Gaussian 16 GINC-ESTREMERA APULGAR Optimization bensulide CONF67 gas EM64L-G16RevC.01 22-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 47 47 105 105 682 (5D, 7F) 6-311+G(d,p) 135 135 C1[X(C14H24NO4PS3)] C1[X(C14H24NO4PS3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 373.3228609999998 0 1 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;9;5;6;7;8;4;1;2;3;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nS0S0S0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6057,1.1164,-1.5289;1.7684,1.9086,.1545;.4357,-.7836,1.7775;1.6048,-.1601,.3856;3.1605,-.519,.5092;1.2812,-.6726,-1.0968;-2.6354,.3095,-2.7318;-3.4987,2.2374,-1.3199;-1.0822,1.7143,-1.4196;-.7234,2.8574,-.6175;.1115,2.5186,.6062;3.8608,-.3221,1.7575;.7765,-2.0086,-1.3506;-2.8259,.0076,-.153;5.112,.475,1.4552;4.1395,-1.6804,2.3667;1.8522,-3.0479,-1.103;.2805,-2.012,-2.7807;-3.0986,.5293,1.104;-2.7355,-1.3615,-.3523;-3.2413,-.3317,2.1788;-2.8902,-2.2149,.7293;-3.1335,-1.7026,1.9936;-1.6392,3.3584,-.3035;-.1865,3.5748,-1.2424;.2805,3.4172,1.2009;-.3712,1.7783,1.248;3.2249,.2505,2.4419;-.0602,-2.1817,-.667;-.3435,1.1191,-1.7699;5.7602,-.0573,.7579;5.6739,.649,2.373;4.8651,1.4452,1.0245;4.6794,-1.5666,3.307;3.2097,-2.2092,2.5753;4.7489,-2.2914,1.6992;1.4731,-4.0342,-1.3719;2.1477,-3.0875,-.0551;2.7387,-2.8498,-1.706;-.1393,-2.9899,-3.0183;-.5017,-1.2714,-2.9465;1.0936,-1.8201,-3.4817;-3.2173,1.5954,1.2446;-2.5655,-1.7591,-1.3435;-3.4477,.0682,3.1622;-2.8243,-3.2845,.581;-3.2474,-2.3722,2.8356; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-5097535/Gau-23673.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-5097535/" chk=/home/apulgar/almacen/pesticidas/unknown_herbicides/bensulide/gaussian/gas/ #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 bensulide CONF67 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 32 32 32 31 16 16 16 16 14 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 1 1 1 1 1 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 0 0 0 0 2 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 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 (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 1 1 1 1 2 2 3 4 4 5 6 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 7 8 9 14 4 11 4 5 6 12 13 10 30 11 24 25 26 27 15 16 28 17 18 29 19 20 31 32 33 34 35 36 37 38 39 40 41 42 21 43 22 44 23 45 23 46 47 1.4488 1.4484 1.6403 1.7807 2.088 1.8224 1.9217 1.6014 1.6014 1.4448 1.4506 1.4418 1.0112 1.5196 1.0901 1.0924 1.0907 1.0923 1.5141 1.5145 1.0957 1.5161 1.5137 1.0942 1.3881 1.3865 1.0907 1.0901 1.0898 1.0902 1.0898 1.091 1.0904 1.0894 1.0902 1.0904 1.0898 1.0906 1.3845 1.0818 1.3864 1.0814 1.3875 1.0815 1.3857 1.0818 1.0818 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 8 8 9 4 2 2 2 3 3 5 4 4 1 1 10 9 9 9 11 11 24 2 2 2 10 10 26 5 5 5 15 15 16 6 6 6 17 17 18 1 1 19 12 12 12 31 31 32 12 12 12 34 34 35 13 13 13 37 37 38 13 13 13 40 40 41 14 14 21 14 14 22 19 19 23 20 20 23 21 21 22 1 1 1 1 1 1 2 4 4 4 4 4 4 5 6 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 8 9 14 9 14 14 11 3 5 6 5 6 6 12 13 10 30 30 11 24 25 24 25 25 10 26 27 26 27 27 15 16 28 16 28 28 17 18 29 18 29 29 19 20 20 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 21 43 43 22 44 44 23 45 45 23 46 46 22 47 47 122.5597 106.1019 106.9898 106.3165 107.1132 106.8796 103.4722 116.6972 98.8859 103.3238 117.5411 116.341 101.3038 120.4672 121.8017 123.8605 116.1605 118.5261 114.0757 108.3916 108.9491 109.3989 109.6954 106.0117 111.9953 105.6674 108.6973 109.9071 112.4224 107.8495 107.4429 108.3345 109.2399 113.6048 109.2194 108.9198 110.8484 106.3435 107.6085 112.6569 109.3969 109.8333 119.341 119.7207 120.9356 111.21 109.9856 111.1229 108.051 108.4485 107.9083 110.1477 110.8002 111.0359 107.9383 108.0395 108.7799 109.4524 111.9918 111.2267 107.3742 108.1008 108.5453 109.5174 112.168 111.2593 107.4578 107.745 108.5241 119.3111 120.6338 120.0455 119.2353 120.333 120.4211 120.1891 119.71 120.0979 120.2556 119.6562 120.0877 120.0451 119.9684 119.9846 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 8 14 14 7 7 8 8 9 9 11 11 11 4 4 4 2 3 6 2 3 5 4 4 4 4 4 4 1 1 1 30 30 30 9 9 9 24 24 24 25 25 25 5 5 5 16 16 16 28 28 28 5 5 5 15 15 15 28 28 28 6 6 6 18 18 18 29 29 29 6 6 6 17 17 17 29 29 29 1 1 20 20 1 1 19 19 14 14 43 43 14 14 44 44 19 19 45 45 20 20 46 46 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 9 9 9 9 9 9 14 14 14 14 14 14 4 4 4 11 11 11 5 5 5 6 6 6 12 12 12 13 13 13 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 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 23 23 23 23 10 30 10 30 10 30 19 20 19 20 19 20 3 5 6 10 26 27 12 12 12 13 13 13 15 16 28 17 18 29 11 24 25 11 24 25 2 26 27 2 26 27 2 26 27 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 21 43 21 43 22 44 22 44 23 45 23 45 23 46 23 46 22 47 22 47 21 47 21 47 160.9302 -33.0643 29.0047 -164.9898 -85.1524 80.8531 -167.5444 11.8622 -34.4753 144.9313 79.1416 -101.4518 -32.9976 -160.0445 96.0154 -101.4942 138.8567 23.3255 79.4666 -47.0017 -174.9215 -165.0466 -35.8151 92.8768 -128.9954 107.8914 -10.6277 -70.6859 166.5463 48.8992 109.6858 -12.4503 -127.3792 -56.0113 -178.1474 66.9238 67.0702 -175.798 -55.6598 -171.3484 -54.2166 65.9215 -55.4576 61.6741 -178.1877 -60.4042 179.9383 60.5143 59.4065 -60.251 -179.6749 -178.7852 61.5573 -57.8666 179.3263 -61.3126 59.6888 60.0231 179.3841 -59.6145 -61.9517 57.4094 178.4108 -175.763 65.2784 -56.3791 -56.7335 -175.6921 62.6504 65.7295 -53.2291 -174.8866 -178.3618 -59.1447 62.6335 60.0166 179.2337 -58.988 -62.2007 57.0164 178.7946 -178.6274 2.4948 1.9733 -176.9044 179.1113 -2.0688 -1.4917 177.3282 -1.0194 179.6186 177.8651 -1.4969 0.0557 179.7949 -178.7631 0.9761 -0.3893 -179.8915 178.9702 -0.5319 0.877 -179.6209 -178.861 0.641 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 705 A 682 A 1076 705 3003.2239072772 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=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= 682 RedAO= T EigKep= 1.14D-06 NBF= 682 NBsUse= 682 1.00D-06 EigRej= -1.00D+00 NBFU= 682 Berny optimization. local minimum Step number 19 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00333 0.00472 0.00550 0.00576 0.00576 0.00597 0.00721 0.00930 0.01114 0.01288 0.01554 0.01930 0.02128 0.02258 0.02269 0.02274 0.02275 0.02280 0.02284 0.02286 0.02546 0.03038 0.03344 0.03665 0.04232 0.04493 0.05080 0.05143 0.05286 0.05494 0.05626 0.05720 0.05765 0.05788 0.05818 0.05831 0.05867 0.05886 0.06249 0.07377 0.07763 0.08124 0.10120 0.10299 0.11398 0.11762 0.13582 0.13819 0.13931 0.14250 0.14837 0.15586 0.15791 0.15971 0.15983 0.15999 0.15999 0.16000 0.16000 0.16000 0.16001 0.16001 0.16004 0.16013 0.16029 0.16069 0.16193 0.16310 0.16815 0.16889 0.17365 0.18607 0.19222 0.19828 0.20277 0.21203 0.21992 0.22009 0.22154 0.23485 0.23785 0.24529 0.25027 0.25265 0.25598 0.26592 0.27796 0.28455 0.29487 0.30919 0.30948 0.31109 0.31752 0.32405 0.34098 0.34190 0.34515 0.34567 0.34679 0.34710 0.34738 0.34761 0.34771 0.34790 0.34793 0.34805 0.34815 0.34823 0.34832 0.34865 0.34908 0.35300 0.35765 0.35777 0.35798 0.35844 0.35922 0.36861 0.38920 0.41242 0.42397 0.43409 0.43726 0.44396 0.45776 0.47866 0.47980 0.48091 0.50115 0.50801 0.52437 0.58205 0.91695 0.96356 2.15419 -3.56073519e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 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 2.76174 2.76102 3.14412 3.40648 4.00801 3.49342 3.67735 3.04683 3.05100 2.77865 2.79673 2.75943 1.92011 2.88918 2.06458 2.06648 2.06377 2.06296 2.86883 2.87069 2.06795 2.87469 2.86712 2.06627 2.63383 2.63007 2.06507 2.06602 2.06267 2.06619 2.06196 2.06571 2.06603 2.06040 2.06415 2.06629 2.06047 2.06535 2.62920 2.04645 2.63150 2.04495 2.63613 2.04792 2.63234 2.04793 2.04819 2.13933 1.83965 1.86221 1.85092 1.86589 1.89646 1.79555 2.04189 1.74159 1.79529 2.04324 2.02624 1.76969 2.12384 2.14463 2.13493 1.98264 2.05492 2.00607 1.87666 1.88344 1.91523 1.91572 1.86084 1.96507 1.83079 1.89096 1.91655 1.96413 1.89027 1.85769 1.88026 1.88717 1.99395 1.92307 1.91751 1.93137 1.83771 1.85557 1.97747 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-0.00012 -0.00011 -0.00015 -0.00014 -0.00013 -0.00018 -0.00017 -0.00016 -0.00003 0.00002 -0.00003 0.00002 0.00003 -0.00002 0.00004 -0.00001 0.00002 0.00003 -0.00003 -0.00002 -0.00003 -0.00002 0.00002 0.00003 -0.00001 -0.00002 -0.00003 -0.00004 0.00002 0.00003 0.00001 0.00002 2.76172 2.76099 3.14408 3.40649 4.00799 3.49337 3.67735 3.04682 3.05098 2.77870 2.79685 2.75945 1.92013 2.88921 2.06459 2.06649 2.06376 2.06296 2.86882 2.87068 2.06795 2.87466 2.86711 2.06627 2.63384 2.63008 2.06507 2.06603 2.06267 2.06620 2.06196 2.06571 2.06605 2.06040 2.06415 2.06629 2.06046 2.06535 2.62920 2.04646 2.63150 2.04495 2.63613 2.04792 2.63234 2.04793 2.04819 2.13935 1.83957 1.86230 1.85083 1.86595 1.89646 1.79551 2.04188 1.74155 1.79532 2.04324 2.02623 1.76973 2.12387 2.14465 2.13490 1.98261 2.05484 2.00602 1.87668 1.88343 1.91528 1.91573 1.86083 1.96499 1.83085 1.89101 1.91656 1.96413 1.89024 1.85767 1.88026 1.88714 1.99397 1.92309 1.91753 1.93139 1.83769 1.85553 1.97749 1.92311 1.93316 2.08024 2.08233 2.12055 1.92455 1.92080 1.93045 1.89529 1.89587 1.89614 1.92110 1.92588 1.92249 1.89582 1.89495 1.90305 1.90360 1.94939 1.92680 1.89020 1.89818 1.89468 1.90867 1.95097 1.92409 1.88555 1.89022 1.90298 2.07653 2.09594 2.11046 2.07651 2.08735 2.11915 2.09664 2.08960 2.09691 2.09733 2.08915 2.09670 2.09854 2.09174 2.09290 2.91839 -0.72385 0.62636 -3.01588 -1.37413 1.26682 -2.92241 0.20722 -0.60554 2.52409 1.38505 -1.76850 -0.72798 -2.94986 1.51492 -1.72388 2.47583 0.45986 1.40859 -0.81238 -3.03536 -3.00915 -0.75651 1.47748 -2.27446 1.86293 -0.20859 -1.15787 2.98244 0.93033 1.78914 -0.34900 -2.35022 -0.83237 -2.97051 1.31145 1.20518 -3.04508 -0.93809 -2.96078 -0.92785 1.17914 -0.92124 1.11169 -3.06451 -1.04542 -3.13592 1.05197 1.02729 -1.06321 3.12468 -3.08750 1.10519 -0.99011 3.12147 -1.06954 1.03252 1.06161 -3.12940 -1.02735 -1.10976 0.98242 3.08447 -3.07831 1.11619 -0.99367 -1.01900 -3.10769 1.06564 1.15779 -0.93090 -3.04076 -3.11686 -1.02965 1.08995 1.05332 3.14053 -1.02305 -1.11802 0.96919 3.08879 -3.12770 0.03808 0.02612 -3.09128 3.13588 -0.02542 -0.01796 3.10393 -0.01538 3.13499 3.10181 -0.03100 -0.00096 -3.13996 -3.12248 0.02171 -0.00300 3.14120 3.12978 -0.00920 0.01130 -3.13290 -3.13290 0.00609 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000009 0.001458 0.000374 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.773442e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 1 2 2 3 4 4 5 6 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 7 8 9 14 4 11 4 5 6 12 13 10 30 11 24 25 26 27 15 16 28 17 18 29 19 20 31 32 33 34 35 36 37 38 39 40 41 42 21 43 22 44 23 45 23 46 47 1.4614 1.4611 1.6638 1.8026 2.1209 1.8486 1.946 1.6123 1.6145 1.4704 1.48 1.4602 1.0161 1.5289 1.0925 1.0935 1.0921 1.0917 1.5181 1.5191 1.0943 1.5212 1.5172 1.0934 1.3938 1.3918 1.0928 1.0933 1.0915 1.0934 1.0911 1.0931 1.0933 1.0903 1.0923 1.0934 1.0904 1.0929 1.3913 1.0829 1.3925 1.0821 1.395 1.0837 1.393 1.0837 1.0839 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 8 8 9 4 2 2 2 3 3 5 4 4 1 1 10 9 9 9 11 11 24 2 2 2 10 10 26 5 5 5 15 15 16 6 6 6 17 17 18 1 1 19 12 12 12 31 31 32 12 12 12 34 34 35 13 13 13 37 37 38 13 13 13 40 40 41 14 14 21 14 14 22 19 19 23 20 20 23 21 21 22 1 1 1 1 1 1 2 4 4 4 4 4 4 5 6 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 8 9 14 9 14 14 11 3 5 6 5 6 6 12 13 10 30 30 11 24 25 24 25 25 10 26 27 26 27 27 15 16 28 16 28 28 17 18 29 18 29 29 19 20 20 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 21 43 43 22 44 44 23 45 45 23 46 46 22 47 47 122.5747 105.4044 106.6967 106.05 106.9077 108.6591 102.8775 116.9914 99.7856 102.8626 117.0688 116.095 101.396 121.687 122.8783 122.3224 113.5972 117.7382 114.9396 107.5248 107.9131 109.7346 109.7627 106.6181 112.5902 104.8966 108.3438 109.8105 112.5362 108.3047 106.4377 107.7312 108.1268 114.2451 110.1839 