Gaussian 16 GINC-DEPAZ06 APULGAR Optimization ethofumesate CONF9 gas EM64L-G16RevC.01 14-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 37 37 76 76 534 (5D, 7F) 6-311+G(d,p) 105 105 C1[X(C13H18O5S)] C1[X(C13H18O5S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 268.2010999999998 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;2;3;4;5;6;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.8308,.2838,-.3633;-2.4603,.662,-1.2249;-3.6797,-.1954,.5328;2.669,.8453,.6417;3.6427,-1.1351,-.5474;3.9299,1.1603,-1.5046;-1.7411,-1.3819,-.2487;-2.9771,-.5158,-.6031;-.6839,-.3113,-.1863;-1.4384,-2.3228,-1.4206;-1.8907,-2.1766,1.0412;-1.1845,.8224,-.8067;.6076,-.3319,.2905;-.4266,1.9632,-.9757;1.3759,.817,.1328;.8798,1.9438,-.4999;-4.8874,.5089,.321;-5.6286,.597,1.635;5.1982,.5701,.7327;-3.6293,-.9929,-1.3485;-.4947,-2.8438,-1.2583;-2.2224,-3.0755,-1.5288;-1.3548,-1.7824,-2.3644;-2.0409,-1.5335,1.9049;-2.7279,-2.8732,.9838;-.9898,-2.7681,1.2129;1.0231,-1.206,.7753;-.8273,2.8403,-1.4646;1.5115,2.8139,-.6128;-4.6886,1.5121,-.0694;-5.5012,-.0118,-.4278;-5.0367,1.1204,2.3853;-6.5601,1.1464,1.4998;-5.8727,-.3923,2.0211;5.2802,1.6324,.9474;5.0635,.0007,1.6489;6.0935,.2289,.2167; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4393131/Gau-9181.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4393131/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/ethofumesat #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 ethofumesate CONF9 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 32 16 16 16 16 16 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -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 1 1 1 1 2 2 3 3 4 7 7 7 7 8 9 9 10 10 10 11 11 11 12 13 13 14 14 15 16 17 17 17 18 18 18 19 19 19 4 5 6 19 8 12 8 17 15 8 9 10 11 20 12 13 21 22 23 24 25 26 14 15 27 16 28 16 29 18 30 31 32 33 34 35 36 37 1.6356 1.4431 1.4425 1.7757 1.4286 1.3521 1.3735 1.414 1.3899 1.5503 1.5059 1.5331 1.5224 1.0994 1.3859 1.3769 1.0901 1.0922 1.0908 1.0873 1.0907 1.0913 1.38 1.391 1.0824 1.3905 1.0811 1.3842 1.0811 1.5113 1.0947 1.0993 1.0896 1.0898 1.0896 1.0869 1.087 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 6 8 8 1 8 8 8 9 9 10 2 2 2 3 3 7 7 7 12 7 7 7 21 21 22 7 7 7 24 24 25 2 2 9 9 9 15 12 12 16 4 4 13 14 14 15 3 3 3 18 18 30 17 17 17 32 32 33 1 1 1 35 35 36 1 1 1 1 1 1 2 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 5 6 19 6 19 19 12 17 15 9 10 11 10 11 11 3 7 20 7 20 20 12 13 13 21 22 23 22 23 23 24 25 26 25 26 26 9 14 14 15 27 27 16 28 28 13 16 16 15 29 29 18 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 108.8665 109.0452 96.4534 120.3651 109.7348 109.7226 107.7265 115.416 115.3956 99.9011 108.9962 114.0186 109.2328 113.8908 110.2851 110.6535 105.7658 106.099 110.4282 111.0049 112.6784 108.0268 131.468 120.4018 110.513 110.9104 111.8663 107.8685 107.4143 108.1064 112.2035 111.3609 109.5842 108.2731 108.0344 107.2035 112.4725 125.3342 122.1877 117.8024 121.8147 120.3828 117.5495 121.5002 120.9495 119.2827 118.9594 121.7496 120.298 120.1311 119.5677 108.5239 110.7822 110.0591 110.2255 110.2412 107.0103 111.1193 109.9193 111.409 107.9129 108.2923 108.0675 109.7278 109.8945 106.8731 110.7815 109.7608 109.7226 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 19 4 4 4 5 5 5 6 6 6 12 12 12 8 8 17 17 17 8 8 8 1 1 9 9 9 10 10 10 11 11 11 8 8 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 7 7 13 13 7 7 12 12 2 2 9 9 9 9 27 27 12 12 28 28 4 4 13 13 3 3 3 30 30 30 31 31 31 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 4 4 4 19 19 19 19 19 19 19 19 19 8 8 8 12 12 8 8 8 17 17 17 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 15 15 15 35 36 37 35 36 37 35 36 37 3 7 20 9 14 2 7 20 18 30 31 13 16 2 3 20 2 3 20 2 3 20 12 13 12 13 12 13 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 2 14 2 14 15 27 15 27 16 28 16 28 4 16 4 16 15 29 15 29 14 29 14 29 32 33 34 32 33 34 32 33 34 -67.5306 65.5567 179.0307 -61.8473 60.2003 179.1992 -174.5725 -52.5248 66.474 51.0705 173.1181 -67.883 95.9084 -23.6959 -143.5945 13.7517 -167.094 67.8802 -175.3602 -49.647 171.5936 -67.2659 50.8777 87.7228 -93.3072 23.5968 -96.1557 139.0807 -90.843 149.4046 24.641 145.4585 25.706 -99.0576 -15.9843 167.8009 98.2743 -77.9406 -137.9372 45.848 172.0875 -68.3315 52.4533 63.8653 -176.5537 -55.769 -62.0259 57.5551 178.3399 -60.7858 60.7665 179.2058 52.9972 174.5494 -67.0113 176.2147 -62.233 56.2063 2.5888 -176.5959 179.3009 0.1162 176.1525 -3.939 0.3264 -179.7651 -178.9484 0.7019 0.1282 179.7785 177.9 -1.0402 -2.0098 179.05 -0.8243 179.8263 179.5233 0.174 -177.6305 1.7226 1.313 -179.3339 59.9942 179.3787 -60.8592 -61.4885 57.896 177.6581 -179.4025 -60.0181 59.7441 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 553 A 534 A 842 553 1689.4787577572 37 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= 534 RedAO= T EigKep= 1.38D-06 NBF= 534 NBsUse= 532 1.00D-06 EigRej= 6.25D-07 NBFU= 532 Berny optimization. local minimum Step number 11 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00330 0.00354 0.00471 0.00533 0.00658 0.00710 0.00758 0.01549 0.01890 0.01920 0.02109 0.02185 0.02249 0.02269 0.02291 0.02297 0.02318 0.02345 0.04259 0.04936 0.05417 0.05451 0.05517 0.05585 0.05624 0.05686 0.05765 0.05785 0.05817 0.06200 0.06347 0.06491 0.08218 0.08908 0.09546 0.10969 0.11290 0.11334 0.13647 0.14922 0.15909 0.15991 0.15993 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16004 0.16013 0.16021 0.16162 0.16296 0.17658 0.18285 0.19325 0.19620 0.20593 0.22186 0.22440 0.23113 0.23731 0.24152 0.24489 0.25381 0.26053 0.27938 0.28997 0.29535 0.30273 0.31306 0.31367 0.33664 0.33755 0.34051 0.34393 0.34583 0.34694 0.34738 0.34758 0.34813 0.34858 0.34872 0.35000 0.35166 0.35177 0.35334 0.35625 0.35738 0.35870 0.35940 0.39138 0.41253 0.42335 0.43720 0.46270 0.47312 0.47834 0.48660 0.49925 0.51304 0.55253 0.96001 0.99192 -3.88745443e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 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 3.15325 2.75238 2.74935 3.38834 2.74978 2.58761 2.62332 2.71069 2.66015 2.94467 2.86502 2.91699 2.89362 2.07118 2.63294 2.61436 2.06409 2.06817 2.06537 2.05831 2.06539 2.06636 2.61976 2.63799 2.04539 2.64070 2.04535 2.62617 2.04512 2.86502 2.06864 2.07826 2.06411 2.06603 2.06445 2.05573 2.05565 2.05872 1.90148 1.90666 1.67080 2.09412 1.92050 1.92288 1.86881 2.00220 2.02969 1.74407 1.90179 1.98071 1.90916 1.98762 1.93121 1.92398 1.84800 1.84026 1.92818 1.93743 1.98153 1.89368 2.29219 2.09604 1.92224 1.92942 1.93981 1.89220 1.88399 1.89485 1.94165 1.93393 1.91177 1.89021 1.90062 1.88441 1.96367 2.17984 2.13953 2.05250 2.13938 2.09111 2.04985 2.11262 2.12072 2.07874 2.06809 2.13589 2.09241 2.11364 2.07713 1.88226 1.90993 1.90424 1.94267 1.93893 1.88552 1.92664 1.92333 1.93171 1.89376 1.89223 1.89527 1.88830 1.88851 1.85156 1.95192 1.93960 1.93967 -1.15226 1.16562 -3.13294 -1.06468 1.05324 3.13596 -3.02954 -0.91162 1.17111 0.90647 3.02439 -1.17607 1.67306 -0.41272 -2.51783 0.23901 -2.92081 1.15369 -3.09306 -0.87883 3.10590 -1.06157 0.99803 1.43959 -1.73383 0.41176 -1.67127 2.42240 -1.58861 2.61155 0.42204 2.53432 0.45130 -1.73822 -0.27996 2.91728 1.71478 -1.37117 -2.39757 0.79967 2.99815 -1.19437 0.91108 1.10775 -3.08477 -0.97932 -1.09569 0.99497 3.10042 -1.02001 1.08385 -3.12216 0.96010 3.06396 -1.14205 3.11904 -1.06028 1.01689 0.04371 -3.08014 3.13702 0.01317 3.07185 -0.04884 -0.00875 -3.12944 -3.12419 0.01541 -0.00258 3.13701 3.10270 -0.00577 -0.05919 3.11552 -0.01183 3.13019 3.13177 -0.00940 -3.09228 0.04889 0.01638 -3.12563 1.05427 -3.13739 -1.04074 -1.04092 1.05061 -3.13593 3.14027 -1.05139 1.04526 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 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-0.00008 -0.00010 0.00006 0.00006 0.00005 0.00009 0.00002 0.00008 0.00012 0.00005 0.00007 0.00012 0.00004 -0.00003 -0.00002 -0.00003 -0.00002 -0.00008 -0.00008 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00005 0.00005 0.00005 -0.00007 -0.00006 -0.00007 -0.00004 -0.00003 -0.00004 -0.00009 -0.00008 -0.00009 -0.00001 0.00000 -0.00002 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00003 -0.00004 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00004 -0.00004 -0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00002 