0.33328 0.33460 0.33858 0.33918 0.34121 0.34537 0.34695 0.35125 0.35331 0.35431 0.35487 0.35820 0.36239 0.36368 0.36912 0.37048 0.37200 0.37517 0.37887 0.38004 0.38348 0.38798 0.38905 0.39769 0.40032 0.40161 0.40629 0.40772 0.41153 0.41515 0.41754 0.41990 0.42221 0.42554 0.42698 0.43239 0.43689 0.44108 0.44489 0.45102 0.45362 0.45570 0.46180 0.46363 0.46473 0.46916 0.46935 0.48084 0.48193 0.48441 0.48857 0.48970 0.49181 0.49589 0.49790 0.50054 0.50323 0.50866 0.51333 0.51430 0.51711 0.52122 0.52518 0.52614 0.52947 0.53232 0.53576 0.53954 0.54082 0.54388 0.54905 0.55201 0.55322 0.55567 0.55946 0.56117 0.56408 0.56739 0.56971 0.57376 0.57583 0.57798 0.57983 0.58179 0.58489 0.58992 0.59039 0.59214 0.59392 0.59657 0.59956 0.60263 0.60615 0.60880 0.61008 0.61239 0.61548 0.61701 0.62116 0.62293 0.62676 0.62939 0.63216 0.63476 0.64033 0.64278 0.64581 0.64839 0.65058 0.65120 0.65395 0.65527 0.66092 0.66306 0.66756 0.67036 0.67211 0.67708 0.67896 0.68260 0.68518 0.68923 0.69122 0.69397 0.69629 0.70104 0.70628 0.71089 0.71258 0.71455 0.71496 0.72349 0.72547 0.72891 0.73202 0.73580 0.73810 0.74150 0.74982 0.75405 0.75704 0.75824 0.76573 0.76841 0.77494 0.77835 0.78202 0.78724 0.78848 0.79083 0.79964 0.80161 0.80394 0.80886 0.80956 0.81813 0.82600 0.82897 0.83048 0.83357 0.83834 0.84069 0.84809 0.84931 0.85472 0.85870 0.86494 0.86744 0.87258 0.87653 0.88487 0.88846 0.89196 0.89758 0.90101 0.90672 0.91203 0.91858 0.92378 0.92650 0.93325 0.93736 0.94203 0.94781 0.95359 0.96083 0.96362 0.96616 0.97135 0.97978 0.98067 0.98278 0.98924 0.99008 0.99295 0.99920 1.00291 1.00886 1.01042 1.01535 1.02274 1.02542 1.02859 1.03609 1.03735 1.04225 1.04609 1.04908 1.05134 1.05583 1.05826 1.06428 1.06525 1.07225 1.07656 1.08281 1.08630 1.09202 1.09874 1.10412 1.10677 1.11060 1.11196 1.11850 1.12104 1.12659 1.13052 1.13591 1.13775 1.14017 1.14308 1.14708 1.14870 1.15636 1.15778 1.16067 1.16628 1.16800 1.17462 1.17585 1.17954 1.18546 1.18764 1.19295 1.19465 1.19785 1.19981 1.20500 1.20800 1.21179 1.21455 1.21863 1.22561 1.22675 1.23440 1.23993 1.24056 1.24881 1.24987 1.25497 1.25663 1.25936 1.26266 1.26738 1.26934 1.27314 1.27711 1.28262 1.28374 1.28816 1.28922 1.29188 1.29621 1.30068 1.30516 1.31081 1.31330 1.31869 1.31966 1.32382 1.32629 1.33043 1.33423 1.33662 1.33989 1.34570 1.35000 1.35154 1.35296 1.35914 1.36104 1.36416 1.36506 1.37389 1.37485 1.37622 1.38148 1.38448 1.38941 1.39061 1.39330 1.39628 1.40049 1.40360 1.40913 1.41125 1.41367 1.41658 1.41718 1.42195 1.42964 1.43613 1.44011 1.44093 1.44448 1.44726 1.44916 1.45266 1.45931 1.46119 1.46625 1.47045 1.47756 1.48212 1.48516 1.49090 1.49199 1.49631 1.49961 1.50138 1.50296 1.50722 1.51360 1.51835 1.51992 1.52598 1.53309 1.54106 1.54216 1.54733 1.55033 1.55645 1.56063 1.56326 1.57156 