109.8653 110.6593 105.2932 106.3163 113.3005 110.1861 110.7614 119.1879 119.3074 121.501 110.2684 110.0544 110.6063 108.5924 108.6254 108.6412 110.0714 110.3446 110.1499 108.6227 108.5727 109.0365 109.0696 111.6917 110.395 108.3021 108.7583 108.5562 109.3596 111.7813 110.243 108.0334 108.3019 109.0326 118.9748 120.0891 120.9214 118.9739 119.5967 121.4196 120.1284 119.726 120.1437 120.168 119.6998 120.1321 120.2382 119.8474 119.9142 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 8 8 14 14 7 7 8 8 9 9 11 11 11 4 4 4 2 3 6 2 3 5 4 4 4 4 4 4 1 1 1 30 30 30 9 9 9 24 24 24 25 25 25 5 5 5 16 16 16 28 28 28 5 5 5 15 15 15 28 28 28 6 6 6 18 18 18 29 29 29 6 6 6 17 17 17 29 29 29 1 1 20 20 1 1 19 19 14 14 43 43 14 14 44 44 19 19 45 45 20 20 46 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 9 9 9 9 9 9 14 14 14 14 14 14 4 4 4 11 11 11 5 5 5 6 6 6 12 12 12 13 13 13 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 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 23 23 23 10 30 10 30 10 30 19 20 19 20 19 20 3 5 6 10 26 27 12 12 12 13 13 13 15 16 28 17 18 29 11 24 25 11 24 25 2 26 27 2 26 27 2 26 27 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 21 43 21 43 22 44 22 44 23 45 23 45 23 46 23 46 22 47 22 47 21 47 21 167.1969 -41.4703 35.8681 -172.799 -78.7498 72.583 -167.4353 11.879 -34.6957 144.6186 79.3612 -101.3245 -41.7017 -169.0078 86.8074 -98.7603 141.8651 26.3598 80.7049 -46.5493 -173.9158 -172.4046 -43.3383 84.6591 -130.3131 106.7425 -11.9468 -66.3611 170.8627 53.2847 102.5108 -19.9931 -134.655 -47.7083 -170.2122 75.1259 69.0506 -174.4729 -53.7488 -169.6422 -53.1657 67.5584 -52.7868 63.6897 -175.5862 -59.8982 -179.6749 60.2729 58.8602 -60.9166 179.0312 -176.9025 63.3208 -56.7314 178.8478 -61.2788 59.1594 60.825 -179.3016 -58.8634 -63.5824 56.291 176.7292 -176.3748 63.9494 -56.9336 -58.3856 -178.0614 61.0556 66.3333 -53.3424 -174.2255 -178.5754 -58.9878 62.4558 60.3598 179.9474 -58.609 -64.0473 55.5403 176.9839 -179.2026 2.1808 1.4987 -177.1179 179.671 -1.4554 -1.0311 177.8425 -0.8823 179.62 177.7225 -1.7753 -0.0537 -179.9054 -178.9059 1.2424 -0.1709 179.9791 179.3248 -0.5253 0.6466 -179.5034 -179.5023 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0694682966 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 373.3228609999998 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0.2962404 0.1456142 0.1391580 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= 691 691 691 691 691 MxSgAt= 47 MxSgA2= 47. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 682 RedAO= T EigKep= 1.21D-06 NBF= 682 NBsUse= 682 1.00D-06 EigRej= -1.00D+00 NBFU= 682 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= 693 691 692 693 693 MxSgAt= 47 MxSgA2= 47. 1 -1.96610127e+00 -6.08292260e-01 -1.01639186e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 16 16 16 15 8 8 8 8 7 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 1 1 1 1 1 0.002084668 -0.004109910 0.003249318 0.008285398 0.008545844 -0.001225593 -0.008206392 -0.005515571 0.010401285 0.001063335 0.003060597 -0.002080955 0.002077388 -0.005117663 -0.006914911 -0.000595814 0.005413733 -0.004098364 0.000856509 -0.008271600 -0.011904985 -0.009359364 0.011212790 0.001864884 0.005869505 0.000339523 -0.004886655 0.000127533 0.008178107 0.003005042 -0.004232056 0.001893028 0.004457728 0.006207152 0.001737518 0.009585287 -0.004472231 -0.009756441 -0.003376040 -0.001914050 -0.001879958 0.001630812 0.002791051 0.002676936 -0.000705808 -0.000029723 -0.003850466 0.002091301 0.002653472 -0.003606807 0.001569094 -0.002354945 0.000858451 -0.003394331 -0.000272733 0.005874084 0.002098369 0.001226474 -0.003707573 -0.004926582 -0.001102517 0.001640879 0.004516485 0.000419109 -0.004846869 -0.000714339 -0.000784332 -0.003321358 0.004069444 -0.001998015 -0.000171072 -0.000226348 0.000803529 0.000740813 -0.001215483 0.000586354 0.001182916 0.000350477 -0.000095646 -0.000140597 -0.000558949 -0.000911707 0.000018497 -0.001367422 0.000019302 0.001094034 0.000092871 0.000210433 -0.002616960 -0.001109715 -0.000136430 -0.001601971 -0.001334029 0.000967278 -0.000008673 0.002165046 -0.001290506 0.000703390 -0.000996247 0.001186446 0.000759725 0.001878786 -0.001398766 -0.000149243 -0.000575155 0.000531242 -0.000060637 -0.001966190 -0.001278200 -0.001716229 -0.000707827 0.000500182 0.001337042 0.001284211 0.000938776 0.001581664 -0.000968354 -0.000736697 -0.002016872 0.000038536 -0.001055027 0.001987673 0.001028829 0.002050907 0.000787650 -0.000023609 0.000258326 0.001102650 -0.001239356 0.000479963 0.001355975 -0.001233142 -0.000173821 0.000724839 0.001430188 0.000301707 -0.001438133 -0.000290557 -0.000097066 -0.000903757 0.001232954 0.011904985 0.003484868 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2439.95793689095 -2439.95793820374 -0.000001312790 -2439.95793814047 0.000000063270 -2439.95793823634 -0.000000095863 -2439.95793823773 -0.000000001391 -2439.95793823810 -0.000000000370 -2439.95793823804 0.000000000053 -2439.95793823822 -0.000000000174 -2439.95793823811 0.000000000107 -2439.95793824 9 2.434003409385e+03 -1.174227722058e+04 3.877172856106e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323613232 LenY= 11323115502 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) PT99444S 2023-05-23T02:56:33.000 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 S S S P O O O O N 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 H H H H H 0.004978 0.441237 0.045258 -0.723367 0.243014 0.183439 -0.143365 -0.122793 -0.211591 -0.447122 -0.338753 0.013720 -0.193367 0.597106 -0.566369 -0.526513 -0.551510 -0.527705 0.018227 -0.478380 -0.367294 -0.370451 -0.129386 0.192397 0.189188 0.203369 0.204002 0.219000 0.203816 0.307166 0.157612 0.144603 0.158922 0.146082 0.174398 0.154499 0.144652 0.185438 0.168166 0.152382 0.174934 0.162438 0.159971 0.170650 0.128260 0.124055 0.124989 -0.00000 -89.06847 -88.86945 -88.81607 -77.19803 -19.16756 -19.16449 -19.11886 -19.11814 -14.34654 -10.25244 -10.24996 -10.22943 -10.22449 -10.21809 -10.20082 -10.19884 -10.19589 -10.19537 -10.19470 -10.17600 -10.17438 -10.17289 -10.16743 -8.12938 -7.95629 -7.90412 -6.68022 -6.09227 -6.09187 -6.09045 -5.91979 -5.91646 -5.91028 -5.86843 -5.86087 -5.86055 -4.84244 -4.84164 -4.84048 -1.12469 -1.08725 -1.04780 -1.01517 -0.93563 -0.88346 -0.82908 -0.80855 -0.79798 -0.78408 -0.77208 -0.75080 -0.72046 -0.70910 -0.70575 -0.67652 -0.65068 -0.63192 -0.62774 -0.61103 -0.60611 -0.56707 -0.56606 -0.54334 -0.53071 -0.51329 -0.49739 -0.49083 -0.48187 -0.47926 -0.47016 -0.46738 -0.46375 -0.45641 -0.45484 -0.44787 -0.44684 -0.43700 -0.42356 -0.41721 -0.41281 -0.40830 -0.40359 -0.39947 -0.39755 -0.38928 -0.38803 -0.38369 -0.37853 -0.37322 -0.37063 -0.35293 -0.34964 -0.34763 -0.33763 -0.33027 -0.32780 -0.31655 -0.31393 -0.31325 -0.29822 -0.28178 -0.27721 -0.26483 -0.25530 -0.24734 -0.04901 -0.03796 -0.03028 -0.00709 -0.00489 0.00254 0.00799 0.01160 0.01758 0.01903 0.02312 0.02688 0.02737 0.03014 0.03565 0.03852 0.04238 0.04450 0.04549 0.04655 0.05020 0.05316 0.06175 0.06352 0.06546 0.07150 0.07491 0.07734 0.07750 0.07994 0.08241 0.08428 0.08652 0.08833 0.09223 0.09430 0.09889 0.09979 0.10182 0.10457 0.10631 0.10797 0.11255 0.11501 0.11878 0.12047 0.12307 0.12619 0.12759 0.13216 0.13252 0.13541 0.13884 0.14244 0.14460 0.14636 0.14943 0.15402 0.15686 0.15878 0.16378 0.16546 0.16756 0.17293 0.17614 0.17677 0.17978 0.18150 0.18184 0.18405 0.18723 0.18884 0.19210 0.19268 0.19523 0.19829 0.20360 0.20465 0.20632 0.20943 0.21057 0.21533 0.21867 0.22010 0.22233 0.22588 0.22773 0.23132 0.23235 0.23573 0.23695 0.23875 0.24188 0.24288 0.24502 0.24735 0.25089 0.25341 0.25638 0.25906 0.26149 0.26446 0.26869 0.27061 0.27659 0.27850 0.28259 0.28581 0.28985 0.29119 0.29664 0.29767 0.29897 0.30660 0.31058 0.31064 0.31528 0.32023 0.32241 0.32540 0.32846 0.33034 0.33662 0.34243 0.34511 0.35100 0.35162 0.35438 0.35866 0.36180 0.36851 0.37098 0.37274 0.37613 0.38648 0.39286 0.39578 0.40230 0.40773 0.40812 0.40994 0.41750 0.42162 0.42872 0.43113 0.43987 0.44129 0.45240 0.45903 0.46448 0.46765 0.47506 0.48196 0.49030 0.49686 0.49949 0.51057 0.51138 0.51942 0.52086 0.52633 0.52843 0.53706 0.54083 0.54947 0.55675 0.56553 0.56769 0.57309 0.57533 0.58161 0.58537 0.59276 0.59443 0.59921 0.60305 0.60737 0.61907 0.62189 0.62491 0.63188 0.63879 0.64441 0.65022 0.65261 0.65366 0.65663 0.66247 0.66576 0.66983 0.67333 0.68309 0.68374 0.68832 0.69201 0.70059 0.70356 0.70675 0.70976 0.71433 0.71446 0.72078 0.72588 0.72986 0.73557 0.73875 0.74501 0.74704 0.75376 0.76084 0.76577 0.76879 0.76989 0.77764 0.78725 0.78995 0.79580 0.79832 0.80677 0.81828 0.82497 0.83175 0.84147 0.84577 0.84886 0.85369 0.86114 0.86603 0.87754 0.88071 0.88273 0.89606 0.90300 0.90975 0.91347 0.92138 0.92470 0.93743 0.95562 0.96004 0.96247 0.97000 0.97639 0.97930 0.98435 0.99837 1.00376 1.01442 1.02153 1.02216 1.03322 1.04644 1.05139 1.06159 1.07118 1.07536 1.08081 1.08912 1.09590 1.10571 1.11120 1.11905 1.13267 1.13909 1.14973 1.15953 1.17274 1.18153 1.18383 1.19667 1.20160 1.21086 1.21706 1.22382 1.22882 1.24482 1.25023 1.25566 1.25963 1.26499 1.27539 1.29054 1.29920 1.30279 1.31485 1.33883 1.36635 1.37849 1.39655 1.41438 1.41973 1.42818 1.44480 1.45395 1.45528 1.46014 1.46590 1.48356 1.49173 1.50382 1.50745 1.51570 1.52495 1.52968 1.53717 1.54310 1.54860 1.55223 1.56039 1.56752 1.57748 1.58128 1.58554 1.58961 1.59191 1.59717 1.60108 1.61288 1.61820 1.63051 1.63193 1.63726 1.64343 1.65054 1.65458 1.65727 1.66267 1.66674 1.67689 1.68166 1.68910 1.70002 1.71262 1.72011 1.72618 1.73896 1.74752 1.75243 1.75349 1.76092 1.76632 1.76857 1.77266 1.78313 1.79344 1.79617 1.80845 1.81145 1.82642 1.82800 1.84018 1.84865 1.85941 1.86385 1.87196 1.88340 1.89689 1.90056 1.90815 1.90992 1.92787 1.92966 1.93206 1.93677 1.94355 1.95233 1.96065 1.97091 1.97756 1.98333 1.98943 1.99768 2.01145 2.01540 2.02803 2.03966 2.05028 2.05603 2.06507 2.07004 2.07905 2.08336 2.09390 2.10653 2.11295 2.12261 2.14604 2.15812 2.17690 2.18060 2.19827 2.24238 2.25185 2.27469 2.28441 2.28638 2.29807 2.30719 2.32459 2.34412 2.34574 2.37179 2.37856 2.39234 2.40683 2.41678 2.42901 2.43607 2.44998 2.46671 2.48843 2.49501 2.50453 2.50952 2.51680 2.52032 2.52267 2.53632 2.54117 2.54925 2.56024 2.57280 2.57496 2.58056 2.59669 2.60373 2.61068 2.61857 2.62171 2.62610 2.63307 2.65185 2.65765 2.66680 2.68537 2.69615 2.70519 2.70839 2.71386 2.72467 2.72941 2.74717 2.75236 2.75877 2.76333 2.76599 2.78626 2.78762 2.80086 2.80778 2.82150 2.82357 2.83084 2.84716 2.85592 2.86359 2.87503 2.87812 2.88164 2.89148 2.89738 2.90297 2.91107 2.92304 2.93162 2.93638 2.93738 2.94485 2.95902 2.97028 2.97541 2.98046 2.99676 3.00449 3.01967 3.04204 3.04812 3.09560 3.10340 3.11204 3.13245 3.15711 3.16792 3.18352 3.19671 3.20683 3.27344 3.27876 3.28637 3.36649 3.39842 3.39890 3.41098 3.43725 3.51959 3.52888 3.54160 3.57663 3.61701 3.64345 3.73961 3.77078 3.78709 3.78887 3.79723 3.80033 3.81847 3.83459 3.84163 3.84433 3.85216 3.93328 3.96210 3.98598 4.01897 4.03289 4.11828 4.13674 4.14313 4.15479 4.15983 4.28623 4.29401 4.35790 4.82349 4.83414 5.09336 5.09872 5.11439 5.12343 5.13079 5.14303 5.15786 5.19043 5.21426 5.34291 5.46318 5.51630 7.23769 7.95994 8.02429 8.22806 13.99808 14.02133 14.03332 17.34098 17.40098 17.41434 17.45169 17.47145 17.47848 17.49665 17.55190 17.60481 23.61099 23.79016 23.81117 23.83840 23.88583 23.95119 23.96156 23.96397 23.97117 23.97717 23.98663 24.06405 24.08644 24.18317 35.53766 49.91426 49.91563 49.93025 49.95052 163.38673 189.15113 189.22747 189.34511 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 S S S P O O O O N 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 H H H H H -0.107576 0.453316 0.135475 -0.879709 0.217639 0.129467 -0.142467 -0.096080 -0.186111 -0.431631 -0.329122 -0.007092 -0.111183 0.727558 -0.564594 -0.499206 -0.591954 -0.500477 -0.025270 -0.558443 -0.340052 -0.334550 -0.156895 0.193321 0.189777 0.200017 0.212826 0.216446 0.203471 0.317805 0.158857 0.147297 