0.00003 0.00002 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00002 0.00002 -0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00001 -0.00004 0.00000 0.00001 0.00004 -0.00002 -0.00001 -0.00003 -0.00002 -0.00002 -0.00002 0.00004 0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00002 -0.00003 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00006 0.00010 0.00008 0.00004 0.00003 0.00004 0.00002 0.00001 0.00002 0.00005 0.00004 0.00005 -0.00003 -0.00006 -0.00006 0.00005 0.00004 -0.00015 -0.00016 -0.00012 -0.00030 -0.00029 -0.00031 -0.00021 -0.00022 0.00006 0.00007 0.00003 0.00007 0.00009 0.00005 0.00007 0.00009 0.00004 -0.00003 -0.00002 -0.00002 -0.00002 -0.00008 -0.00007 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00005 0.00005 0.00004 -0.00003 -0.00001 -0.00002 -0.00001 0.00002 0.00000 -0.00006 -0.00004 -0.00005 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00002 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00000 -0.00001 -0.00007 -0.00008 -0.00008 -0.00006 -0.00007 -0.00007 -0.00007 -0.00008 -0.00008 3.15323 2.75238 2.74934 3.38835 2.74978 2.58761 2.62330 2.71072 2.66018 2.94467 2.86501 2.91699 2.89362 2.07118 2.63293 2.61436 2.06409 2.06817 2.06537 2.05830 2.06538 2.06636 2.61976 2.63798 2.04539 2.64069 2.04535 2.62617 2.04512 2.86501 2.06863 2.07825 2.06411 2.06603 2.06444 2.05573 2.05565 2.05872 1.90151 1.90668 1.67079 2.09412 1.92047 1.92286 1.86880 2.00222 2.02965 1.74407 1.90180 1.98076 1.90914 1.98761 1.93118 1.92396 1.84798 1.84025 1.92822 1.93743 1.98154 1.89367 2.29220 2.09604 1.92225 1.92941 1.93982 1.89219 1.88399 1.89484 1.94167 1.93393 1.91176 1.89022 1.90061 1.88440 1.96367 2.17983 2.13953 2.05250 2.13938 2.09112 2.04984 2.11261 2.12073 2.07876 2.06806 2.13590 2.09241 2.11364 2.07713 1.88227 1.90991 1.90423 1.94268 1.93894 1.88552 1.92664 1.92334 1.93172 1.89374 1.89223 1.89526 1.88829 1.88851 1.85156 1.95192 1.93960 1.93967 -1.15220 1.16571 -3.13286 -1.06464 1.05326 3.13600 -3.02951 -0.91160 1.17113 0.90653 3.02443 -1.17602 1.67303 -0.41278 -2.51789 0.23906 -2.92077 1.15353 -3.09323 -0.87895 3.10560 -1.06186 0.99773 1.43938 -1.73405 0.41181 -1.67119 2.42244 -1.58854 2.61164 0.42209 2.53439 0.45138 -1.73817 -0.27999 2.91726 1.71475 -1.37119 -2.39765 0.79959 2.99816 -1.19437 0.91108 1.10776 -3.08477 -0.97932 -1.09564 0.99502 3.10047 -1.02005 1.08384 -3.12219 0.96009 3.06398 -1.14205 3.11898 -1.06032 1.01684 0.04370 -3.08014 3.13700 0.01316 3.07184 -0.04885 -0.00875 -3.12944 -3.12417 0.01542 -0.00257 3.13701 3.10270 -0.00576 -0.05919 3.11553 -0.01184 3.13019 3.13177 -0.00938 -3.09228 0.04888 0.01638 -3.12564 1.05421 -3.13747 -1.04081 -1.04098 1.05054 -3.13600 3.14020 -1.05147 1.04518 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.000845 0.000177 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.093824e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 1 2 2 3 3 4 7 7 7 7 8 9 9 10 10 10 11 11 11 12 13 13 14 14 15 16 17 17 17 18 18 18 19 19 19 4 5 6 19 8 12 8 17 15 8 9 10 11 20 12 13 21 22 23 24 25 26 14 15 27 16 28 16 29 18 30 31 32 33 34 35 36 37 1.6686 1.4565 1.4549 1.793 1.4551 1.3693 1.3882 1.4344 1.4077 1.5583 1.5161 1.5436 1.5312 1.096 1.3933 1.3835 1.0923 1.0944 1.0929 1.0892 1.093 1.0935 1.3863 1.396 1.0824 1.3974 1.0824 1.3897 1.0822 1.5161 1.0947 1.0998 1.0923 1.0933 1.0925 1.0878 1.0878 1.0894 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 6 8 8 1 8 8 8 9 9 10 2 2 2 3 3 7 7 7 12 7 7 7 21 21 22 7 7 7 24 24 25 2 2 9 9 9 15 12 12 16 4 4 13 14 14 15 3 3 3 18 18 30 17 17 17 32 32 33 1 1 1 35 35 36 1 1 1 1 1 1 2 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 5 6 19 6 19 19 12 17 15 9 10 11 10 11 11 3 7 20 7 20 20 12 13 13 21 22 23 22 23 23 24 25 26 25 26 26 9 14 14 15 27 27 16 28 28 13 16 16 15 29 29 18 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 108.947 109.2437 95.7296 119.984 110.0363 110.1727 107.0748 114.7178 116.2927 99.928 108.9647 113.4865 109.3868 113.8821 110.6503 110.2362 105.8823 105.4394 110.4764 111.0065 113.5335 108.5 131.3328 120.0942 110.1365 110.5474 111.1432 108.415 107.9447 108.5669 111.2486 110.806 109.5364 108.3012 108.8973 107.9688 