1.57901 1.58356 1.58603 1.58800 1.59953 1.60340 1.60403 1.60914 1.61870 1.62249 1.62809 1.63287 1.63985 1.64297 1.65333 1.65603 1.66093 1.66577 1.67150 1.67516 1.68159 1.68442 1.69407 1.69656 1.70353 1.70662 1.71837 1.72243 1.72929 1.73303 1.74175 1.74822 1.75465 1.76075 1.76868 1.77661 1.78317 1.78510 1.79338 1.80009 1.80600 1.80976 1.81321 1.82199 1.82875 1.84332 1.84732 1.85717 1.86617 1.87116 1.87551 1.88240 1.89128 1.89855 1.90887 1.91278 1.91443 1.91815 1.92440 1.92835 1.93441 1.93909 1.94688 1.95549 1.95658 1.96010 1.96326 1.96847 1.97013 1.98539 1.98616 1.99800 1.99966 2.00439 2.01147 2.01660 2.02195 2.03319 2.03674 2.04840 2.05175 2.05726 2.05977 2.07420 2.07559 2.08302 2.09362 2.09552 2.10136 2.10393 2.11827 2.11864 2.12985 2.13298 2.14438 2.14475 2.15273 2.15685 2.16352 2.16477 2.17317 2.17851 2.18402 2.19042 2.19970 2.20218 2.21705 2.22380 2.22644 2.23461 2.23821 2.23964 2.24218 2.25830 2.26648 2.26980 2.27681 2.28991 2.29742 2.30191 2.31425 2.32126 2.32606 2.33013 2.33732 2.34567 2.34918 2.35655 2.36078 2.36424 2.37237 2.38374 2.39408 2.39923 2.40941 2.41093 2.41516 2.42433 2.43212 2.43853 2.44643 2.45337 2.45953 2.46436 2.47310 2.48479 2.49270 2.49572 2.51049 2.51526 2.52222 2.52361 2.52692 2.54128 2.56243 2.57841 2.58063 2.59112 2.61256 2.62295 2.63130 2.65219 2.65861 2.67271 2.68833 2.69526 2.71120 2.71700 2.72266 2.72925 2.74002 2.75642 2.76919 2.77437 2.78209 2.78398 2.79020 2.79962 2.80892 2.81497 2.82804 2.83186 2.83888 2.84693 2.84851 2.86134 2.87323 2.87707 2.88316 2.89396 2.89404 2.89883 2.90385 2.90566 2.91776 2.92901 2.93633 2.94413 2.95954 2.96641 2.96753 2.97483 2.98778 2.99519 2.99744 3.00027 3.00931 3.01510 3.02073 3.02626 3.02960 3.04287 3.04482 3.04967 3.05735 3.06113 3.07783 3.07862 3.08645 3.09230 3.09663 3.10520 3.11378 3.12407 3.12468 3.13350 3.13518 3.14495 3.14744 3.15575 3.15924 3.16727 3.16899 3.17722 3.18080 3.18633 3.19508 3.20094 3.20615 3.21225 3.21771 3.22891 3.23356 3.23595 3.24054 3.24835 3.25237 3.25917 3.26003 3.26957 3.27579 3.27881 3.28093 3.28857 3.29396 3.30151 3.30902 3.31604 3.32411 3.33245 3.33652 3.33870 3.34302 3.34877 3.35394 3.36267 3.36487 3.37617 3.38043 3.38238 3.38866 3.39355 3.39898 3.40956 3.41434 3.41464 3.42405 3.42865 3.43450 3.44023 3.44931 3.45297 3.45607 3.45994 3.46629 3.46946 3.48464 3.48548 3.49995 3.50391 3.50920 3.51635 3.52460 3.53215 3.54022 3.54726 3.55558 3.56655 3.57174 3.57698 3.58687 3.59149 3.60264 3.60746 3.61655 3.62171 3.63258 3.63427 3.63634 3.64086 3.64708 3.65586 3.66191 3.66562 3.67857 3.68044 3.68911 3.68971 3.69489 3.70017 3.70818 3.71797 3.72081 3.72204 3.72625 3.73788 3.74736 3.75447 3.75930 3.76650 3.77763 3.78548 3.79317 3.80242 3.80861 3.81531 3.82634 3.83051 3.83209 3.84256 3.84461 3.85580 3.86470 3.87151 3.88100 