0.159442 0.148615 0.177984 0.155692 0.146461 0.184317 0.169893 0.151677 0.185282 0.162415 0.164621 0.169862 0.131032 0.125217 0.126631 -0.00000 -2.06795002e+00 -6.78061938e-01 -1.00749145e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.2562 -1.7235 -2.5608 6.0955 -183.0265 -159.6533 -165.7252 -6.2366 -10.5859 -7.8671 -13.5582 9.8150 3.7431 -6.2366 -10.5859 -7.8671 -194.6215 3.7935 -2.8368 7.4645 -28.0503 -44.1503 -2.7199 -9.2376 -5.2288 -0.6239 -7435.5124 -2559.3531 -2255.9247 -90.1756 33.4734 11.2438 -21.6658 -98.0307 -5.8188 -1739.3536 -1605.9425 -781.7132 -28.6290 -20.8354 -2.9146 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2439.9579382 6.637E-9 6.919E-6 -4.2092254,9.1128145,-4.9035892,3.6926564,-9.3224563,6.0006639 C01 [X(C14H24N1O4P1S3)] 1.6169695 -0.6649587 1.6414822 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Gaussian 16 GINC-ESTREMERA APULGAR Optimization bensulide CONF67 gas EM64L-G16RevC.01 135 C1[X(C14H24NO4PS3)] 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 0 373.3228609999998 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Optimization bensulide CONF67 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 32 32 32 31 16 16 16 16 14 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 1 1 1 1 1 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 0 0 0 0 2 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 1 1 1 1 1 13.6000000 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 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 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/unknown_herbicides/bensulide/gaussian/gas/CONF67/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 1 1 1 1 2 2 3 4 4 5 6 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 7 8 9 14 4 11 4 5 6 12 13 10 30 11 24 25 26 27 15 16 28 17 18 29 19 20 31 32 33 34 35 36 37 38 39 40 41 42 21 43 22 44 23 45 23 46 47 1.4614 1.4611 1.6638 1.8026 2.1209 1.8486 1.946 1.6123 1.6145 1.4704 1.48 1.4602 1.0161 1.5289 1.0925 1.0935 1.0921 1.0917 1.5181 1.5191 1.0943 1.5212 1.5172 1.0934 1.3938 1.3918 1.0928 1.0933 1.0915 1.0934 1.0911 1.0931 1.0933 1.0903 1.0923 1.0934 1.0904 1.0929 1.3913 1.0829 1.3925 1.0821 1.395 1.0837 1.393 1.0837 1.0839 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 7 7 8 8 9 4 2 2 2 3 3 5 4 4 1 1 10 9 9 9 11 11 24 2 2 2 10 10 26 5 5 5 15 15 16 6 6 6 17 17 18 1 1 19 12 12 12 31 31 32 12 12 12 34 34 35 13 13 13 37 37 38 13 13 13 40 40 41 14 14 21 14 14 22 19 19 23 20 20 23 21 21 22 1 1 1 1 1 1 2 4 4 4 4 4 4 5 6 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 8 9 14 9 14 14 11 3 5 6 5 6 6 12 13 10 30 30 11 24 25 24 25 25 10 26 27 26 27 27 15 16 28 16 28 28 17 18 29 18 29 29 19 20 20 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 21 43 43 22 44 44 23 45 45 23 46 46 22 47 47 122.5747 105.4044 106.6967 106.05 106.9077 108.6591 102.8775 116.9914 99.7856 102.8626 117.0688 116.095 101.396 121.687 122.8783 122.3224 113.5972 117.7382 114.9396 107.5248 107.9131 109.7346 109.7627 106.6181 112.5902 104.8966 108.3438 109.8105 112.5362 108.3047 106.4377 107.7312 108.1268 114.2451 110.1839 109.8653 110.6593 105.2932 106.3163 113.3005 110.1861 110.7614 119.1879 119.3074 121.501 110.2684 110.0544 110.6063 108.5924 108.6254 108.6412 110.0714 110.3446 110.1499 108.6227 108.5727 109.0365 109.0696 111.6917 110.395 108.3021 108.7583 108.5562 109.3596 111.7813 110.243 108.0334 108.3019 109.0326 118.9748 120.0891 120.9214 118.9739 119.5967 121.4196 120.1284 119.726 120.1437 120.168 119.6998 120.1321 120.2382 119.8474 119.9142 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 7 8 8 14 14 7 7 8 8 9 9 11 11 11 4 4 4 2 3 6 2 3 5 4 4 4 4 4 4 1 1 1 30 30 30 9 9 9 24 24 24 25 25 25 5 5 5 16 16 16 28 28 28 5 5 5 15 15 15 28 28 28 6 6 6 18 18 18 29 29 29 6 6 6 17 17 17 29 29 29 1 1 20 20 1 1 19 19 14 14 43 43 14 14 44 44 19 19 45 45 20 20 46 46 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 9 9 9 9 9 9 14 14 14 14 14 14 4 4 4 11 11 11 5 5 5 6 6 6 12 12 12 13 13 13 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 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 23 23 23 23 10 30 10 30 10 30 19 20 19 20 19 20 3 5 6 10 26 27 12 12 12 13 13 13 15 16 28 17 18 29 11 24 25 11 24 25 2 26 27 2 26 27 2 26 27 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 21 43 21 43 22 44 22 44 23 45 23 45 23 46 23 46 22 47 22 47 21 47 21 47 167.1969 -41.4703 35.8681 -172.799 -78.7498 72.583 -167.4353 11.879 -34.6957 144.6186 79.3612 -101.3245 -41.7017 -169.0078 86.8074 -98.7603 141.8651 26.3598 80.7049 -46.5493 -173.9158 -172.4046 -43.3383 84.6591 -130.3131 106.7425 -11.9468 -66.3611 170.8627 53.2847 102.5108 -19.9931 -134.655 -47.7083 -170.2122 75.1259 69.0506 -174.4729 -53.7488 -169.6422 -53.1657 67.5584 -52.7868 63.6897 -175.5862 -59.8982 -179.6749 60.2729 58.8602 -60.9166 179.0312 -176.9025 63.3208 -56.7314 178.8478 -61.2788 59.1594 60.825 -179.3016 -58.8634 -63.5824 56.291 176.7292 -176.3748 63.9494 -56.9336 -58.3856 -178.0614 61.0556 66.3333 -53.3424 -174.2255 -178.5754 -58.9878 62.4558 60.3598 179.9474 -58.609 -64.0473 55.5403 176.9839 -179.2026 2.1808 1.4987 -177.1179 179.671 -1.4554 -1.0311 177.8425 -0.8823 179.62 177.7225 -1.7753 -0.0537 -179.9054 -178.9059 1.2424 -0.1709 179.9791 179.3248 -0.5253 0.6466 -179.5034 -179.5023 0.3477 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00228 0.00260 0.00307 0.00326 0.00330 0.00370 0.00395 0.00515 0.00687 0.00788 0.00851 0.01076 0.01395 0.01616 0.01704 0.01817 0.02013 0.02266 0.02482 0.02537 0.02795 0.02841 0.03021 0.03499 0.03701 0.03712 0.04164 0.04331 0.04374 0.04428 0.04447 0.04454 0.04459 0.04579 0.04591 0.04631 0.05738 0.05908 0.06353 0.06703 0.06961 0.07083 0.08572 0.08994 0.10633 0.11006 0.11209 0.11508 0.11752 0.11868 0.11888 0.12126 0.12234 0.12286 0.12315 0.12472 0.12511 0.12541 0.12605 0.12681 0.12799 0.13244 0.13538 0.14069 0.14552 0.14655 0.14791 0.14861 0.14899 0.15552 0.15868 0.16188 0.16544 0.17838 0.18198 0.18497 0.18863 0.19012 0.19204 0.19421 0.19489 0.19820 0.19909 0.21660 0.21881 0.23071 0.24532 0.25522 0.26426 0.26726 0.27445 0.27983 0.28441 0.29073 0.29224 0.29733 0.31290 0.31529 0.32208 0.32765 0.33358 0.33365 0.33474 0.33496 0.33556 0.33583 0.33592 0.33664 0.33789 0.33815 0.33884 0.33911 0.34280 0.34317 0.34542 0.34558 0.34655 0.35540 0.35603 0.35803 0.36006 0.36317 0.36554 0.37087 0.39684 0.41349 0.41722 0.44371 0.46471 0.46578 0.50778 0.57835 0.58688 0.60575 1.61662 Angle between quadratic step and forces= 75.63 degrees. 1 2 0.00053812 0.00000018 0.00000007 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 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 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 2.76174 2.76102 3.14412 3.40648 4.00801 3.49342 3.67735 3.04683 3.05100 2.77865 2.79673 2.75943 1.92011 2.88918 2.06458 2.06648 2.06377 2.06296 2.86883 2.87069 2.06795 2.87469 2.86712 2.06627 2.63383 2.63007 2.06507 2.06602 2.06267 2.06619 2.06196 2.06571 2.06603 2.06040 2.06415 2.06629 2.06047 2.06535 2.62920 2.04645 2.63150 2.04495 2.63613 2.04792 2.63234 2.04793 2.04819 2.13933 1.83965 1.86221 1.85092 1.86589 1.89646 1.79555 2.04189 1.74159 1.79529 2.04324 2.02624 1.76969 2.12384 2.14463 2.13493 1.98264 2.05492 2.00607 1.87666 1.88344 1.91523 1.91572 1.86084 1.96507 1.83079 1.89096 1.91655 1.96413 1.89027 1.85769 1.88026 1.88717 1.99395 1.92307 1.91751 1.93137 1.83771 1.85557 1.97747 1.92311 1.93315 2.08022 2.08231 2.12059 1.92455 1.92081 1.93044 1.89529 1.89587 1.89615 1.92111 1.92588 1.92248 1.89582 1.89495 1.90305 1.90362 1.94939 1.92676 1.89023 1.89819 1.89466 1.90869 1.95095 1.92410 1.88554 1.89023 1.90298 2.07650 2.09595 2.11048 2.07649 2.08736 2.11917 2.09664 2.08961 2.09690 2.09733 2.08915 2.09670 2.09855 2.09173 2.09290 2.91814 -0.72379 0.62602 -3.01591 -1.37444 1.26681 -2.92230 0.20733 -0.60555 2.52407 1.38511 -1.76845 -0.72783 -2.94974 1.51508 -1.72369 2.47601 0.46007 1.40857 -0.81244 -3.03540 -3.00903 -0.75640 1.47758 -2.27439 1.86301 -0.20851 -1.15822 2.98212 0.92999 1.78915 -0.34895 -2.35017 -0.83267 -2.97076 1.31119 1.20516 -3.04513 -0.93809 -2.96082 -0.92792 1.17912 -0.92130 1.11160 -3.06456 -1.04542 -3.13592 1.05196 1.02730 -1.06320 3.12468 -3.08753 1.10516 -0.99015 3.12148 -1.06952 1.03253 1.06160 -3.12940 -1.02736 -1.10972 0.98246 3.08451 -3.07832 1.11613 -0.99368 -1.01902 -3.10776 1.06562 1.15773 -0.93100 -3.04081 -3.11673 -1.02953 1.09006 1.05348 3.14068 -1.02292 -1.11784 0.96936 3.08895 -3.12768 0.03806 0.02616 -3.09129 3.13585 -0.02540 -0.01800 3.10394 -0.01540 3.13496 3.10184 -0.03098 -0.00094 -3.13994 -3.12250 0.02168 -0.00298 3.14123 3.12981 -0.00917 0.01129 -3.13293 -3.13291 0.00607 -0.00002 -0.00002 -0.00002 0.00000 -0.00002 -0.00002 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 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7.827856 6.811087 5.166761 7.028507 4.982290 6.441756 9.558397 9.502426 9.161894 8.069323 6.540491 8.150270 6.993774 6.501078 7.824921 7.025051 6.620851 7.884341 4.296821 4.300959 2.478628 2.477522 0.000000 C14H24NO4PS3 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 0 373.3228609999998 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;9;5;6;7;8;4;1;2;3;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nS0S0S0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0449,.8066,.7185;-1.3682,2.2201,-.5295;-.9927,-1.1153,-1.4045;-1.6017,.1628,-.0695;-3.1699,.142,.3045;-.9238,.0418,1.3908;3.1489,.2419,2.0624;4.1057,1.6136,.1201;1.6922,1.7749,.7495;1.392,2.731,-.3126;.3122,2.2823,-1.2976;-4.2109,.0982,-.7331;-.6987,-1.2552,2.067;2.741,-.5732,-.4009;-5.201,1.1982,-.3949;-4.8066,-1.2992,-.732;-2.0239,-1.9137,2.4198;.1524,-.9313,3.2806;2.8591,-.3723,-1.7751;2.4082,-1.8176,.1262;2.6072,-1.436,-2.6358;2.1681,-2.8769,-.7452;2.2606,-2.6857,-2.1219;2.3224,2.9286,-.85;1.0958,3.6731,.1569;.2241,3.0102,-2.1071;.5258,1.3058,-1.7364;-3.7377,.3,-1.6989;-.1443,-1.8782,1.3599;.9099,1.3648,1.2516;-5.634,1.0271,.5938;-6.009,1.2147,-1.1312;-4.7083,2.1722,-.3958;-5.6023,-1.3685,-1.4788;-4.0402,-2.0385,-.9699;-5.2297,-1.5275,.2497;-1.8283,-2.8356,2.974;-2.5987,-2.1655,1.5282;-2.6248,-1.2491,3.0446;.3814,-1.8547,3.8196;1.0954,-.4617,2.9997;-.3902,-.2652,3.9561;3.1646,.5933,-2.1583;2.3591,-1.9476,1.1993;2.6893,-1.2918,-3.7067;1.9066,-3.8505,-.3475;2.065,-3.5111,-2.7966; 0.2962404 0.1456142 0.1391580 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= 682 RedAO= T EigKep= 1.21D-06 NBF= 682 NBsUse= 682 1.00D-06 EigRej= -1.00D+00 NBFU= 682 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= 693 691 692 693 693 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2439.95793823825 -2439.95793823809 0.000000000166 -2439.95793824 2 2.434003409242e+03 -1.174227721929e+04 3.877172854963e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323613232 LenY= 11323115502 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 14511 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= 790000000 NMat= 141 IRICut= 352 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 78.18% of shell-pairs survive, threshold= 0.20 IRatSp=78. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 6.06D-14 1.00D-09 XBig12= 3.03D+02 5.33D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 6.06D-14 1.00D-09 XBig12= 8.31D+01 1.39D+00. 141 vectors produced by pass 2 Test12= 6.06D-14 1.00D-09 XBig12= 8.23D-01 5.35D-02. 141 vectors produced by pass 3 Test12= 6.06D-14 1.00D-09 XBig12= 2.94D-03 4.74D-03. 141 vectors produced by pass 4 Test12= 6.06D-14 1.00D-09 XBig12= 1.14D-05 2.49D-04. 121 vectors produced by pass 5 Test12= 6.06D-14 1.00D-09 XBig12= 1.75D-08 8.93D-06. 38 vectors produced by pass 6 Test12= 6.06D-14 1.00D-09 XBig12= 1.97D-11 3.48D-07. 4 vectors produced by pass 7 Test12= 6.06D-14 1.00D-09 XBig12= 2.48D-14 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 868 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 261.