112.51 124.8955 122.5859 117.5997 122.5776 119.8119 117.4476 121.0441 121.5082 119.103 118.493 122.3776 119.8865 121.1025 119.011 107.8458 109.4309 109.1048 111.3066 111.0926 108.0325 110.3883 110.1987 110.6788 108.5043 108.4167 108.5907 108.1917 108.2038 106.0863 111.8369 111.1309 111.1348 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 6 19 4 4 4 5 5 5 6 6 6 12 12 12 8 8 17 17 17 8 8 8 1 1 9 9 9 10 10 10 11 11 11 8 8 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 7 7 13 13 7 7 12 12 2 2 9 9 9 9 27 27 12 12 28 28 4 4 13 13 3 3 3 30 30 30 31 31 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 4 4 4 19 19 19 19 19 19 19 19 19 8 8 8 12 12 8 8 8 17 17 17 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 15 15 15 35 36 37 35 36 37 35 36 37 3 7 20 9 14 2 7 20 18 30 31 13 16 2 3 20 2 3 20 2 3 20 12 13 12 13 12 13 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 2 14 2 14 15 27 15 27 16 28 16 28 4 16 4 16 15 29 15 29 14 29 14 29 32 33 34 32 33 34 32 33 -66.0196 66.7849 -179.5043 -61.0019 60.346 179.6774 -173.5797 -52.2318 67.0997 51.9371 173.285 -67.3836 95.8594 -23.647 -144.2612 13.6943 -167.3502 66.1014 -177.2194 -50.3532 177.9548 -60.8234 57.1831 82.4822 -99.3412 23.5919 -95.7566 138.7936 -91.0207 149.6309 24.181 145.2058 25.8574 -99.5925 -16.0403 167.1479 98.2494 -78.5624 -137.3707 45.8174 171.7815 -68.4326 52.201 63.4696 -176.7445 -56.1109 -62.7784 57.0074 177.641 -58.4425 62.1001 -178.8868 55.0096 175.5521 -65.4347 178.7079 -60.7496 58.2636 2.5043 -176.4789 179.7378 0.7545 176.004 -2.7985 -0.5012 -179.3036 -179.0028 0.8828 -0.1481 179.7376 177.7718 -0.3307 -3.3913 178.5063 -0.6777 179.3466 179.4372 -0.5384 -177.1748 2.8014 0.9387 -179.0851 60.4054 -179.7591 -59.6299 -59.6403 60.1953 -179.6755 179.9245 -60.24 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0388556510 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.2010999999998 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0.8353427 0.1602391 0.1514906 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= 547 547 547 547 547 MxSgAt= 37 MxSgA2= 37. 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= 534 RedAO= T EigKep= 1.48D-06 NBF= 534 NBsUse= 532 1.00D-06 EigRej= 6.62D-07 NBFU= 532 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= 547 547 547 547 547 MxSgAt= 37 MxSgA2= 37. 1 5.04645500e-01 -3.34539034e-02 9.45448393e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 8 8 8 8 8 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 0.009823087 0.000847177 0.004738219 -0.008937875 0.010237307 -0.010455130 0.001111914 -0.002273335 0.010331676 0.001899219 0.004252263 0.011467319 -0.002047125 -0.015187033 -0.003128686 0.000911700 0.008296176 -0.012743920 0.000586703 -0.002821736 0.001328187 -0.002245580 -0.012281269 -0.005235430 0.000913002 -0.001797492 0.000507875 0.000991178 -0.004080982 -0.004430569 0.000097106 -0.003179962 0.004247007 0.007331888 0.003254707 0.001915273 0.001569569 -0.004260583 0.004364754 -0.001430373 0.004523713 -0.003019075 -0.009118481 -0.000254547 -0.002490829 0.002038239 0.006129802 0.000028768 -0.009622206 0.005788829 -0.001900109 -0.001927306 0.000470608 0.002622871 0.008178224 0.001436757 0.006092052 0.000184453 0.001252024 0.000801118 0.001610889 -0.000367284 0.000816668 -0.001660522 -0.000954739 0.000272976 -0.000223562 0.001745052 -0.000938566 -0.001186054 0.001965292 0.000255654 -0.001825292 -0.000352052 -0.000578396 0.001876497 -0.000690550 -0.000170681 0.001342669 0.000234761 -0.000233854 -0.001125833 0.000443613 -0.000434145 0.001724174 -0.000175413 0.000193111 0.002633927 0.000352605 -0.000840277 0.000582670 -0.001652885 -0.000895424 0.001988730 0.000692570 0.000807907 -0.002212444 0.001328522 -0.000503259 0.000427357 -0.002260621 0.000211066 -0.001900338 0.001413277 -0.000908511 -0.002351324 -0.001194786 0.000051021 -0.000008882 -0.000879787 -0.002146662 0.015187033 0.004263503 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1280.77726877702 -1280.77726996421 -0.000001187186 -1280.77726996016 0.000000004050 -1280.77726997595 -0.000000015793 -1280.77726997754 -0.000000001593 -1280.77726997755 -0.000000000012 -1280.77726997758 -0.000000000025 -1280.77726997766 -0.000000000082 -1280.77726998 8 1.276736386624e+03 -6.362115761715e+03 2.127490868718e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246101701 LenY= 4245795339 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) PT58342S 2022-11-14T20:38:45.000 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 S O O O O O 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 0.213645 -0.052671 0.001218 -0.124016 -0.171110 -0.161900 0.686539 -0.531262 0.781995 -0.539943 -0.529165 -0.934661 -0.127538 -0.424901 -0.073178 0.218317 -0.009331 -0.509896 -0.521129 0.149054 0.156502 0.142345 0.152519 0.179705 0.152786 0.139749 0.126227 0.127260 0.134886 0.154978 0.125048 0.146849 0.141604 0.139480 0.211410 0.211596 0.216990 -0.00000 -89.08625 -19.18341 -19.15782 -19.14249 -19.13485 -19.13479 -10.28430 -10.24040 -10.23527 -10.22837 -10.22633 -10.20547 -10.18790 -10.18701 -10.18529 -10.18372 -10.17024 -10.16835 -10.16528 -8.14791 -6.11178 -6.10958 -6.10838 -1.15620 -1.10000 -1.05954 -1.03944 -1.02827 -0.87119 -0.83296 -0.80289 -0.77329 -0.75716 -0.74398 -0.69847 -0.68724 -0.66472 -0.64000 -0.62250 -0.59058 -0.57625 -0.54838 -0.53316 -0.52500 -0.51903 -0.50945 -0.49449 -0.47392 -0.47150 -0.46247 -0.45963 -0.45298 -0.44908 -0.44618 -0.43242 -0.42443 -0.41208 -0.40765 -0.40023 -0.39541 -0.38968 -0.37918 -0.37289 -0.37155 -0.36895 -0.35711 -0.35385 -0.34472 -0.33772 -0.33320 -0.32681 -0.32166 -0.30521 -0.29014 -0.26356 -0.23000 -0.02504 -0.01780 -0.00656 0.00086 0.01262 0.01670 0.01866 0.02313 0.03092 0.03329 0.03499 0.04060 0.04341 0.04697 0.04896 0.05234 0.05721 0.05998 0.06491 0.06596 0.07419 0.07570 0.07831 0.08077 0.08303 0.09058 0.09683 0.09719 0.10099 0.10303 0.10672 0.11127 0.11297 0.11826 0.12278 0.12781 0.13109 0.13297 0.13616 0.13920 0.14056 0.14826 0.15129 0.15391 0.15843 0.16006 0.16489 0.16727 0.17671 0.17838 0.17991 0.18335 0.18977 0.19243 0.19380 0.19806 0.20095 0.20616 0.20649 0.20882 0.21042 0.21309 0.21461 0.21956 0.22797 0.22968 0.23312 0.23401 0.23623 0.23937 0.24302 0.24392 0.24651 0.25365 0.25802 0.25935 0.26167 0.26751 0.26886 0.27681 0.28053 0.28474 0.28652 0.29422 0.29691 0.30131 0.30170 0.31310 0.31860 0.32341 0.32743 0.32941 0.33264 0.33824 0.34466 0.34756 0.35007 0.35474 0.36158 0.36700 0.37183 0.37516 0.37821 0.38456 0.39541 0.39817 0.40053 0.40502 0.41232 0.42234 0.42716 0.43156 0.43660 0.44516 0.45279 0.45970 0.46068 0.47089 0.47850 0.48639 0.49297 0.50448 0.51265 0.51840 0.52514 0.53368 0.54568 0.54830 0.55139 0.56144 0.57373 0.58676 0.59323 0.60076 0.60734 0.60847 0.61382 0.61767 0.62789 0.62861 0.63895 0.64178 0.64918 0.65586 0.65768 0.66128 0.67152 0.67412 0.67984 0.68487 0.68970 0.69473 0.69599 0.70081 0.70330 0.71489 0.72161 0.72730 0.72996 0.73875 0.74579 0.75167 0.75367 0.76532 0.78229 0.78873 0.80227 0.80602 0.81029 0.82519 0.83990 0.84426 0.84814 0.85132 0.87475 0.89378 0.89609 0.90713 0.91879 0.93749 0.94859 0.96826 0.97337 0.97879 0.99112 0.99499 1.00567 1.01452 1.02462 1.03150 1.05187 1.05713 1.07136 1.08237 1.09993 1.10235 1.10787 1.11821 1.12374 1.13367 1.14921 1.15418 1.16252 1.17900 1.19170 1.19595 1.20000 1.21594 1.23439 1.24135 1.25086 1.26566 1.27495 1.28859 1.29618 1.30306 1.31225 1.33356 1.34780 1.35558 1.37712 1.39334 1.40173 1.41214 1.45310 1.45407 1.46701 1.47467 1.48059 1.48857 1.50393 1.50931 1.51887 1.52839 1.53228 1.53842 1.54125 1.54853 1.56739 1.57072 1.58525 1.58931 1.59501 1.60337 1.60973 1.61601 1.62275 1.62380 1.64257 1.64484 1.65324 1.66356 1.67184 1.67674 1.68121 1.68466 1.68927 1.70197 1.70714 1.72057 1.72852 1.73110 1.73738 1.75191 1.76089 1.77486 1.79231 1.80252 1.80828 1.82889 1.84520 1.84965 1.85598 1.86636 1.87457 1.88226 1.89511 1.91145 1.91771 1.94406 1.94703 1.95125 1.96355 1.97576 1.98228 1.98849 2.00030 2.00479 2.01681 2.02781 2.03643 2.08346 2.08833 2.09509 2.11498 2.12419 2.14985 2.15700 2.16040 2.16376 2.17553 2.19237 2.19711 2.20786 2.23459 2.25092 2.25699 2.29465 2.31915 2.35194 2.38223 2.39475 2.41148 2.43473 2.45238 2.46709 2.46892 2.47973 2.48129 2.48342 2.50406 2.51313 2.52731 2.53254 2.53520 2.55224 2.55498 2.56801 