3.88730 3.89770 3.90338 3.92172 3.93877 3.95198 3.96220 3.96961 3.98535 4.00529 4.02324 4.03063 4.03576 4.04424 4.06805 4.09071 4.10138 4.11380 4.12486 4.12963 4.14301 4.14911 4.15383 4.16582 4.17645 4.18893 4.20289 4.21290 4.22348 4.23173 4.23635 4.23869 4.24419 4.24589 4.25772 4.26026 4.26864 4.27592 4.27926 4.28824 4.30037 4.32070 4.32502 4.32998 4.33501 4.34079 4.34306 4.35012 4.36010 4.37205 4.38310 4.39247 4.40136 4.40536 4.40677 4.41735 4.42876 4.43964 4.45121 4.45592 4.45780 4.46263 4.46928 4.47185 4.48467 4.48922 4.49408 4.49667 4.51144 4.52359 4.53262 4.54822 4.55391 4.56430 4.57007 4.58266 4.60341 4.61065 4.61384 4.62367 4.62646 4.63905 4.64360 4.65465 4.66959 4.67223 4.68952 4.69159 4.70891 4.71395 4.71999 4.73005 4.74132 4.74302 4.75866 4.76708 4.77256 4.79890 4.80272 4.81867 4.84056 4.86210 4.88551 4.89105 4.89722 4.91578 4.92363 4.93630 4.94769 4.97026 4.98348 4.99402 5.01172 5.01892 5.03823 5.05110 5.05332 5.06478 5.07341 5.08068 5.10840 5.12290 5.13756 5.14184 5.14808 5.14969 5.16457 5.16918 5.17541 5.19459 5.23493 5.23801 5.25390 5.26994 5.27943 5.29156 5.30577 5.31492 5.32564 5.33495 5.33680 5.36123 5.36968 5.37910 5.40325 5.41105 5.44381 5.45889 5.47309 5.48835 5.51042 5.55809 5.56423 5.59155 5.60961 5.61934 5.65338 5.65382 5.66556 5.66721 5.67611 5.68075 5.69655 5.70220 5.72096 5.72520 5.74401 5.77010 5.78562 5.79727 5.80313 5.82367 5.83642 5.84662 5.87283 5.87545 5.88936 5.91813 5.92052 5.92552 5.93401 5.94325 5.94672 5.95703 5.96505 6.05245 6.09739 6.21828 6.32237 6.33538 6.33925 6.49910 6.59729 6.61766 6.62880 6.68861 6.78321 6.88020 7.10787 7.11322 7.11660 7.12427 7.14204 7.15366 7.16583 7.17137 7.17653 7.18478 7.19652 7.20614 7.21394 7.22190 7.24336 7.26004 7.26947 7.28461 7.29961 7.30762 7.31013 7.33085 7.34059 7.35992 7.36465 7.37029 7.37875 7.39182 7.39489 7.40293 7.41460 7.42620 7.43256 7.43811 7.44720 7.45693 7.46603 7.47066 7.47453 7.48942 7.49737 7.51579 7.54093 7.57250 7.58031 7.58263 7.60899 7.62562 7.62956 7.63541 7.64332 7.64791 7.65063 7.66675 7.67809 7.69704 7.71221 7.73287 7.75183 7.77849 7.78428 7.78783 7.80865 7.82333 7.83572 7.83715 7.84039 7.84975 7.85242 7.85618 7.89310 7.90785 7.91878 7.92952 7.93988 7.95221 7.96151 7.96953 7.97109 7.97673 7.98304 8.02783 8.05155 8.06696 8.15534 8.17405 8.20619 8.24559 8.26493 8.27231 8.27653 8.28194 8.34942 8.36598 8.39287 8.41015 8.42385 8.43628 8.45344 8.50600 8.51264 8.55491 8.57172 8.59960 8.68236 8.77400 8.83350 9.00848 9.14145 9.14282 9.34936 9.36564 10.23057 14.34644 14.36540 14.36782 14.39500 14.44645 14.45438 14.46075 14.48212 14.48698 14.48877 14.49716 14.51230 14.63552 14.69144 14.69682 14.77297 14.82060 14.84081 15.08639 15.13931 17.71042 17.82761 17.95260 18.00952 18.09504 18.21941 23.95554 24.05854 24.15615 24.18251 