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 263.521 6.240 271.770 -3.700 2.298 249.650 351.906 13.028 454.582 -16.736 11.333 422.475 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT58048.400S 2023-05-23T04:57:42.000 -89.06847 -88.86945 -88.81607 -77.19803 -19.16756 -19.16449 -19.11886 -19.11814 -14.34654 -10.25244 -10.24996 -10.22943 -10.22449 -10.21809 -10.20082 -10.19884 -10.19589 -10.19537 -10.19470 -10.17600 -10.17438 -10.17289 -10.16743 -8.12938 -7.95629 -7.90412 -6.68022 -6.09227 -6.09187 -6.09045 -5.91979 -5.91646 -5.91028 -5.86843 -5.86087 -5.86055 -4.84244 -4.84164 -4.84048 -1.12469 -1.08725 -1.04780 -1.01517 -0.93563 -0.88346 -0.82908 -0.80855 -0.79798 -0.78408 -0.77208 -0.75080 -0.72046 -0.70910 -0.70575 -0.67652 -0.65068 -0.63192 -0.62774 -0.61103 -0.60611 -0.56707 -0.56606 -0.54334 -0.53071 -0.51329 -0.49739 -0.49083 -0.48187 -0.47926 -0.47016 -0.46738 -0.46375 -0.45641 -0.45484 -0.44787 -0.44684 -0.43700 -0.42356 -0.41721 -0.41281 -0.40830 -0.40359 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0.84577 0.84886 0.85369 0.86114 0.86603 0.87754 0.88071 0.88273 0.89606 0.90300 0.90975 0.91347 0.92138 0.92470 0.93743 0.95562 0.96004 0.96247 0.97000 0.97639 0.97930 0.98435 0.99837 1.00376 1.01442 1.02153 1.02216 1.03322 1.04644 1.05139 1.06159 1.07118 1.07536 1.08081 1.08912 1.09590 1.10571 1.11120 1.11905 1.13267 1.13909 1.14973 1.15953 1.17274 1.18153 1.18383 1.19667 1.20160 1.21086 1.21706 1.22382 1.22882 1.24482 1.25023 1.25566 1.25963 1.26499 1.27539 1.29054 1.29920 1.30279 1.31485 1.33883 1.36635 1.37849 1.39655 1.41438 1.41973 1.42818 1.44480 1.45395 1.45528 1.46014 1.46590 1.48356 1.49173 1.50382 1.50745 1.51570 1.52495 1.52968 1.53717 1.54310 1.54860 1.55223 1.56039 1.56752 1.57748 1.58128 1.58554 1.58961 1.59191 1.59717 1.60108 1.61288 1.61820 1.63051 1.63193 1.63726 1.64343 1.65054 1.65458 1.65727 1.66267 1.66674 1.67689 1.68166 1.68910 1.70002 1.71262 1.72011 1.72618 1.73896 1.74752 1.75243 1.75349 1.76092 1.76632 1.76857 1.77266 1.78313 1.79344 1.79617 1.80845 1.81145 1.82642 1.82800 1.84018 1.84865 1.85941 1.86385 1.87196 1.88340 1.89689 1.90056 1.90815 1.90992 1.92787 1.92966 1.93206 1.93677 1.94355 1.95233 1.96065 1.97091 1.97756 1.98333 1.98943 1.99768 2.01145 2.01540 2.02803 2.03966 2.05028 2.05603 2.06507 2.07004 2.07905 2.08336 2.09390 2.10653 2.11295 2.12261 2.14604 2.15812 2.17690 2.18060 2.19827 2.24238 2.25185 2.27469 2.28441 2.28638 2.29807 2.30719 2.32459 2.34412 2.34574 2.37179 2.37856 2.39234 2.40683 2.41678 2.42901 2.43607 2.44998 2.46671 2.48843 2.49501 2.50453 2.50952 2.51680 2.52032 2.52267 2.53632 2.54117 2.54925 2.56024 2.57280 2.57496 2.58056 2.59669 2.60373 2.61068 2.61857 2.62171 2.62610 2.63307 2.65185 2.65765 2.66680 2.68537 2.69615 2.70519 2.70839 2.71386 2.72467 2.72941 2.74717 2.75236 2.75877 2.76333 2.76599 2.78626 2.78762 2.80086 2.80778 2.82150 2.82357 2.83084 2.84716 2.85592 2.86359 2.87503 2.87812 2.88164 2.89148 2.89738 2.90297 2.91107 2.92304 2.93162 2.93638 2.93738 2.94485 2.95902 2.97028 2.97541 2.98046 2.99676 3.00449 3.01967 3.04204 3.04812 3.09560 3.10340 3.11204 3.13245 3.15711 3.16792 3.18352 3.19671 3.20683 3.27344 3.27876 3.28637 3.36649 3.39842 3.39890 3.41098 3.43725 3.51959 3.52888 3.54160 3.57663 3.61701 3.64345 3.73961 3.77078 3.78709 3.78887 3.79723 3.80033 3.81847 3.83459 3.84163 3.84433 3.85216 3.93328 3.96210 3.98598 4.01897 4.03289 4.11828 4.13674 4.14313 4.15479 4.15983 4.28623 4.29401 4.35790 4.82349 4.83414 5.09336 5.09872 5.11439 5.12343 5.13079 5.14303 5.15786 5.19043 5.21426 5.34291 5.46318 5.51630 7.23769 7.95994 8.02429 8.22806 13.99808 14.02133 14.03332 17.34098 17.40098 17.41434 17.45169 17.47145 17.47848 17.49665 17.55190 17.60481 23.61099 23.79016 23.81117 23.83840 23.88583 23.95119 23.96156 23.96397 23.97117 23.97717 23.98663 24.06405 24.08644 24.18317 35.53766 49.91426 49.91563 49.93025 49.95052 163.38672 189.15113 189.22747 189.34511 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 S S S P O O O O N 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 H H H H H -0.107576 0.453316 0.135475 -0.879709 0.217639 0.129467 -0.142467 -0.096080 -0.186111 -0.431631 -0.329122 -0.007092 -0.111183 0.727558 -0.564594 -0.499206 -0.591954 -0.500477 -0.025270 -0.558443 -0.340052 -0.334550 -0.156895 0.193321 0.189777 0.200017 0.212826 0.216446 0.203471 0.317805 0.158857 0.147297 0.159442 0.148615 0.177984 0.155692 0.146461 0.184317 0.169893 0.151677 0.185282 0.162415 0.164621 0.169862 0.131032 0.125217 0.126631 -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 S S S P O O O O N C C C C C C C C C C C C C C -0.107576 0.453316 0.135475 -0.879709 0.217639 0.129467 -0.142467 -0.096080 0.131693 -0.048533 0.083721 0.209354 0.092288 0.727558 -0.098998 -0.016914 -0.091283 -0.001104 0.139351 -0.388581 -0.209020 -0.209333 -0.030264 -0.00000 -2.06795005e+00 -6.78061909e-01 -1.00749158e+00 2.63520559e+02 6.24004470e+00 2.71769713e+02 -3.70016644e+00 2.29757558e+00 2.49649505e+02 -5.4025 -2.2715 -0.0034 -0.0032 -0.0031 2.1990 23.4370 27.9607 39.7615 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.4021 27.9550 39.7609 42.2114 44.1927 59.6706 67.8425 70.4582 83.0023 99.1554 105.5368 122.0016 138.1153 173.9207 184.6045 193.1982 211.5357 230.9766 232.1409 235.1056 249.7777 258.6372 267.5509 270.7869 308.0166 310.8111 326.5475 332.7190 369.0760 373.8597 385.2305 410.1831 414.1087 420.5844 448.8552 465.3566 470.9006 486.3456 492.3546 525.7283 531.8416 553.5441 586.4534 628.2320 641.2317 650.2237 702.6161 711.3750 742.5123 754.1197 771.4539 775.1053 856.1243 885.0940 889.8521 895.3382 930.2507 943.3758 946.3625 951.4625 955.3376 961.3989 966.2580 973.3352 993.9124 1011.7583 1015.8025 1034.5967 1045.3295 1078.7694 1105.2435 1109.2703 1122.1995 1125.4345 1129.9655 1162.6346 1167.1519 1193.8665 1199.9072 1204.0193 1209.8785 1211.9433 1261.6105 1299.1851 1320.0690 1332.4569 1351.1325 1364.6648 1369.1805 1381.2057 1395.6360 1396.7100 1409.9716 1416.8606 1423.6882 1430.6185 1462.1545 1475.7602 1479.8586 1480.6740 1484.2491 1487.5583 1492.0898 1494.2874 1497.3693 1502.5448 1510.4262 1511.1882 1519.6230 1626.3660 1627.0413 3029.3404 3032.9815 3033.9786 3038.1982 3042.4873 3043.1570 3053.4857 3056.6703 3090.5293 3096.3605 3096.9911 3105.1596 3107.3186 3109.9228 3112.0434 3116.1147 3123.4861 3129.8508 3167.2845 3177.7349 3188.3179 3197.0523 3205.3218 3525.4824 5.1191 5.4862 3.5399 3.2094 3.1317 5.8717 4.4504 6.5764 3.7123 4.0838 5.4879 6.6889 5.0017 4.6440 5.5003 6.4833 5.1198 1.2816 3.1901 1.0490 2.1407 1.8506 2.4592 1.2740 6.7712 6.3084 2.8172 3.9231 4.2804 2.9125 3.3774 2.9578 3.7737 3.6256 3.9866 2.9881 3.1238 2.7729 3.8903 2.2426 7.9927 2.8486 4.5549 6.4569 8.1389 5.2742 2.1291 5.2442 3.8472 1.7868 2.4745 4.2994 1.2504 3.2382 2.4525 2.9413 4.2340 1.3710 1.3683 1.4397 1.2473 1.4009 2.1713 5.8003 1.3662 1.3665 4.9756 2.0290 3.1512 3.6333 2.2479 2.2534 1.9857 3.2984 1.7490 2.0305 2.1094 1.1298 1.8667 1.9129 1.1530 1.1561 1.2517 7.5437 1.2271 2.5915 1.8377 1.3509 1.1790 1.2962 1.1546 1.2222 1.3498 1.3388 1.2432 1.2324 1.0873 1.7133 1.2335 1.1249 1.1290 1.0444 1.0553 1.0512 1.0741 1.0760 1.9599 1.0481 1.0550 5.4816 5.5000 1.0351 1.0368 1.0362 1.0368 1.0656 1.0850 1.0597 1.0854 1.0985 1.1023 1.1016 1.1015 1.1007 1.1072 1.1026 1.1025 1.1017 1.1013 1.0862 1.0893 1.0933 1.0956 1.0940 1.0768 0.0017 0.0025 0.0033 0.0034 0.0036 0.0123 0.0121 0.0192 0.0151 0.0237 0.0360 0.0587 0.0562 0.0828 0.1104 0.1426 0.1350 0.0403 0.1013 0.0342 0.0787 0.0729 0.1037 0.0550 0.3785 0.3591 0.1770 0.2559 0.3435 0.2398 0.2953 0.2932 0.3813 0.3779 0.4732 0.3813 0.4081 0.3864 0.5556 0.3652 1.3320 0.5143 0.9230 1.5015 1.9717 1.3138 0.6193 1.5636 1.2497 0.5987 0.8677 1.5219 0.5400 1.4946 1.1442 1.3892 2.1588 0.7189 0.7220 0.7679 0.6707 0.7629 1.1944 3.2376 0.7952 0.8241 3.0249 1.2796 2.0288 2.4912 1.6179 1.6337 1.4733 2.4615 1.3157 1.6171 1.6930 0.9488 1.5835 1.6338 0.9944 1.0005 1.1738 7.5020 1.2598 2.7109 1.9766 1.4822 1.3022 1.4569 1.3250 1.4048 1.5810 1.5835 1.4846 1.4861 1.3695 2.1985 1.5916 1.4531 1.4655 1.3616 1.3843 1.3829 1.4189 1.4312 2.6344 1.4102 1.4354 8.5426 8.5784 5.5964 5.6193 5.6196 5.6387 5.8117 5.9203 5.8213 5.9751 6.1816 6.2268 6.2254 6.2574 6.2618 6.3093 6.2918 6.3077 6.3326 6.3561 6.4197 6.4811 6.5480 6.5980 6.6224 7.8854 0.3499 0.1765 0.3001 0.1708 0.5151 0.0608 1.9262 0.5024 0.4655 3.5315 0.2416 1.6797 0.2916 2.4433 4.3507 0.3250 5.9674 0.8097 0.7296 0.1221 0.8618 0.3278 4.4413 0.2745 4.0724 1.9609 2.7240 1.6290 0.6467 4.7281 3.6833 0.2344 10.6702 1.8142 9.2577 2.4587 8.4166 16.2251 14.8039 70.8379 67.6868 10.7566 127.8309 0.2768 108.8596 3.0268 35.2744 33.3836 39.9595 119.4558 26.6809 95.3183 2.2236 62.0969 65.6901 38.4244 330.1420 9.6887 0.6776 44.7649 0.4644 61.4559 0.5443 307.3894 0.9200 0.2378 4.0144 10.1742 10.0317 95.5558 35.9870 17.9059 44.2475 154.9156 6.3523 9.3198 11.8393 0.0807 8.5969 21.7177 0.9168 4.5586 18.1925 165.0863 29.9465 2.4519 0.2280 1.7004 10.4308 2.1031 10.2426 4.8571 22.2231 19.9517 29.4721 20.5340 2.7538 7.6701 26.7827 6.4205 20.6086 0.8386 9.3923 3.4836 7.9248 4.0178 5.7181 9.8392 4.8834 0.1073 0.1599 11.1349 6.1864 20.4447 29.0106 25.6031 3.9674 13.4315 4.1038 1.7687 1.6805 2.8653 42.2416 28.5607 2.1572 14.8230 18.2940 13.3890 1.9151 0.1446 7.9696 7.8609 5.1640 3.6629 117.8574 0.01 0.05 -0.02 -0.01 0.02 0.05 -0.01 0.06 -0.09 0.00 -0.00 -0.03 0.01 -0.02 -0.00 0.02 -0.06 -0.04 0.06 0.12 0.00 -0.02 0.03 -0.09 0.01 0.04 -0.02 -0.01 0.04 -0.01 -0.03 0.05 0.01 -0.00 0.06 0.01 0.04 -0.09 -0.11 -0.02 -0.00 0.06 0.00 0.03 0.10 -0.01 0.06 -0.09 0.05 -0.11 -0.10 0.07 -0.15 -0.11 -0.07 -0.07 0.04 0.02 0.02 0.13 -0.09 -0.12 0.11 -0.00 -0.03 0.20 -0.06 -0.10 0.18 -0.02 0.04 -0.03 0.00 0.05 -0.01 -0.06 0.06 0.02 -0.03 0.05 -0.01 -0.02 0.13 0.02 0.02 -0.06 -0.15 0.02 0.05 0.00 0.02 -0.04 0.10 -0.01 0.09 0.12 0.00 0.03 0.17 -0.01 0.11 -0.09 -0.01 0.07 -0.16 0.01 -0.02 -0.11 0.07 -0.14 -0.15 0.03 -0.07 -0.10 0.07 -0.14 -0.05 0.10 -0.17 -0.17 0.06 -0.12 -0.11 0.08 -0.19 -0.06 -0.11 -0.09 -0.02 0.07 0.07 0.14 -0.14 -0.17 0.10 0.03 -0.01 0.25 -0.07 -0.13 0.23 -0.02 -0.05 -0.04 -0.03 0.08 0.07 0.12 0.11 0.03 0.03 0.06 0.03 0.01 -0.01 -0.03 -0.02 0.07 0.05 0.02 -0.05 -0.04 -0.04 -0.05 -0.08 -0.01 -0.04 0.01 -0.01 0.04 0.08 -0.03 0.13 0.06 0.06 -0.08 -0.08 -0.00 0.07 0.04 -0.06 -0.05 -0.03 -0.05 -0.17 -0.10 0.17 -0.13 -0.13 0.01 0.05 0.05 0.00 0.07 0.04 -0.12 -0.05 -0.03 -0.00 -0.06 -0.01 -0.13 -0.06 -0.02 -0.01 -0.07 0.01 -0.07 -0.07 0.00 -0.01 0.06 0.08 0.01 0.01 0.15 -0.04 0.19 0.12 -0.05 0.16 -0.01 0.08 -0.02 -0.05 0.00 0.08 0.04 -0.00 -0.03 0.03 -0.08 -0.22 -0.12 -0.02 -0.22 -0.13 -0.13 -0.13 -0.06 0.22 -0.18 -0.17 0.25 -0.06 -0.11 0.15 -0.18 -0.15 0.02 0.05 0.04 0.00 0.06 0.05 0.01 0.04 0.06 0.00 0.07 0.05 0.00 0.07 0.04 0.00 0.07 0.04 -0.17 -0.05 -0.05 0.05 -0.06 -0.01 -0.18 -0.06 -0.02 0.03 -0.08 0.02 -0.08 -0.08 0.01 0.00 -0.02 0.03 0.03 0.04 -0.03 -0.04 0.04 -0.05 0.01 0.05 -0.04 0.02 0.07 0.00 0.04 0.03 -0.05 -0.01 -0.02 0.03 0.01 -0.03 0.04 0.01 -0.00 0.02 0.03 0.01 0.03 0.05 0.03 0.00 -0.02 -0.10 0.05 0.04 0.01 -0.08 -0.01 -0.01 0.03 -0.03 -0.07 -0.08 0.00 -0.11 0.29 0.05 -0.04 -0.16 -0.03 0.01 -0.02 -0.04 -0.00 0.03 0.00 -0.01 0.02 -0.05 0.01 0.02 -0.01 -0.01 0.02 -0.04 0.00 0.02 0.04 0.01 0.04 0.03 0.01 0.03 0.07 0.04 0.01 0.04 0.03 0.00 -0.06 -0.24 -0.00 0.09 0.05 -0.07 -0.00 -0.00 0.00 0.01 0.07 -0.04 -0.06 -0.19 -0.05 -0.05 -0.06 -0.24 -0.03 -0.24 0.34 0.01 -0.13 0.35 0.06 0.02 0.34 0.06 -0.04 -0.16 0.11 -0.06 -0.20 -0.02 -0.08 -0.19 -0.03 -0.00 -0.04 -0.03 0.05 0.03 -0.09 -0.03 -0.03 -0.05 0.00 0.03 0.03 -0.02 0.02 -0.08 0.01 0.02 -0.00 -0.01 0.02 -0.06 0.01 0.02 0.02 -0.00 0.02 0.04 0.01 -0.03 -0.05 0.01 -0.05 0.00 0.02 -0.03 0.01 0.04 0.01 0.02 0.00 -0.04 -0.00 -0.00 0.02 0.04 -0.01 0.03 0.03 0.01 0.00 0.04 -0.01 -0.02 0.05 -0.02 -0.02 -0.03 -0.00 0.05 -0.05 0.00 -0.01 0.01 0.01 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Gaussian 16 23-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C14H24NO4PS3)] 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 0 373.3228609999998 