2.57425 2.59389 2.59973 2.61008 2.61791 2.63247 2.64489 2.65447 2.66614 2.67130 2.68209 2.69332 2.71030 2.72369 2.73526 2.75039 2.76698 2.77781 2.78313 2.79947 2.81194 2.81247 2.81532 2.82467 2.83917 2.85358 2.86206 2.87088 2.88560 2.88718 2.89783 2.90608 2.92374 2.93266 2.94509 2.95637 2.96000 2.97315 2.98283 2.99942 3.01242 3.04606 3.06514 3.07840 3.11525 3.12067 3.13936 3.15816 3.19127 3.19269 3.22780 3.24231 3.25414 3.26408 3.28271 3.29367 3.30867 3.32546 3.35987 3.39541 3.44454 3.46664 3.53127 3.54907 3.59932 3.62345 3.64817 3.69161 3.71519 3.72326 3.78303 3.79852 3.80479 3.81031 3.81074 3.81429 3.83919 3.85381 3.95620 4.04181 4.06297 4.13451 4.15582 4.20421 4.21154 4.24207 4.30295 4.32584 4.40657 4.84977 5.00325 5.01289 5.02030 5.06071 5.11230 5.11772 5.12623 5.14090 5.19854 5.28827 5.37589 5.45579 5.60110 5.71634 5.83002 8.15327 17.33803 17.35076 17.43953 23.58859 23.77334 23.84532 23.86435 23.88779 23.92902 23.96853 23.97249 23.98416 23.99061 24.06688 24.11254 24.19169 49.86851 49.89110 49.92323 49.96547 49.98004 189.26639 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 S O O O O O 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 0.198399 -0.066076 -0.003634 -0.139080 -0.173804 -0.156749 0.713185 -0.525729 0.815414 -0.542521 -0.525488 -0.959866 -0.145453 -0.408234 -0.107400 0.212589 -0.022203 -0.510148 -0.497541 0.151205 0.157386 0.142902 0.152964 0.181897 0.152480 0.140725 0.133814 0.129111 0.136430 0.160219 0.128950 0.147763 0.142805 0.141156 0.213150 0.214536 0.216845 -0.00000 4.89394054e-01 -1.08417715e-01 9.48451116e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2439 -0.2756 2.4107 2.7267 -98.8516 -119.0404 -124.2488 3.8825 -15.8830 -0.6339 15.1953 -4.9935 -10.2019 3.8825 -15.8830 -0.6339 -62.3085 -18.3870 8.6052 10.0666 -14.5327 68.6014 -8.3856 5.9512 -2.9195 -3.5588 -6497.8377 -1212.1813 -726.4898 -64.4563 -362.9201 29.8847 22.2895 -30.9860 -0.3761 -1495.1469 -1398.1226 -327.5495 -49.0779 -11.5786 -12.1273 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1280.77727 7.16E-9 4.564E-6 12.1146746,-3.1844602,-8.9302144,4.099564,10.5421015,1.0948275 C01 [X(C13H18O5S1)] -0.4385538 0.0753362 0.9761227 -0.000001780 -0.000008978 -0.000021317 0.000000992 -0.000000300 0.000000534 0.000009926 0.000002308 -0.000017109 0.000000839 0.000010632 0.000009859 0.000004280 0.000010137 0.000002214 0.000001576 -0.000006489 0.000012850 -0.000004056 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;2;3;4;5;6;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.8579,.2383,-.3342;-2.5074,.6637,-1.2373;-3.7003,-.2554,.5444;2.6624,.906,.6192;3.6363,-1.1978,-.4341;4.0102,1.0361,-1.5413;-1.7369,-1.4067,-.2851;-3.0001,-.5564,-.6159;-.6933,-.3089,-.2175;-1.4289,-2.3334,-1.4805;-1.8683,-2.2176,1.007;-1.2151,.8348,-.8182;.6054,-.311,.2594;-.476,1.9964,-.9803;1.3535,.8572,.1034;.8402,1.9932,-.5108;-4.9178,.4744,.338;-5.5754,.673,1.6896;5.2027,.5747,.8031;-3.6563,-1.0193,-1.3618;-.4682,-2.8315,-1.3324;-2.2036,-3.0998,-1.582;-1.3745,-1.7678,-2.4141;-2.0633,-1.5704,1.8612;-2.6846,-2.9403,.9305;-.9429,-2.7718,1.1866;1.0547,-1.1799,.7227;-.9053,2.8695,-1.4545;1.4734,2.8644,-.6162;-4.6912,1.4334,-.1388;-5.5695,-.0968,-.3391;-4.9183,1.24,2.3528;-6.5129,1.2238,1.576;-5.7917,-.2897,2.1585;5.2675,1.6515,.9433;4.9955,.0568,1.737;6.1032,.1854,.3294; Gaussian 16 GINC-DEPAZ06 APULGAR Optimization ethofumesate CONF9 gas EM64L-G16RevC.01 105 C1[X(C13H18O5S)] 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 0 268.2010999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;2;3;4;5;6;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.8579,.2383,-.3342;-2.5074,.6637,-1.2373;-3.7003,-.2554,.5444;2.6624,.906,.6192;3.6363,-1.1978,-.4341;4.0102,1.0361,-1.5413;-1.7369,-1.4067,-.2851;-3.0001,-.5564,-.6159;-.6933,-.3089,-.2175;-1.4289,-2.3334,-1.4805;-1.8683,-2.2176,1.007;-1.2151,.8348,-.8182;.6054,-.311,.2594;-.476,1.9964,-.9803;1.3535,.8572,.1034;.8402,1.9932,-.5108;-4.9178,.4744,.338;-5.5754,.673,1.6896;5.2027,.5747,.8031;-3.6563,-1.0193,-1.3618;-.4682,-2.8315,-1.3324;-2.2036,-3.0998,-1.582;-1.3745,-1.7678,-2.4141;-2.0633,-1.5704,1.8612;-2.6846,-2.9403,.9305;-.9429,-2.7718,1.1866;1.0547,-1.1799,.7227;-.9053,2.8695,-1.4545;1.4734,2.8644,-.6162;-4.6912,1.4334,-.1388;-5.5695,-.0968,-.3391;-4.9183,1.24,2.3528;-6.5129,1.2238,1.576;-5.7917,-.2897,2.1585;5.2675,1.6515,.9433;4.9955,.0568,1.737;6.1032,.1854,.3294; Optimization