24.37421 24.43345 24.47643 24.52588 24.60743 24.89329 24.93565 24.93671 24.94195 25.04520 25.08434 25.31448 25.35333 25.38860 25.40161 25.59055 25.76979 25.78730 26.54370 27.42248 28.68672 50.07435 50.15025 50.48010 50.49622 189.81778 190.09789 216.28373 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 -1.467404 -0.485321 0.898548 -0.801729 -0.792207 -0.427629 -0.423674 -0.690973 -0.221203 -0.202518 -0.104921 -0.301311 0.293074 0.491292 0.975991 0.653426 1.335635 1.366263 0.718040 -0.487158 -0.483960 -0.565011 -0.258618 -0.470083 -0.002881 -0.550147 -0.221968 -0.141639 -0.503231 0.114744 0.096584 0.144765 0.131822 0.148880 0.133652 0.138648 0.176322 0.184215 0.141789 0.131995 0.171846 0.165590 0.139432 0.128851 0.138073 0.203999 0.177660 0.202449 -0.00000 -2.7575 -1.0322 -0.6177 3.0084 -186.2332 -187.0403 -196.4622 -6.2000 16.5174 4.1180 3.6787 2.8716 -6.5503 -6.2000 16.5174 4.1180 -163.2960 -14.3792 -8.8326 57.2328 -122.3557 46.2328 10.0201 4.0937 1.5332 -20.1521 -11363.3842 -3800.7327 -1670.0571 -332.1593 227.2792 -46.5172 138.6292 69.3367 17.7093 -2253.8444 -2225.0792 -921.2342 -67.2628 27.0236 30.2194 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA APULGAR 2023-04-15T00:00:00.000 0 Single Point benzobicyclon CONF6 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2407.7622543 RMSD=2.674e-09 Dipole=-0.6375463,0.9941503,-0.0783786 Quadrupole=8.955293,2.1159517,-11.0712448,-1.9034503,-5.5375636,7.8353762 PG=C01 [X(C22H19Cl1O4S2)] 0 0.2544003935 1.6566875561 1.1718079869 0 -3.6941609904 0.1705420718 -0.1570202336 0 4.1556199777 -2.06352556 1.3691753045 0 0.3887856464 2.6237094132 -2.1670752485 0 -1.0615073878 -0.554885902 -2.5448828081 0 4.0585975677 -1.6538067551 2.7747580414 0 4.2512012011 -3.4784442015 0.9938997644 0 -3.4555250577 2.7885246983 -0.8354682004 0 -1.5844491578 3.9252234947 -1.7067284923 0 -3.0462402276 3.614367991 -2.0646546953 0 -2.9254778902 3.6468743925 0.3536091042 0 -1.6961457248 4.4005446251 -0.2269418726 0 -2.7191180227 1.4598134016 -0.8664142026 0 -0.7704643427 2.6420319918 -1.7825228799 0 -1.4515282415 1.4037317838 -1.3415357769 0 -0.6916495167 0.1384492128 -1.6178343724 0 0.5261453324 -0.2777183813 -0.8255251666 0 -2.5577785262 -1.1372816576 0.3262317782 0 1.0054462344 0.2870700362 0.3680461777 0 1.2027679164 -1.4020092443 -1.3267567716 0 -2.4283131571 -2.2842573481 -0.4611945303 0 -1.8583686837 -1.0256661496 1.531046063 0 2.1066472363 -0.2508772544 1.0298851289 0 2.3009611259 -1.952744651 -0.6873929217 0 2.7385583367 -1.3629444842 0.4939160169 0 -1.5678846496 -3.301047602 -0.0565296936 0 -0.9917343669 -2.0430396408 1.9234558874 0 -0.841734555 -3.1777571642 1.1282880056 0 5.5652682601 -1.1997149672 0.6371143549 0 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