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;9;5;6;7;8;4;1;2;3;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nS0S0S0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5747,.9768,-1.5986;1.7012,1.9779,.3366;.4164,-.8372,1.9037;1.5526,-.1323,.4899;3.1181,-.5138,.548;1.1717,-.5761,-1.015;-2.5317,.0592,-2.7352;-3.5242,2.0843,-1.5171;-1.0606,1.6629,-1.5269;-.7718,2.8329,-.7024;-.0408,2.5343,.6069;3.8928,-.4096,1.7934;.8004,-1.963,-1.3739;-2.8202,-.0337,-.1262;5.1524,.366,1.4521;4.1461,-1.8192,2.2999;1.9862,-2.8992,-1.1963;.3051,-1.8868,-2.806;-3.1629,.5861,1.0742;-2.6776,-1.4152,-.2165;-3.335,-.1964,2.2117;-2.8621,-2.1886,.9268;-3.1831,-1.5812,2.1385;-1.7221,3.3281,-.4896;-.183,3.5311,-1.3037;.0449,3.4476,1.1995;-.5524,1.7814,1.2094;3.2934,.1452,2.5217;-.0104,-2.2486,-.6981;-.3065,1.002,-1.6908;5.7248,-.1604,.6844;5.779,.4736,2.3416;4.9019,1.3608,1.0794;4.7394,-1.7871,3.2177;3.2011,-2.3212,2.5133;4.6948,-2.3957,1.5506;1.703,-3.9014,-1.5291;2.2988,-2.9602,-.1536;2.8341,-2.5571,-1.7939;-.0133,-2.8805,-3.1328;-.5445,-1.2106,-2.9048;1.108,-1.5492,-3.4663;-3.3135,1.658,1.1082;-2.445,-1.8672,-1.1718;-3.5954,.2735,3.1528;-2.7524,-3.2653,.8701;-3.3178,-2.1863,3.0275; oldchk=/home/apulgar/almacen/pesticidas/unknown_herbicides/bensulide/gaussian/g #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 bensulide CONF67 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 32 32 32 31 16 16 16 16 14 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 1 1 1 1 1 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 0 0 0 0 2 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 1 1 1 1 1 13.6000000 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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1.082937 3.406405 2.158002 3.877201 3.401560 2.806224 4.373315 3.806638 2.765731 6.923797 5.425396 4.160189 9.229190 9.251898 8.220847 9.009400 7.761969 8.986743 7.938974 7.376846 7.998872 7.033840 5.656862 7.124674 0.000000 2.878777 5.852476 4.325233 4.663964 5.978104 3.843497 2.482511 4.110713 3.808416 5.011056 5.321397 7.147373 3.253097 2.143771 8.342290 7.449731 4.549862 3.199099 3.402750 1.082141 3.877082 2.163626 3.403662 5.289537 5.854551 6.330105 4.750192 7.114939 2.509483 3.615935 8.550153 9.244333 8.334605 8.419704 6.757568 7.659534 4.633794 4.973478 5.360228 3.284154 2.654471 4.241394 4.287114 0.000000 4.910458 6.236280 4.346130 5.810201 7.244079 6.388904 5.987231 5.009195 5.500555 5.420871 4.922271 7.641223 6.694515 3.383390 8.912135 8.064639 7.754712 7.442375 2.146031 3.879007 1.083710 3.399298 2.153766 5.109554 6.489790 5.209888 3.912877 6.918925 5.834700 5.899936 9.651362 9.411562 8.813965 8.586064 7.303023 8.855523 8.211218 7.492084 8.591955 7.892332 6.943050 8.322088 2.485350 4.960732 0.000000 4.911350 6.899975 4.123657 5.337869 6.491268 5.116991 4.909138 5.908638 5.735361 6.601698 6.407556 7.291432 4.399258 3.382306 8.718388 7.191953 5.182471 4.976178 3.878533 2.146851 3.399555 1.083717 2.151843 6.810492 7.584033 7.279827 5.515726 7.135168 3.318351 5.545284 9.029782 9.430142 8.946061 7.988933 6.247767 7.528596 5.100160 5.162857 6.229541 4.865619 4.831801 6.054055 4.960807 2.493729 4.294684 0.000000 5.653201 7.054956 4.126375 5.863385 7.096899 6.252208 6.234583 6.239725 6.376080 6.751771 6.235597 7.528077 6.031717 3.850606 8.985567 7.508238 6.817693 6.873510 3.394957 3.395318 2.150739 2.149645 1.083853 6.732430 7.827856 6.811087 5.166761 7.028507 4.982290 6.441756 9.558397 9.502426 9.161894 8.069323 6.540491 8.150270 6.993774 6.501078 7.824921 7.025051 6.620851 7.884341 4.296821 4.300959 2.478628 2.477522 0.000000 C14H24NO4PS3 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 0 373.3228609999998 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;9;5;6;7;8;4;1;2;3;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nS0S0S0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0449,.8066,.7185;-1.3682,2.2201,-.5295;-.9927,-1.1153,-1.4045;-1.6017,.1628,-.0695;-3.1699,.142,.3045;-.9238,.0418,1.3908;3.1489,.2419,2.0624;4.1057,1.6136,.1201;1.6922,1.7749,.7495;1.392,2.731,-.3126;.3122,2.2823,-1.2976;-4.2109,.0982,-.7331;-.6987,-1.2552,2.067;2.741,-.5732,-.4009;-5.201,1.1982,-.3949;-4.8066,-1.2992,-.732;-2.0239,-1.9137,2.4198;.1524,-.9313,3.2806;2.8591,-.3723,-1.7751;2.4082,-1.8176,.1262;2.6072,-1.436,-2.6358;2.1681,-2.8769,-.7452;2.2606,-2.6857,-2.1219;2.3224,2.9286,-.85;1.0958,3.6731,.1569;.2241,3.0102,-2.1071;.5258,1.3058,-1.7364;-3.7377,.3,-1.6989;-.1443,-1.8782,1.3599;.9099,1.3648,1.2516;-5.634,1.0271,.5938;-6.009,1.2147,-1.1312;-4.7083,2.1722,-.3958;-5.6023,-1.3685,-1.4788;-4.0402,-2.0385,-.9699;-5.2297,-1.5275,.2497;-1.8283,-2.8356,2.974;-2.5987,-2.1655,1.5282;-2.6248,-1.2491,3.0446;.3814,-1.8547,3.8196;1.0954,-.4617,2.9997;-.3902,-.2652,3.9561;3.1646,.5933,-2.1583;2.3591,-1.9476,1.1993;2.6893,-1.2918,-3.7067;1.9066,-3.8505,-.3475;2.065,-3.5111,-2.7966; 0.2962404 0.1456142 0.1391580 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= 682 RedAO= T EigKep= 1.21D-06 NBF= 682 NBsUse= 682 1.00D-06 EigRej= -1.00D+00 NBFU= 682 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= 693 691 692 693 693 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2439.95793823798 -2439.95793823797 0.000000000008 -2439.95793824 2 2.434003409332e+03 -1.174227721900e+04 3.877172854589e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323613232 LenY= 11323115502 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. PT625S 2023-05-23T04:59:03.000 -89.06847 -88.86945 -88.81607 -77.19803 -19.16756 -19.16449 -19.11886 -19.11814 -14.34654 -10.25244 -10.24996 -10.22943 -10.22449 -10.21809 -10.20082 -10.19884 -10.19589 -10.19537 -10.19470 -10.17600 -10.17438 -10.17289 -10.16743 -8.12938 -7.95629 -7.90412 -6.68022 -6.09227 -6.09187 -6.09045 -5.91979 -5.91646 -5.91028 -5.86843 -5.86087 -5.86055 -4.84244 -4.84164 -4.84048 -1.12469 -1.08725 -1.04780 -1.01517 -0.93563 -0.88346 -0.82908 -0.80855 -0.79798 -0.78408 -0.77208 -0.75080 -0.72046 -0.70910 -0.70575 -0.67652 -0.65068 -0.63192 -0.62774 -0.61103 -0.60611 -0.56707 -0.56606 -0.54334 -0.53071 -0.51329 -0.49739 -0.49083 -0.48187 -0.47926 -0.47016 -0.46738 -0.46375 -0.45641 -0.45484 -0.44787 -0.44684 -0.43700 -0.42356 -0.41721 -0.41281 -0.40830 -0.40359 -0.39947 -0.39755 -0.38928 -0.38803 -0.38369 -0.37853 -0.37322 -0.37063 -0.35293 -0.34964 -0.34763 -0.33763 -0.33027 -0.32780 -0.31655 -0.31393 -0.31325 -0.29822 -0.28178 -0.27721 -0.26483 -0.25530 -0.24734 -0.04901 -0.03796 -0.03028 -0.00709 -0.00489 0.00254 0.00799 0.01160 0.01758 0.01903 0.02312 0.02688 0.02737 0.03014 0.03565 0.03852 0.04238 0.04450 0.04549 0.04655 0.05020 0.05316 0.06175 0.06352 0.06546 0.07150 0.07491 0.07734 0.07750 0.07994 0.08241 0.08428 0.08652 0.08833 0.09223 0.09430 0.09889 0.09979 0.10182 0.10457 0.10631 0.10797 0.11255 0.11501 0.11878 0.12047 0.12307 0.12619 0.12759 0.13216 0.13252 0.13541 0.13884 0.14244 0.14460 0.14636 0.14943 0.15402 0.15686 0.15878 0.16378 0.16546 0.16756 0.17293 0.17614 0.17677 0.17978 0.18150 0.18184 0.18405 0.18723 0.18884 0.19210 0.19268 0.19523 0.19829 0.20360 0.20465 0.20632 0.20943 0.21057 0.21533 0.21867 0.22010 0.22233 0.22588 0.22773 0.23132 0.23235 0.23573 0.23695 0.23875 0.24188 0.24288 0.24502 0.24735 0.25089 0.25341 0.25638 0.25906 0.26149 0.26446 0.26869 0.27061 0.27659 0.27850 0.28259 0.28581 0.28985 0.29119 0.29664 0.29767 0.29897 0.30660 0.31058 0.31064 0.31528 0.32023 0.32241 0.32540 0.32846 0.33034 0.33662 0.34243 0.34511 0.35100 0.35162 0.35438 0.35866 0.36180 0.36851 0.37098 0.37274 0.37613 0.38648 0.39286 0.39578 0.40230 0.40773 0.40812 0.40994 0.41750 0.42162 0.42872 0.43113 0.43987 0.44129 0.45240 0.45903 0.46448 0.46765 0.47506 0.48196 0.49030 0.49686 0.49949 0.51057 0.51138 0.51942 0.52086 0.52633 0.52843 0.53706 0.54083 0.54947 0.55675 0.56553 0.56769 0.57309 0.57533 0.58161 0.58537 0.59276 0.59443 0.59921 0.60305 0.60737 0.61907 0.62189 0.62491 0.63188 0.63879 0.64441 0.65022 0.65261 0.65366 0.65663 0.66247 0.66576 0.66983 0.67333 0.68309 0.68374 0.68832 0.69201 0.70059 0.70356 0.70675 0.70976 0.71433 0.71446 0.72078 0.72588 0.72986 0.73557 0.73875 0.74501 0.74704 0.75376 0.76084 0.76577 0.76879 0.76989 0.77764 0.78725 0.78995 0.79580 0.79832 0.80677 0.81828 0.82497 0.83175 0.84147 0.84577 0.84886 0.85369 0.86114 0.86603 0.87754 0.88071 0.88273 0.89606 0.90300 0.90975 0.91347 0.92138 0.92470 0.93743 0.95562 0.96004 0.96247 0.97000 0.97639 0.97930 0.98435 0.99837 1.00376 1.01442 1.02153 1.02216 1.03322 1.04644 1.05139 1.06159 1.07118 1.07536 1.08081 1.08912 1.09590 1.10571 1.11120 1.11905 1.13267 1.13909 1.14973 1.15953 1.17274 1.18153 1.18383 1.19667 1.20160 1.21086 1.21706 1.22382 1.22882 1.24482 1.25023 1.25566 1.25963 1.26499 1.27539 1.29054 1.29920 1.30279 1.31485 1.33883 1.36635 1.37849 1.39655 1.41438 1.41973 1.42818 1.44480 1.45395 1.45528 1.46014 1.46590 1.48356 1.49173 1.50382 1.50745 1.51570 1.52495 1.52968 1.53717 1.54310 1.54860 1.55223 1.56039 1.56752 1.57748 1.58128 1.58554 1.58961 1.59191 1.59717 1.60108 1.61288 1.61820 1.63051 1.63193 1.63726 1.64343 1.65054 1.65458 1.65727 1.66267 1.66674 1.67689 1.68166 1.68910 1.70002 1.71262 1.72011 1.72618 1.73896 1.74752 1.75243 1.75349 1.76092 1.76632 1.76857 1.77266 1.78313 1.79344 1.79617 1.80845 1.81145 1.82642 1.82800 1.84018 1.84865 1.85941 1.86385 1.87196 1.88340 1.89689 1.90056 1.90815 1.90992 1.92787 1.92966 1.93206 1.93677 1.94355 1.95233 1.96065 1.97091 1.97756 1.98333 1.98943 1.99768 2.01145 2.01540 2.02803 2.03966 2.05028 2.05603 2.06507 2.07004 2.07905 2.08336 2.09390 2.10653 2.11295 2.12261 2.14604 2.15812 2.17690 2.18060 2.19827 2.24238 2.25185 2.27469 2.28441 2.28638 2.29807 2.30719 2.32459 2.34412 2.34574 2.37179 2.37856 2.39234 2.40683 2.41678 2.42901 2.43607 2.44998 2.46671 2.48843 2.49501 2.50453 2.50952 2.51680 2.52032 2.52267 2.53632 2.54117 2.54925 2.56024 2.57280 2.57496 2.58056 2.59669 2.60373 2.61068 2.61857 2.62171 2.62610 2.63307 2.65185 2.65765 2.66680 2.68537 2.69615 2.70519 2.70839 2.71386 2.72467 2.72941 2.74717 2.75236 2.75877 2.76333 2.76599 2.78626 2.78762 2.80086 2.80778 2.82150 2.82357 2.83084 2.84716 2.85592 2.86359 2.87503 2.87812 2.88164 2.89148 2.89738 2.90297 2.91107 2.92304 2.93162 2.93638 2.93738 2.94485 2.95902 2.97028 2.97541 2.98046 2.99676 3.00449 3.01967 3.04204 3.04812 3.09560 3.10340 3.11204 3.13245 3.15711 3.16792 3.18352 3.19671 3.20683 3.27344 3.27876 3.28637 3.36649 3.39842 3.39890 3.41098 3.43725 3.51959 3.52888 3.54160 3.57663 3.61701 3.64345 3.73961 3.77078 3.78709 3.78887 3.79723 3.80033 3.81847 3.83459 3.84163 3.84433 3.85216 3.93328 3.96210 3.98598 4.01897 4.03289 4.11828 4.13674 4.14313 4.15479 4.15983 4.28623 4.29401 4.35790 4.82349 4.83414 5.09336 5.09872 5.11439 5.12343 5.13079 5.14303 5.15786 5.19043 5.21426 5.34291 5.46318 5.51630 7.23769 7.95994 8.02429 8.22806 13.99808 14.02133 14.03332 17.34098 17.40098 17.41434 17.45169 17.47145 17.47848 17.49665 17.55190 17.60481 23.61099 23.79016 23.81117 23.83840 23.88583 23.95119 23.96156 23.96397 23.97117 23.97717 23.98663 24.06405 24.08644 24.18317 35.53766 49.91426 49.91563 49.93025 49.95052 163.38672 189.15113 189.22747 189.34511 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 S S S P O O O O N 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 H H H H H -0.107576 0.453316 0.135475 -0.879709 0.217639 0.129467 -0.142467 -0.096080 -0.186111 -0.431631 -0.329122 -0.007092 -0.111183 0.727558 -0.564594 -0.499206 -0.591954 -0.500477 -0.025270 -0.558443 -0.340052 -0.334550 -0.156895 0.193321 0.189777 0.200017 0.212826 0.216446 0.203471 0.317805 0.158857 0.147297 0.159442 0.148615 0.177984 0.155692 0.146461 0.184317 0.169893 0.151677 0.185282 0.162415 0.164621 0.169862 0.131032 0.125217 0.126631 -0.00000 -5.2562 -1.7235 -2.5608 6.0955 -183.0265 -159.6533 -165.7252 -6.2366 -10.5859 -7.8671 -13.5582 9.8150 3.7431 -6.2366 -10.5859 -7.8671 -194.6215 3.7935 -2.8368 7.4645 -28.0503 -44.1503 -2.7199 -9.2376 -5.2288 -0.6239 -7435.5124 -2559.3531 -2255.9247 -90.1756 33.4735 11.2438 -21.6658 -98.0307 -5.8188 -1739.3536 -1605.9425 -781.7132 -28.6290 -20.8354 -2.9146 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ESTREMERA APULGAR 2023-05-23T00:00:00.000 0 Wavefunction bensulide CONF67 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2439.9579382 RMSD=9.174e-10 Dipole=1.6169695,-0.6649586,1.6414823 Quadrupole=-4.2092263,9.1128147,-4.9035884,3.6926566,-9.3224562,6.0006637 PG=C01 [X(C14H24N1O4P1S3)] 0 -2.5747019516 0.9768279251 -1.5985764819 0 1.7012445134 1.9778713489 0.3365753768 0 0.4163867595 -0.8372338044 1.9037232188 0 1.5526192231 -0.1322972342 0.4899186931 0 3.118079557 -0.513770277 0.5479556629 0 1.1717099194 -0.5760745136 -1.0149523097 0 -2.5317468315 0.0592333086 -2.7352413714 0 -3.5242472815 2.0842773799 -1.5170639699 0 -1.0606240208 1.6628695471 -1.5269443414 0 -0.7718091688 2.8328698834 -0.7023518001 0 -0.0408167543 2.534314586 0.6068535005 0 3.8927770706 -0.4096044892 1.7933726912 0 0.8003606472 -1.9629955727 -1.3739085737 0 -2.8202276047 -0.03372822 -0.1261744683 0 5.1524226097 0.3659903967 1.4521432382 0 4.1461018324 -1.819187855 2.299912899 0 1.9861746018 -2.8991703247 -1.1963191163 0 0.3051209156 -1.8867733613 -2.8059913117 0 -3.1629498177 0.5860839304 1.0742187674 0 -2.677616516 -1.4152255373 -0.216500479 0 -3.3349686817 -0.1964135727 2.2116970134 0 -2.8620540925 -2.1885875828 0.9267536679 0 -3.1830504553 -1.5811638851 2.1385177718 0 -1.7221239331 3.3281130858 -0.4896192868 0 -0.1830014139 3.5311029742 -1.3036800776 0 0.0449243349 3.4476152872 1.1994822767 0 -0.5524216175 1.7813692085 1.2094116425 0 3.2934408484 0.1451807245 2.5217477677 0 -0.010373568 -2.2486226946 -0.6981113137 0 -0.3064516198 1.0019707312 -1.6908193233 0 5.7248123661 -0.1604246347 0.6843908574 0 5.7789528344 0.4735944051 2.3416178064 0 4.901883694 1.3608379482 1.0794271508 0 4.7394262129 -1.7871243944 3.2177479098 0 3.2010759415 -2.3211804842 2.5132689583 0 4.6948231669 -2.3956674427 1.5505756161 0 1.7030388656 -3.9013599967 -1.5291094971 0 2.2987837779 -2.9602325375 -0.1535644603 0 2.834077887 -2.5570768064 -1.7939450113 0 -0.0132576301 -2.8804704454 -3.1327965176 0 -0.5445382757 -1.210620548 -2.9048176606 0 1.1079521564 -1.5491839593 -3.4662943338 0 -3.3135416589 1.6579620256 1.1081544775 0 -2.4450400037 -1.8671899384 -1.1718359122 0 -3.5954464704 0.273500213 3.1528453843 0 -2.7523635452 -3.2652520025 0.8701385193 0 -3.3177710317 -2.1863353371 3.0275369754 Gaussian 16 23-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C14H24NO4PS3)] 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 0 373.3228609999998 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;9;5;6;7;8;4;1;2;3;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nS0S0S0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5747,.9768,-1.5986;1.7012,1.9779,.3366;.4164,-.8372,1.9037;1.5526,-.1323,.4899;3.1181,-.5138,.548;1.1717,-.5761,-1.015;-2.5317,.0592,-2.7352;-3.5242,2.0843,-1.5171;-1.0606,1.6629,-1.5269;-.7718,2.8329,-.7024;-.0408,2.5343,.6069;3.8928,-.4096,1.7934;.8004,-1.963,-1.3739;-2.8202,-.0337,-.1262;5.1524,.366,1.4521;4.1461,-1.8192,2.2999;1.9862,-2.8992,-1.1963;.3051,-1.8868,-2.806;-3.1629,.5861,1.0742;-2.6776,-1.4152,-.2165;-3.335,-.1964,2.2117;-2.8621,-2.1886,.9268;-3.1831,-1.5812,2.1385;-1.7221,3.3281,-.4896;-.183,3.5311,-1.3037;.0449,3.4476,1.1995;-.5524,1.7814,1.2094;3.2934,.1452,2.5217;-.0104,-2.2486,-.6981;-.3065,1.002,-1.6908;5.7248,-.1604,.6844;5.779,.4736,2.3416;4.9019,1.3608,1.0794;4.7394,-1.7871,3.2177;3.2011,-2.3212,2.5133;4.6948,-2.3957,1.5506;1.703,-3.9014,-1.5291;2.2988,-2.9602,-.1536;2.8341,-2.5571,-1.7939;-.0133,-2.8805,-3.1328;-.5445,-1.2106,-2.9048;1.108,-1.5492,-3.4663;-3.3135,1.658,1.1082;-2.445,-1.8672,-1.1718;-3.5954,.2735,3.1528;-2.7524,-3.2653,.8701;-3.3178,-2.1863,3.0275; oldchk=/home/apulgar/almacen/pesticidas/unknown_herbicides/bensulide/gaussian/g #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 bensulide CONF67 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 32 32 32 31 16 16 16 16 14 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 1 1 1 1 1 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 0 0 0 0 2 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 1 1 1 1 1 13.6000000 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 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 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 705 A 682 A 682 1076 705 105 105 2991.2134292088 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0704123624 0.000000 4.799023 0.000000 4.950105 3.468664 0.000000 4.756758 2.120947 1.945971 0.000000 6.263964 2.874088 3.040046 1.612314 0.000000 4.097283 2.937631 3.026117 1.614518 2.496982 0.000000 1.461449 5.570947 5.569124 5.207724 6.559593 4.132627 0.000000 1.461070 5.545545 5.980436 5.892008 7.425272 5.420480 2.563165 0.000000 1.663796 3.346618 4.494614 3.757579 5.148255 3.202861 2.489143 2.499424 0.000000 2.738345 2.815384 4.655437 3.951796 5.281525 3.936482 3.863040 2.966490 1.460229 0.000000 3.702737 1.848636 3.641187 3.108622 4.390093 3.711468 4.847717 4.104613 2.520420 1.528890 0.000000 7.433424 3.553184 3.504331 2.692997 1.470398 3.913899 7.874177 8.496510 6.313148 6.204889 5.054468 0.000000 4.481527 4.389508 3.486782 2.718676 3.341502 1.479966 4.128629 5.924791 4.078429 5.091467 4.985659 4.691240 0.000000 1.802630 4.970350 3.904072 4.417134 5.995697 4.125486 2.626612 2.629860 2.817234 3.570068 3.854517 6.992165 4.288073 0.000000 8.329974 3.969040 4.907312 3.759355 2.393760 4.777041 8.756412 9.330236 7.011334 6.769333 5.690859 1.518121 5.687810 8.137199 0.000000 8.257429 4.924396 3.877109 3.584387 2.414601 4.623924 8.571751 9.414914 7.340269 7.405477 6.272936 1.519106 4.971079 7.589698 2.550764 0.000000 5.998897 5.120204 4.040554 3.269091 3.164465 2.468405 5.615340 7.436557 5.495862 6.380185 6.073128 4.332589 1.521222 5.697146 5.263151 4.249151 0.000000 4.236914 5.173042 4.826523 3.936682 4.587683 2.382589 3.440896 5.665213 4.012628 5.278268 5.595820 6.017263 1.517212 4.514753 6.833958 6.389676 2.538096 0.000000 2.764516 5.112883 3.940249 4.805629 6.398278 4.950204 3.897175 3.014940 3.513587 3.731193 3.709683 7.161834 5.310270 1.393761 8.326865 7.791655 6.619352 5.761820 0.000000 2.764533 5.567174 3.795033 4.476587 5.914990 4.019828 2.922219 3.828155 3.715723 4.681289 4.819698 6.944130 3.706207 1.391773 8.201623 7.284137 4.991301 3.978007 2.430379 0.000000 4.058656 5.797158 3.818136 5.182388 6.671625 5.555678 5.018239 4.375047 4.754684 4.923213 4.569884 7.242980 5.751376 2.399389 8.539850 7.655560 6.872702 6.425322 1.391312 2.795310 0.000000 4.059522 6.207365 3.678152 4.889631 6.221776 4.758327 4.309525 4.966701 4.909125 5.677864 5.510673 7.038718 4.330961 2.398713 8.428152 7.150963 5.340195 4.904638 2.794832 1.392529 2.417330 0.000000 4.569385 6.306351 3.683003 5.219546 6.585853 5.469782 5.183496 5.187982 5.335172 5.776532 5.399703 7.180460 5.324519 2.766772 8.587353 7.334792 6.291197 6.058788 2.414560 2.414355 1.394979 1.392973 0.000000 2.735913 3.771631 5.258463 4.863936 6.266115 4.888039 4.047701 2.418764 2.070425 1.092529 2.158509 7.121074 5.927961 3.555264 7.733305 8.289286 7.282167 6.055604 3.469912 4.846320 4.724475 5.808575 5.756945 0.000000 3.511626 2.941658 5.452437 4.432818 5.539557 4.334457 4.429430 3.647295 2.076142 1.093535 2.159616 6.460099 5.581850 4.587974 6.788170 7.768695 6.787140 5.643455 4.817430 5.645461 6.015576 6.698285 6.854509 1.752940 0.000000 4.560303 2.376584 4.358196 3.948721 5.055823 4.729001 5.796759 4.687995 3.441069 2.159152 1.092098 5.480586 6.038852 4.699597 5.970493 6.765340 7.056203 6.675869 4.300524 5.750170 5.072199 6.347573 6.048986 2.447408 2.514904 0.000000 3.552703 2.424761 2.877106 2.934448 4.379243 3.671235 4.737485 4.044400 2.785670 2.192858 1.091670 4.990107 4.745928 3.197079 5.882811 6.019080 5.842898 5.505825 2.874342 4.094862 3.557916 4.601614 4.369219 2.578241 3.084424 1.770112 0.000000 7.218297 3.266316 3.102343 2.689941 2.088258 4.186908 7.847046 8.158000 6.136218 5.843351 4.526815 1.094313 5.082912 6.664866 2.156067 2.152902 4.980064 6.437678 6.631343 6.751770 6.644444 6.773522 6.713574 6.659976 6.179322 4.817398 4.380639 0.000000 4.217837 4.675838 2.990600 2.886727 3.788089 2.072469 3.979123 5.638441 4.133977 5.138226 4.957857 4.982375 1.093423 3.623279 6.173675 5.142845 2.158154 2.161858 4.595155 2.835610 4.871497 3.282662 4.307882 5.837255 5.813927 6.004252 4.491469 5.197401 0.000000 2.270264 3.015552 4.101939 3.081936 4.363141 2.265388 2.632776 3.399380 1.016080 2.132092 2.774516 5.636103 3.180643 3.136854 6.331034 6.611362 4.551875 3.156338 3.997246 3.693085 5.083077 4.854117 5.441620 2.976230 2.561567 3.802432 3.013188 5.607052 3.411670 0.000000 8.682581 4.569725 5.488554 4.176818 2.634108 4.877630 8.939402 9.768838 7.365905 7.286217 6.364755 2.155988 5.633479 8.584333 1.092788 2.802451 5.001521 6.673538 8.927573 8.543240 9.187687 8.826464 9.136903 8.306928 7.244451 6.748659 6.591652 3.062816 6.258134 6.585509 0.000000 9.249969 4.786517 5.537792 4.653793 3.357433 5.796124 9.747509 10.199669 7.947324 7.598975 6.412932 2.153665 6.672967 8.960652 1.093290 2.815101 6.186898 7.876043 9.031975 9.034665 9.139440 9.151833 9.196781 8.510601 7.627677 6.559600 6.563419 2.513578 7.082847 7.319281 1.775194 0.000000 7.951006 3.343150 5.062674 3.714101 2.641699 4.695982 8.456047 8.846740 6.514284 6.126370 5.102025 2.159278 5.821445 7.939099 1.091517 3.489034 5.641635 6.839129 8.101963 8.175254 8.458889 8.538177 8.668518 7.085870 6.020408 5.287637 5.472037 2.478951 6.349655 5.910144 1.774121 1.774705 0.000000 9.183294 5.630888 4.617101 4.509462 3.373127 5.666656 9.576903 10.280783 8.249554 8.190558 6.952865 2.154813 6.052312 8.450123 2.814930 1.093381 5.319871 7.480537 8.524927 8.181986 8.290860 7.949360 7.998299 9.036695 8.541496 7.315343 6.691130 2.511791 6.173130 7.571920 3.167812 2.638005 3.808999 0.000000 7.819446 5.046715 3.213742 3.406254 2.671344 4.428551 8.128868 8.993421 7.096342 7.258668 6.141671 2.156577 4.582781 6.960977 3.486349 1.091142 3.946023 6.072050 7.143100 6.544572 6.879350 6.268665 6.437789 8.072778 7.763395 6.705694 5.711366 2.468105 4.542206 6.404720 3.792480 3.806006 4.301849 1.774268 0.000000 8.610278 5.437201 4.567105 4.015132 2.651962 4.722836 8.753175 9.850555 7.685572 7.892867 6.900842 2.155615 4.889443 8.053958 2.801043 1.093129 3.890466 6.205492 8.417978 7.644390 8.351728 7.585409 7.941661 8.837492 8.189417 7.475880 6.715475 3.059895 5.217000 6.860272 2.609112 3.167609 3.791594 1.775325 1.778653 0.000000 6.488498 6.168156 4.777937 4.278427 4.218092 3.406493 5.922370 7.946856 6.212768 7.222067 7.001520 5.293978 2.143868 6.114470 6.244709 4.996540 1.093297 2.764627 7.112828 5.205185 7.287097 5.459389 6.535187 8.067066 7.671341 8.012615 6.699255 5.942501 2.521484 5.301590 5.921895 7.122909 6.687884 6.018496 4.591504 4.549983 0.000000 6.429570 4.998216 3.504708 2.994670 2.673678 2.774256 6.254299 7.823931 5.877488 6.579494 6.020134 3.582887 2.174625 5.896563 4.667474 3.276296 1.090317 3.487460 6.626790 5.211100 6.706141 5.328862 6.099670 7.471541 7.044108 6.926120 5.698233 4.217847 2.476919 4.984923 4.503195 5.488960 5.193077 4.324195 2.886957 2.993966 1.769960 0.000000 6.463865 5.136943 4.740869 3.568995 3.120939 2.700864 6.043442 7.877000 5.748734 6.576133 6.320690 4.312926 2.159947 6.412481 4.945314 4.361830 1.092302 2.805204 7.353242 5.845591 7.724962 6.323283 7.254137 7.556170 6.812420 7.266107 6.269820 5.112574 3.063805 4.747671 4.499159 5.912710 5.280355 5.416664 4.329252 3.830698 1.776650 1.771983 0.000000 4.877866 6.211243 5.452150 4.809209 5.380937 3.346588 3.891362 6.291769 4.931296 6.254976 6.580702 6.754956 2.144160 5.002279 7.631870 6.923938 2.783527 1.093435 6.295756 4.213138 6.841165 5.007424 6.286695 6.960827 6.669539 7.669204 6.393608 7.215448 2.515339 4.151941 7.409117 8.646888 7.738872 8.007048 6.520951 6.658456 2.561191 3.771965 3.162977 0.000000 3.257723 5.071159 4.917810 4.133411 5.081537 2.630541 2.364378 