ethofumesate CONF9 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 32 16 16 16 16 16 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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/gaussian_results/15_herbicides/ethofumesate/gas/CONF9/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 1 1 1 1 2 2 3 3 4 7 7 7 7 8 9 9 10 10 10 11 11 11 12 13 13 14 14 15 16 17 17 17 18 18 18 19 19 19 4 5 6 19 8 12 8 17 15 8 9 10 11 20 12 13 21 22 23 24 25 26 14 15 27 16 28 16 29 18 30 31 32 33 34 35 36 37 1.6686 1.4565 1.4549 1.793 1.4551 1.3693 1.3882 1.4344 1.4077 1.5583 1.5161 1.5436 1.5312 1.096 1.3933 1.3835 1.0923 1.0944 1.0929 1.0892 1.093 1.0935 1.3863 1.396 1.0824 1.3974 1.0824 1.3897 1.0822 1.5161 1.0947 1.0998 1.0923 1.0933 1.0925 1.0878 1.0878 1.0894 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 4 4 5 5 6 8 8 1 8 8 8 9 9 10 2 2 2 3 3 7 7 7 12 7 7 7 21 21 22 7 7 7 24 24 25 2 2 9 9 9 15 12 12 16 4 4 13 14 14 15 3 3 3 18 18 30 17 17 17 32 32 33 1 1 1 35 35 36 1 1 1 1 1 1 2 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 5 6 19 6 19 19 12 17 15 9 10 11 10 11 11 3 7 20 7 20 20 12 13 13 21 22 23 22 23 23 24 25 26 25 26 26 9 14 14 15 27 27 16 28 28 13 16 16 15 29 29 18 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 108.947 109.2437 95.7296 119.984 110.0363 110.1727 107.0748 114.7178 116.2927 99.928 108.9647 113.4865 109.3868 113.8821 110.6503 110.2362 105.8823 105.4394 110.4764 111.0065 113.5335 108.5 131.3328 120.0942 110.1365 110.5474 111.1432 108.415 107.9447 108.5669 111.2486 110.806 109.5364 108.3012 108.8973 107.9688 112.51 124.8955 122.5859 117.5997 122.5776 119.8119 117.4476 121.0441 121.5082 119.103 118.493 122.3776 119.8865 121.1025 119.011 107.8458 109.4309 109.1048 111.3066 111.0926 108.0325 110.3883 110.1987 110.6788 108.5043 108.4167 108.5907 108.1917 108.2038 106.0863 111.8369 111.1309 111.1348 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 6 19 4 4 4 5 5 5 6 6 6 12 12 12 8 8 17 17 17 8 8 8 1 1 9 9 9 10 10 10 11 11 11 8 8 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 7 7 13 13 7 7 12 12 2 2 9 9 9 9 27 27 12 12 28 28 4 4 13 13 3 3 3 30 30 30 31 31 31 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 4 4 4 19 19 19 19 19 19 19 19 19 8 8 8 12 12 8 8 8 17 17 17 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 15 15 15 35 36 37 35 36 37 35 36 37 3 7 20 9 14 2 7 20 18 30 31 13 16 2 3 20 2 3 20 2 3 20 12 13 12 13 12 13 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 2 14 2 14 15 27 15 27 16 28 16 28 4 16 4 16 15 29 15 29 14 29 14 29 32 33 34 32 33 34 32 33 34 -66.0196 66.7849 -179.5043 -61.0019 60.346 179.6774 -173.5797 -52.2318 67.0997 51.9371 173.285 -67.3836 95.8594 -23.647 -144.2612 13.6943 -167.3502 66.1014 -177.2194 -50.3532 177.9548 -60.8234 57.1831 82.4822 -99.3412 23.5919 -95.7566 138.7936 -91.0207 149.6309 24.181 145.2058 25.8574 -99.5925 -16.0403 167.1479 98.2494 -78.5624 -137.3707 45.8174 171.7815 -68.4326 52.201 63.4696 -176.7445 -56.1109 -62.7784 57.0074 177.641 -58.4425 62.1001 -178.8868 55.0096 175.5521 -65.4347 178.7079 -60.7496 58.2636 2.5043 -176.4789 179.7378 0.7545 176.004 -2.7985 -0.5012 -179.3036 -179.0028 0.8828 -0.1481 179.7376 177.7718 -0.3307 -3.3913 178.5063 -0.6777 179.3466 179.4372 -0.5384 -177.1748 2.8014 0.9387 -179.0851 60.4054 -179.7591 -59.6299 -59.6403 60.1953 -179.6755 179.9245 -60.24 59.8892 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00148 0.00249 0.00286 0.00336 0.00369 0.00394 0.00406 0.00410 0.01021 0.01068 0.01526 0.01669 0.01800 0.02040 0.02239 0.02348 0.02665 0.03003 0.03922 0.04069 0.04196 0.04364 0.04390 0.04478 0.04491 0.04562 0.04581 0.04682 0.04839 0.05039 0.06210 0.06468 0.07883 0.08610 0.08981 0.09766 0.10002 0.10498 0.10647 0.10880 0.11653 0.11676 0.11921 0.12031 0.12246 0.12408 0.12462 0.13409 0.13499 0.13947 0.14741 0.14937 0.15352 0.15558 0.16250 0.16539 0.16989 0.17121 0.17874 0.18597 0.20036 0.20226 0.20528 0.21154 0.21644 0.22300 0.22710 0.23162 0.23993 0.25805 0.27448 0.28038 0.28930 0.30250 0.30635 0.30938 0.31299 0.31875 0.32969 0.33051 0.33211 0.33400 0.33497 0.33541 0.33714 0.33761 0.34186 0.34299 0.34713 0.34775 0.34947 0.35266 0.35702 0.36009 0.36079 0.36254 0.37240 0.39717 0.42099 0.42332 0.45914 0.47107 0.51179 0.59441 0.60220 Angle between quadratic step and forces= 74.95 degrees. 