4.654125 3.228285 4.610024 5.158499 6.511865 2.172212 3.779510 7.343308 7.032900 3.489223 1.090353 5.090870 3.437868 5.915559 4.583474 5.703883 5.274466 5.017798 6.236337 5.087136 6.783502 2.496464 2.534963 7.300006 8.387384 7.221504 8.107925 6.679718 6.978952 3.766199 4.326086 3.802898 1.767097 0.000000 4.840563 5.220530 5.460973 4.225745 4.607266 2.638197 4.045844 6.201517 4.333715 5.511377 5.880915 6.059537 2.154978 5.374347 6.649561 6.523220 2.783258 1.092934 6.589099 4.990955 7.335470 5.955557 7.058870 6.376359 5.670342 6.918634 5.975923 6.595747 3.066383 3.414856 6.361779 7.722805 6.597403 7.610561 6.382188 6.225043 3.104762 3.792534 2.606168 1.772190 1.777809 0.000000 2.887251 5.083872 4.557554 5.221759 6.811461 5.442057 4.235425 2.667942 3.466902 3.334478 3.424912 7.528306 6.016325 2.151451 8.570885 8.316077 7.359691 6.401594 1.082937 3.406405 2.158002 3.877201 3.401560 2.806224 4.373315 3.806638 2.765731 6.923797 5.425396 4.160189 9.229190 9.251898 8.220847 9.009400 7.761969 8.986743 7.938974 7.376846 7.998872 7.033840 5.656862 7.124674 0.000000 2.878777 5.852476 4.325233 4.663964 5.978104 3.843497 2.482511 4.110713 3.808416 5.011056 5.321397 7.147373 3.253097 2.143771 8.342290 7.449731 4.549862 3.199099 3.402750 1.082141 3.877082 2.163626 3.403662 5.289537 5.854551 6.330105 4.750192 7.114939 2.509483 3.615935 8.550153 9.244333 8.334605 8.419704 6.757568 7.659534 4.633794 4.973478 5.360228 3.284154 2.654471 4.241394 4.287114 0.000000 4.910458 6.236280 4.346130 5.810201 7.244079 6.388904 5.987231 5.009195 5.500555 5.420871 4.922271 7.641223 6.694515 3.383390 8.912135 8.064639 7.754712 7.442375 2.146031 3.879007 1.083710 3.399298 2.153766 5.109554 6.489790 5.209888 3.912877 6.918925 5.834700 5.899936 9.651362 9.411562 8.813965 8.586064 7.303023 8.855523 8.211218 7.492084 8.591955 7.892332 6.943050 8.322088 2.485350 4.960732 0.000000 4.911350 6.899975 4.123657 5.337869 6.491268 5.116991 4.909138 5.908638 5.735361 6.601698 6.407556 7.291432 4.399258 3.382306 8.718388 7.191953 5.182471 4.976178 3.878533 2.146851 3.399555 1.083717 2.151843 6.810492 7.584033 7.279827 5.515726 7.135168 3.318351 5.545284 9.029782 9.430142 8.946061 7.988933 6.247767 7.528596 5.100160 5.162857 6.229541 4.865619 4.831801 6.054055 4.960807 2.493729 4.294684 0.000000 5.653201 7.054956 4.126375 5.863385 7.096899 6.252208 6.234583 6.239725 6.376080 6.751771 6.235597 7.528077 6.031717 3.850606 8.985567 7.508238 6.817693 6.873510 3.394957 3.395318 2.150739 2.149645 1.083853 6.732430 7.827856 6.811087 5.166761 7.028507 4.982290 6.441756 9.558397 9.502426 9.161894 8.069323 6.540491 8.150270 6.993774 6.501078 7.824921 7.025051 6.620851 7.884341 4.296821 4.300959 2.478628 2.477522 0.000000 C14H24NO4PS3 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 0 373.3228609999998 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;9;5;6;7;8;4;1;2;3;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nS0S0S0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0449,.8066,.7185;-1.3682,2.2201,-.5295;-.9927,-1.1153,-1.4045;-1.6017,.1628,-.0695;-3.1699,.142,.3045;-.9238,.0418,1.3908;3.1489,.2419,2.0624;4.1057,1.6136,.1201;1.6922,1.7749,.7495;1.392,2.731,-.3126;.3122,2.2823,-1.2976;-4.2109,.0982,-.7331;-.6987,-1.2552,2.067;2.741,-.5732,-.4009;-5.201,1.1982,-.3949;-4.8066,-1.2992,-.732;-2.0239,-1.9137,2.4198;.1524,-.9313,3.2806;2.8591,-.3723,-1.7751;2.4082,-1.8176,.1262;2.6072,-1.436,-2.6358;2.1681,-2.8769,-.7452;2.2606,-2.6857,-2.1219;2.3224,2.9286,-.85;1.0958,3.6731,.1569;.2241,3.0102,-2.1071;.5258,1.3058,-1.7364;-3.7377,.3,-1.6989;-.1443,-1.8782,1.3599;.9099,1.3648,1.2516;-5.634,1.0271,.5938;-6.009,1.2147,-1.1312;-4.7083,2.1722,-.3958;-5.6023,-1.3685,-1.4788;-4.0402,-2.0385,-.9699;-5.2297,-1.5275,.2497;-1.8283,-2.8356,2.974;-2.5987,-2.1655,1.5282;-2.6248,-1.2491,3.0446;.3814,-1.8547,3.8196;1.0954,-.4617,2.9997;-.3902,-.2652,3.9561;3.1646,.5933,-2.1583;2.3591,-1.9476,1.1993;2.6893,-1.2918,-3.7067;1.9066,-3.8505,-.3475;2.065,-3.5111,-2.7966; 0.2962404 0.1456142 0.1391580 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= 682 RedAO= T EigKep= 1.21D-06 NBF= 682 NBsUse= 682 1.00D-06 EigRej= -1.00D+00 NBFU= 682 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= 693 691 692 693 693 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2439.95793823797 -2439.95793823811 -0.000000000131 -2439.95793824 2 2.434003409332e+03 -1.174227721900e+04 3.877172854588e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323613232 LenY= 11323115502 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 4.7163 262.89 0.0021 0.000 105 106 0.69473 -2439.78461786 2 Singlet-A 4.7625 260.33 0.0055 0.000 104 107 -0.12048 105 107 0.57707 105 108 0.34866 3 Singlet-A 4.9000 253.03 0.0012 0.000 104 106 0.70399 4 Singlet-A 5.0951 243.34 0.0208 0.000 104 107 0.63533 104 108 0.19888 105 107 0.15433 5 Singlet-A 5.1087 242.69 0.0003 0.000 101 106 -0.13843 102 106 0.22510 103 106 0.17984 103 107 -0.15706 104 107 0.11327 105 107 -0.28167 105 108 0.49638 6 Singlet-A 5.2048 238.21 0.0077 0.000 101 106 0.14462 102 106 -0.31335 103 106 -0.21120 103 107 0.36402 103 108 -0.15498 105 107 -0.22337 105 108 0.30810 7 Singlet-A 5.3244 232.86 0.0507 0.000 101 106 0.18692 102 106 -0.12438 103 106 0.56142 103 107 0.14573 104 107 -0.13204 104 108 0.26350 8 Singlet-A 5.3429 232.06 0.0307 0.000 101 106 -0.10192 103 106 -0.24255 103 108 0.10176 104 107 -0.19715 104 108 0.59257 9 Singlet-A 5.4519 227.41 0.0132 0.000 101 107 0.27676 101 108 0.18243 102 107 0.23882 102 108 0.11033 103 107 0.34929 103 108 0.37140 104 108 -0.10024 105 108 -0.10845 10 Singlet-A 5.7197 216.77 0.0106 0.000 101 106 0.32685 101 107 -0.11211 101 108 -0.16542 102 106 0.34415 102 107 -0.28684 102 108 -0.12054 103 107 0.22692 103 108 0.22045 PT21154.400S 2023-05-23T05:43:11.000 -89.06847 -88.86945 -88.81607 -77.19803 -19.16756 -19.16449 -19.11886 -19.11814 -14.34654 -10.25244 -10.24996 -10.22943 -10.22449 -10.21809 -10.20082 -10.19884 -10.19589 -10.19537 -10.19470 -10.17600 -10.17438 -10.17289 -10.16743 -8.12938 -7.95629 -7.90412 -6.68022 -6.09227 -6.09187 -6.09045 -5.91979 -5.91646 -5.91028 -5.86843 -5.86087 -5.86055 -4.84244 -4.84164 -4.84048 -1.12469 -1.08725 -1.04780 -1.01517 -0.93563 -0.88346 -0.82908 -0.80855 -0.79798 -0.78408 -0.77208 -0.75080 -0.72046 -0.70910 -0.70575 -0.67652 -0.65068 -0.63192 -0.62774 -0.61103 -0.60611 -0.56707 -0.56606 -0.54334 -0.53071 -0.51329 -0.49739 -0.49083 -0.48187 -0.47926 -0.47016 -0.46738 -0.46375 -0.45641 -0.45484 -0.44787 -0.44684 -0.43700 -0.42356 -0.41721 -0.41281 -0.40830 -0.40359 -0.39947 -0.39755 -0.38928 -0.38803 -0.38369 -0.37853 -0.37322 -0.37063 -0.35293 -0.34964 -0.34763 -0.33763 -0.33027 -0.32780 -0.31655 -0.31393 -0.31325 -0.29822 -0.28178 -0.27721 -0.26483 -0.25530 -0.24734 -0.04901 -0.03796 -0.03028 -0.00709 -0.00489 0.00254 0.00799 0.01160 0.01758 0.01903 0.02312 0.02688 0.02737 0.03014 0.03565 0.03852 0.04238 0.04450 0.04549 0.04655 0.05020 0.05316 0.06175 0.06352 0.06546 0.07150 0.07491 0.07734 0.07750 0.07994 0.08241 0.08428 0.08652 0.08833 0.09223 0.09430 0.09889 0.09979 0.10182 0.10457 0.10631 0.10797 0.11255 0.11501 0.11878 0.12047 0.12307 0.12619 0.12759 0.13216 0.13252 0.13541 0.13884 0.14244 0.14460 0.14636 0.14943 0.15402 0.15686 0.15878 0.16378 0.16546 0.16756 0.17293 0.17614 0.17677 0.17978 0.18150 0.18184 0.18405 0.18723 0.18884 0.19210 0.19268 0.19523 0.19829 0.20360 0.20465 0.20632 0.20943 0.21057 0.21533 0.21867 0.22010 0.22233 0.22588 0.22773 0.23132 0.23235 0.23573 0.23695 0.23875 0.24188 0.24288 0.24502 0.24735 0.25089 0.25341 0.25638 0.25906 0.26149 0.26446 0.26869 0.27061 0.27659 0.27850 0.28259 0.28581 0.28985 0.29119 0.29664 0.29767 0.29897 0.30660 0.31058 0.31064 0.31528 0.32023 0.32241 0.32540 0.32846 0.33034 0.33662 0.34243 0.34511 0.35100 0.35162 0.35438 0.35866 0.36180 0.36851 0.37098 0.37274 0.37613 0.38648 0.39286 0.39578 0.40230 0.40773 0.40812 0.40994 0.41750 0.42162 0.42872 0.43113 0.43987 0.44129 0.45240 0.45903 0.46448 0.46765 0.47506 0.48196 0.49030 0.49686 0.49949 0.51057 0.51138 0.51942 0.52086 0.52633 0.52843 0.53706 0.54083 0.54947 0.55675 0.56553 0.56769 0.57309 0.57533 0.58161 0.58537 0.59276 0.59443 0.59921 0.60305 0.60737 0.61907 0.62189 0.62491 0.63188 0.63879 0.64441 0.65022 0.65261 0.65366 0.65663 0.66247 0.66576 0.66983 0.67333 0.68309 0.68374 0.68832 0.69201 0.70059 0.70356 0.70675 0.70976 0.71433 0.71446 0.72078 0.72588 0.72986 0.73557 0.73875 0.74501 0.74704 0.75376 0.76084 0.76577 0.76879 0.76989 0.77764 0.78725 0.78995 0.79580 0.79832 0.80677 0.81828 0.82497 0.83175 0.84147 0.84577 0.84886 0.85369 0.86114 0.86603 0.87754 0.88071 0.88273 0.89606 0.90300 0.90975 0.91347 0.92138 0.92470 0.93743 0.95562 0.96004 0.96247 0.97000 0.97639 0.97930 0.98435 0.99837 1.00376 1.01442 1.02153 1.02216 1.03322 1.04644 1.05139 1.06159 1.07118 1.07536 1.08081 1.08912 1.09590 1.10571 1.11120 1.11905 1.13267 1.13909 1.14973 1.15953 1.17274 1.18153 1.18383 1.19667 1.20160 1.21086 1.21706 1.22382 1.22882 1.24482 1.25023 1.25566 1.25963 1.26499 1.27539 1.29054 1.29920 1.30279 1.31485 1.33883 1.36635 1.37849 1.39655 1.41438 1.41973 1.42818 1.44480 1.45395 1.45528 1.46014 1.46590 1.48356 1.49173 1.50382 1.50745 1.51570 1.52495 1.52968 1.53717 1.54310 1.54860 1.55223 1.56039 1.56752 1.57748 1.58128 1.58554 1.58961 1.59191 1.59717 1.60108 1.61288 1.61820 1.63051 1.63193 1.63726 1.64343 1.65054 1.65458 1.65727 1.66267 1.66674 1.67689 1.68166 1.68910 1.70002 1.71262 1.72011 1.72618 1.73896 1.74752 1.75243 1.75349 1.76092 1.76632 1.76857 1.77266 1.78313 1.79344 1.79617 1.80845 1.81145 1.82642 1.82800 1.84018 1.84865 1.85941 1.86385 1.87196 1.88340 1.89689 1.90056 1.90815 1.90992 1.92787 1.92966 1.93206 1.93677 1.94355 1.95233 1.96065 1.97091 1.97756 1.98333 1.98943 1.99768 2.01145 2.01540 2.02803 2.03966 2.05028 2.05603 2.06507 2.07004 2.07905 2.08336 2.09390 2.10653 2.11295 2.12261 2.14604 2.15812 2.17690 2.18060 2.19827 2.24238 2.25185 2.27469 2.28441 2.28638 2.29807 2.30719 2.32459 2.34412 2.34574 2.37179 2.37856 2.39234 2.40683 2.41678 2.42901 2.43607 2.44998 2.46671 2.48843 2.49501 2.50453 2.50952 2.51680 2.52032 2.52267 2.53632 2.54117 2.54925 2.56024 2.57280 2.57496 2.58056 2.59669 2.60373 2.61068 2.61857 2.62171 2.62610 2.63307 2.65185 2.65765 2.66680 2.68537 2.69615 2.70519 2.70839 2.71386 2.72467 2.72941 2.74717 2.75236 2.75877 2.76333 2.76599 2.78626 2.78762 2.80086 2.80778 2.82150 2.82357 2.83084 2.84716 2.85592 2.86359 2.87503 2.87812 2.88164 2.89148 2.89738 2.90297 2.91107 2.92304 2.93162 2.93638 2.93738 2.94485 2.95902 2.97028 2.97541 2.98046 2.99676 3.00449 3.01967 3.04204 3.04812 3.09560 3.10340 3.11204 3.13245 3.15711 3.16792 3.18352 3.19671 3.20683 3.27344 3.27876 3.28637 3.36649 3.39842 3.39890 3.41098 3.43725 3.51959 3.52888 3.54160 3.57663 3.61701 3.64345 3.73961 3.77078 3.78709 3.78887 3.79723 3.80033 3.81847 3.83459 3.84163 3.84433 3.85216 3.93328 3.96210 3.98598 4.01897 4.03289 4.11828 4.13674 4.14313 4.15479 4.15983 4.28623 4.29401 4.35790 4.82349 4.83414 5.09336 5.09872 5.11439 5.12343 5.13079 5.14303 5.15786 5.19043 5.21426 5.34291 5.46318 5.51630 7.23769 7.95994 8.02429 8.22806 13.99808 14.02133 14.03332 17.34098 17.40098 17.41434 17.45169 17.47145 17.47848 17.49665 17.55190 17.60481 23.61099 23.79016 23.81117 23.83840 23.88583 23.95119 23.96156 23.96397 23.97117 23.97717 23.98663 24.06405 24.08644 24.18317 35.53766 49.91426 49.91563 49.93025 49.95052 163.38672 189.15113 189.22747 189.34511 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 S S S P O O O O N 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 H H H H H -0.107576 0.453316 0.135475 -0.879709 0.217639 0.129467 -0.142467 -0.096080 -0.186111 -0.431631 -0.329122 -0.007092 -0.111183 0.727558 -0.564594 -0.499206 -0.591954 -0.500477 -0.025270 -0.558443 -0.340052 -0.334550 -0.156895 0.193321 0.189777 0.200017 0.212826 0.216446 0.203471 0.317805 0.158857 0.147297 0.159442 0.148615 0.177984 0.155692 0.146461 0.184317 0.169893 0.151677 0.185282 0.162415 0.164621 0.169862 0.131032 0.125217 0.126631 -0.00000 -5.2562 -1.7235 -2.5608 6.0955 -183.0265 -159.6533 -165.7252 -6.2366 -10.5859 -7.8671 -13.5582 9.8150 3.7431 -6.2366 -10.5859 -7.8671 -194.6215 3.7935 -2.8368 7.4645 -28.0503 -44.1503 -2.7199 -9.2376 -5.2288 -0.6239 -7435.5124 -2559.3531 -2255.9247 -90.1756 33.4735 11.2438 -21.6658 -98.0307 -5.8188 -1739.3536 -1605.9425 -781.7132 -28.6290 -20.8354 -2.9146 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ESTREMERA APULGAR 2023-05-23T00:00:00.000 0 Electronic spectrum bensulideCONF67 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2439.9579382 RMSD=9.056e-10 PG=C01 [X(C14H24N1O4P1S3)] 0 -2.5747019516 0.9768279251 -1.5985764819 0 1.7012445134 1.9778713489 0.3365753768 0 0.4163867595 -0.8372338044 1.9037232188 0 1.5526192231 -0.1322972342 0.4899186931 0 3.118079557 -0.513770277 0.5479556629 0 1.1717099194 -0.5760745136 -1.0149523097 0 -2.5317468315 0.0592333086 -2.7352413714 0 -3.5242472815 2.0842773799 -1.5170639699 0 -1.0606240208 1.6628695471 -1.5269443414 0 -0.7718091688 2.8328698834 -0.7023518001 0 -0.0408167543 2.534314586 0.6068535005 0 3.8927770706 -0.4096044892 1.7933726912 0 0.8003606472 -1.9629955727 -1.3739085737 0 -2.8202276047 -0.03372822 -0.1261744683 0 5.1524226097 0.3659903967 1.4521432382 0 4.1461018324 -1.819187855 2.299912899 0 1.9861746018 -2.8991703247 -1.1963191163 0 0.3051209156 -1.8867733613 -2.8059913117 0 -3.1629498177 0.5860839304 1.0742187674 0 -2.677616516 -1.4152255373 -0.216500479 0 -3.3349686817 -0.1964135727 2.2116970134 0 -2.8620540925 -2.1885875828 0.9267536679 0 -3.1830504553 -1.5811638851 2.1385177718 0 -1.7221239331 3.3281130858 -0.4896192868 0 -0.1830014139 3.5311029742 -1.3036800776 0 0.0449243349 3.4476152872 1.1994822767 0 -0.5524216175 1.7813692085 1.2094116425 0 3.2934408484 0.1451807245 2.5217477677 0 -0.010373568 -2.2486226946 -0.6981113137 0 -0.3064516198 1.0019707312 -1.6908193233 0 5.7248123661 -0.1604246347 0.6843908574 0 5.7789528344 0.4735944051 2.3416178064 0 4.901883694 1.3608379482 1.0794271508 0 4.7394262129 -1.7871243944 3.2177479098 0 3.2010759415 -2.3211804842 2.5132689583 0 4.6948231669 -2.3956674427 1.5505756161 0 1.7030388656 -3.9013599967 -1.5291094971 0 2.2987837779 -2.9602325375 -0.1535644603 0 2.834077887 -2.5570768064 -1.7939450113 0 -0.0132576301 -2.8804704454 -3.1327965176 0 -0.5445382757 -1.210620548 -2.9048176606 0 1.1079521564 -1.5491839593 -3.4662943338 0 -3.3135416589 1.6579620256 1.1081544775 0 -2.4450400037 -1.8671899384 -1.1718359122 0 -3.5954464704 0.273500213 3.1528453843 0 -2.7523635452 -3.2652520025 0.8701385193 0 -3.3177710317 -2.1863353371 3.0275369754 Gaussian 16 23-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C14H24NO4PS3)] 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 0 373.3228609999998 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;9;5;6;7;8;4;1;2;3;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nS0S0S0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5747,.9768,-1.5986;1.7012,1.9779,.3366;.4164,-.8372,1.9037;1.5526,-.1323,.4899;3.1181,-.5138,.548;1.1717,-.5761,-1.015;-2.5317,.0592,-2.7352;-3.5242,2.0843,-1.5171;-1.0606,1.6629,-1.5269;-.7718,2.8329,-.7024;-.0408,2.5343,.6069;3.8928,-.4096,1.7934;.8004,-1.963,-1.3739;-2.8202,-.0337,-.1262;5.1524,.366,1.4521;4.1461,-1.8192,2.2999;1.9862,-2.8992,-1.1963;.3051,-1.8868,-2.806;-3.1629,.5861,1.0742;-2.6776,-1.4152,-.2165;-3.335,-.1964,2.2117;-2.8621,-2.1886,.9268;-3.1831,-1.5812,2.1385;-1.7221,3.3281,-.4896;-.183,3.5311,-1.3037;.0449,3.4476,1.1995;-.5524,1.7814,1.2094;3.2934,.1452,2.5217;-.0104,-2.2486,-.6981;-.3065,1.002,-1.6908;5.7248,-.1604,.6844;5.779,.4736,2.3416;4.9019,1.3608,1.0794;4.7394,-1.7871,3.2177;3.2011,-2.3212,2.5133;4.6948,-2.3957,1.5506;1.703,-3.9014,-1.5291;2.2988,-2.9602,-.1536;2.8341,-2.5571,-1.7939;-.0133,-2.8805,-3.1328;-.5445,-1.2106,-2.9048;1.108,-1.5492,-3.4663;-3.3135,1.658,1.1082;-2.445,-1.8672,-1.1718;-3.5954,.2735,3.1528;-2.7524,-3.2653,.8701;-3.3178,-2.1863,3.0275; oldchk=/home/apulgar/almacen/pesticidas/unknown_herbicides/bensulide/gaussian/g #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 bensulide CONF67 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 32 32 32 31 16 16 16 16 14 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 1 1 1 1 1 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 0 0 0 0 2 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 1 1 1 1 1 13.6000000 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 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 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 1283 A 1145 A 1145 1654 1283 105 105 2991.2134292088 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0704123624 0.000000 4.799023 0.000000 4.950105 3.468664 0.000000 4.756758 2.120947 1.945971 0.000000 6.263964 2.874088 3.040046 1.612314 0.000000 4.097283 2.937631 3.026117 1.614518 2.496982 0.000000 1.461449 5.570947 5.569124 5.207724 6.559593 4.132627 0.000000 1.461070 5.545545 5.980436 5.892008 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8.322088 2.485350 4.960732 0.000000 4.911350 6.899975 4.123657 5.337869 6.491268 5.116991 4.909138 5.908638 5.735361 6.601698 6.407556 7.291432 4.399258 3.382306 8.718388 7.191953 5.182471 4.976178 3.878533 2.146851 3.399555 1.083717 2.151843 6.810492 7.584033 7.279827 5.515726 7.135168 3.318351 5.545284 9.029782 9.430142 8.946061 7.988933 6.247767 7.528596 5.100160 5.162857 6.229541 4.865619 4.831801 6.054055 4.960807 2.493729 4.294684 0.000000 5.653201 7.054956 4.126375 5.863385 7.096899 6.252208 6.234583 6.239725 6.376080 6.751771 6.235597 7.528077 6.031717 3.850606 8.985567 7.508238 6.817693 6.873510 3.394957 3.395318 2.150739 2.149645 1.083853 6.732430 7.827856 6.811087 5.166761 7.028507 4.982290 6.441756 9.558397 9.502426 9.161894 8.069323 6.540491 8.150270 6.993774 6.501078 7.824921 7.025051 6.620851 7.884341 4.296821 4.300959 2.478628 2.477522 0.000000 C14H24NO4PS3 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 0 373.3228609999998 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;9;5;6;7;8;4;1;2;3;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nS0S0S0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0449,.8066,.7185;-1.3682,2.2201,-.5295;-.9927,-1.1153,-1.4045;-1.6017,.1628,-.0695;-3.1699,.142,.3045;-.9238,.0418,1.3908;3.1489,.2419,2.0624;4.1057,1.6136,.1201;1.6922,1.7749,.7495;1.392,2.731,-.3126;.3122,2.2823,-1.2976;-4.2109,.0982,-.7331;-.6987,-1.2552,2.067;2.741,-.5732,-.4009;-5.201,1.1982,-.3949;-4.8066,-1.2992,-.732;-2.0239,-1.9137,2.4198;.1524,-.9313,3.2806;2.8591,-.3723,-1.7751;2.4082,-1.8176,.1262;2.6072,-1.436,-2.6358;2.1681,-2.8769,-.7452;2.2606,-2.6857,-2.1219;2.3224,2.9286,-.85;1.0958,3.6731,.1569;.2241,3.0102,-2.1071;.5258,1.3058,-1.7364;-3.7377,.3,-1.6989;-.1443,-1.8782,1.3599;.9099,1.3648,1.2516;-5.634,1.0271,.5938;-6.009,1.2147,-1.1312;-4.7083,2.1722,-.3958;-5.6023,-1.3685,-1.4788;-4.0402,-2.0385,-.9699;-5.2297,-1.5275,.2497;-1.8283,-2.8356,2.974;-2.5987,-2.1655,1.5282;-2.6248,-1.2491,3.0446;.3814,-1.8547,3.8196;1.0954,-.4617,2.9997;-.3902,-.2652,3.9561;3.1646,.5933,-2.1583;2.3591,-1.9476,1.1993;2.6893,-1.2918,-3.7067;1.9066,-3.8505,-.3475;2.065,-3.5111,-2.7966; 0.2962404 0.1456142 0.1391580 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= 1145 RedAO= T EigKep= 1.19D-06 NBF= 1145 NBsUse= 1144 1.00D-06 EigRej= 7.19D-07 NBFU= 1144 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= 1248 1243 1243 1248 1248 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2439.96432754087 -2440.10612450989 -0.141796969023 -2440.09659424234 0.009530267555 -2440.11093530432 -0.014341061982 -2440.11129728594 -0.000361981623 -2440.11133749306 -0.000040207116 -2440.11134178571 -0.000004292653 -2440.11134200972 -0.000000224003 -2440.11134206461 -0.000000054890 -2440.11134206761 -0.000000003001 -2440.11134206762 -0.000000000014 -2440.11134206806 -0.000000000437 -2440.11134206790 0.000000000156 -2440.11134207 13 2.433490839304e+03 -1.174305234133e+04 3.878307143116e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11321306456 LenY= 11319659084 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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5.73214 5.75670 5.76261 5.77267 5.77556 5.78591 5.79114 5.80583 5.82194 5.83232 5.83448 5.84352 5.85313 5.87086 5.87536 5.92709 5.93065 5.93496 5.94327 5.96697 5.98119 6.01781 6.02541 6.07842 6.24782 6.25459 6.29095 6.31183 6.42216 6.58690 6.60119 6.70452 7.10305 7.11449 7.14793 7.15519 7.16852 7.17525 7.18745 7.20542 7.22393 7.23690 7.24224 7.25970 7.27428 7.28458 7.29352 7.29585 7.30860 7.31413 7.34998 7.36463 7.37941 7.42361 7.43943 7.44503 7.45432 7.48150 7.49034 7.50063 7.51160 7.52869 7.57614 7.63214 7.63560 7.66384 7.67646 7.68398 7.71327 7.76011 7.78889 7.85584 7.87035 7.88102 7.89453 7.89607 7.92465 7.95497 7.96270 7.96495 7.97321 7.97770 7.99119 8.06941 8.08684 8.12836 8.13645 8.15761 8.17113 8.23522 8.24604 8.26469 8.26612 8.27857 8.33813 8.34449 8.36326 8.38879 8.43567 8.49560 8.51179 8.51758 8.52305 8.55949 9.20451 9.37362 10.34896 10.51050 10.65492 10.93898 11.08244 14.29929 14.32526 14.35701 14.37524 14.39895 14.40787 14.42675 14.43606 14.44855 14.45572 14.49035 14.49567 14.50321 14.52004 14.53686 14.55472 14.60223 14.67806 14.72944 14.80679 14.81584 14.90224 14.93982 17.53033 17.56087 17.62839 17.77391 17.84620 17.89764 17.94296 17.98052 18.31405 23.93397 24.17049 24.21309 24.22946 24.40993 24.43114 24.45935 24.53209 24.53494 24.95076 24.95548 25.37903 25.39416 25.80094 35.89074 50.11892 50.19888 50.21179 50.22984 164.16899 189.40683 189.46991 190.24256 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 S S S P O O O O N 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 H H H H H 0.444086 -0.454291 -0.851162 1.085930 -0.233920 -0.502877 -0.420821 -0.510964 -0.443981 0.205757 -0.337190 0.459074 0.227823 0.651648 -0.503540 -0.620724 -0.533832 -0.646743 -0.320561 -0.100259 -0.275619 -0.230704 -0.296646 0.185893 0.157026 0.156834 0.283265 0.167287 0.231768 0.238036 0.157716 0.157050 0.158818 0.158026 0.176992 0.164678 0.155339 0.195359 0.166382 0.159218 0.250849 0.164039 0.152893 0.176107 0.134748 0.127708 0.133487 -0.00000 -5.1472 -1.5105 -2.2966 5.8352 -181.1628 -158.9232 -164.7083 -5.9896 -10.3614 -7.5488 -12.8981 9.3416 3.5565 -5.9896 -10.3614 -7.5488 -186.4083 6.7524 -0.1830 8.0932 -25.3357 -41.5645 -1.8466 -7.7787 -4.3888 -0.9068 -7382.5250 -2559.2923 -2253.5031 -80.6343 32.5455 16.6927 -20.2804 -87.7911 -5.7060 -1727.3324 -1597.7583 -782.3703 -28.8821 -18.3515 -2.0129 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ESTREMERA APULGAR 2023-05-23T00:00:00.000 0 Single Point bensulide CONF67 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2440.1113421 RMSD=2.233e-09 Dipole=1.6158051,-0.610498,1.5122729 Quadrupole=-3.9078457,8.7069404,-4.7990947,3.4754708,-9.044579,5.7727477 PG=C01 [X(C14H24N1O4P1S3)] 0 -2.5747019516 0.9768279251 -1.5985764819 0 1.7012445134 1.9778713489 0.3365753768 0 0.4163867595 -0.8372338044 1.9037232188 0 1.5526192231 -0.1322972342 0.4899186931 0 3.118079557 -0.513770277 0.5479556629 0 1.1717099194 -0.5760745136 -1.0149523097 0 -2.5317468315 0.0592333086 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5.7248123661 -0.1604246347 0.6843908574 0 5.7789528344 0.4735944051 2.3416178064 0 4.901883694 1.3608379482 1.0794271508 0 4.7394262129 -1.7871243944 3.2177479098 0 3.2010759415 -2.3211804842 2.5132689583 0 4.6948231669 -2.3956674427 1.5505756161 0 1.7030388656 -3.9013599967 -1.5291094971 0 2.2987837779 -2.9602325375 -0.1535644603 0 2.834077887 -2.5570768064 -1.7939450113 0 -0.0132576301 -2.8804704454 -3.1327965176 0 -0.5445382757 -1.210620548 -2.9048176606 0 1.1079521564 -1.5491839593 -3.4662943338 0 -3.3135416589 1.6579620256 1.1081544775 0 -2.4450400037 -1.8671899384 -1.1718359122 0 -3.5954464704 0.273500213 3.1528453843 0 -2.7523635452 -3.2652520025 0.8701385193 0 -3.3177710317 -2.1863353371 3.0275369754