1 2 0.00032597 0.00000011 0.00000008 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 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 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 3.15325 2.75238 2.74935 3.38834 2.74978 2.58761 2.62332 2.71069 2.66015 2.94467 2.86502 2.91699 2.89362 2.07118 2.63294 2.61436 2.06409 2.06817 2.06537 2.05831 2.06539 2.06636 2.61976 2.63799 2.04539 2.64070 2.04535 2.62617 2.04512 2.86502 2.06864 2.07826 2.06411 2.06603 2.06445 2.05573 2.05565 2.05872 1.90148 1.90666 1.67080 2.09412 1.92050 1.92288 1.86881 2.00220 2.02969 1.74407 1.90179 1.98071 1.90916 1.98762 1.93121 1.92398 1.84800 1.84026 1.92818 1.93743 1.98153 1.89368 2.29219 2.09604 1.92224 1.92942 1.93981 1.89220 1.88399 1.89485 1.94165 1.93393 1.91177 1.89021 1.90062 1.88441 1.96367 2.17984 2.13953 2.05250 2.13938 2.09111 2.04985 2.11262 2.12072 2.07874 2.06809 2.13589 2.09241 2.11364 2.07713 1.88226 1.90993 1.90424 1.94267 1.93893 1.88552 1.92664 1.92333 1.93171 1.89376 1.89223 1.89527 1.88830 1.88851 1.85156 1.95192 1.93960 1.93967 -1.15226 1.16562 -3.13294 -1.06468 1.05324 3.13596 -3.02954 -0.91162 1.17111 0.90647 3.02439 -1.17607 1.67306 -0.41272 -2.51783 0.23901 -2.92081 1.15369 -3.09306 -0.87883 3.10590 -1.06157 0.99803 1.43959 -1.73383 0.41176 -1.67127 2.42240 -1.58861 2.61155 0.42204 2.53432 0.45130 -1.73822 -0.27996 2.91728 1.71478 -1.37117 -2.39757 0.79967 2.99815 -1.19437 0.91108 1.10775 -3.08477 -0.97932 -1.09569 0.99497 3.10042 -1.02001 1.08385 -3.12216 0.96010 3.06396 -1.14205 3.11904 -1.06028 1.01689 0.04371 -3.08014 3.13702 0.01317 3.07185 -0.04884 -0.00875 -3.12944 -3.12419 0.01541 -0.00258 3.13701 3.10270 -0.00577 -0.05919 3.11552 -0.01183 3.13019 3.13177 -0.00940 -3.09228 0.04889 0.01638 -3.12563 1.05427 -3.13739 -1.04074 -1.04092 1.05061 -3.13593 3.14027 -1.05139 1.04526 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 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-0.00006 -0.00006 -0.00007 -0.00007 -0.00010 -0.00011 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00002 0.00002 0.00001 -0.00004 -0.00003 -0.00004 -0.00002 0.00000 -0.00001 -0.00006 -0.00004 -0.00005 -0.00001 -0.00001 -0.00000 -0.00000 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00001 0.00002 0.00001 0.00000 0.00002 0.00000 0.00002 -0.00002 0.00001 -0.00000 0.00002 0.00001 -0.00001 -0.00000 -0.00003 -0.00016 -0.00018 -0.00018 -0.00015 -0.00017 -0.00016 -0.00016 -0.00018 -0.00017 3.15330 2.75236 2.74932 3.38833 2.74981 2.58760 2.62327 2.71072 2.66016 2.94467 2.86503 2.91699 2.89361 2.07118 2.63295 2.61436 2.06409 2.06817 2.06537 2.05831 2.06539 2.06636 2.61977 2.63799 2.04539 2.64069 2.04535 2.62618 2.04513 2.86500 2.06863 2.07825 2.06412 2.06604 2.06444 2.05573 2.05565 2.05872 1.90149 1.90667 1.67078 2.09413 1.92048 1.92287 1.86880 2.00223 2.02965 1.74407 1.90180 1.98074 1.90913 1.98763 1.93119 1.92397 1.84797 1.84024 1.92821 1.93745 1.98154 1.89367 2.29220 2.09605 1.92225 1.92942 1.93982 1.89220 1.88399 1.89484 1.94167 1.93393 1.91177 1.89022 1.90060 1.88440 1.96367 2.17985 2.13952 2.05250 2.13937 2.09113 2.04985 2.11261 2.12072 2.07878 2.06806 2.13588 2.09242 2.11363 2.07713 1.88227 1.90990 1.90423 1.94269 1.93895 1.88550 1.92664 1.92334 1.93173 1.89374 1.89223 1.89526 1.88831 1.88852 1.85156 1.95191 1.93960 1.93967 -1.15210 1.16580 -3.13277 -1.06459 1.05332 3.13606 -3.02944 -0.91153 1.17121 0.90657 3.02448 -1.17597 1.67297 -0.41283 -2.51793 0.23908 -2.92074 1.15346 -3.09331 -0.87903 3.10527 -1.06218 0.99738 1.43926 -1.73418 0.41186 -1.67115 2.42246 -1.58848 2.61169 0.42212 2.53445 0.45144 -1.73813 -0.28002 2.91722 1.71471 -1.37124 -2.39768 0.79956 2.99814 -1.19439 0.91106 1.10775 -3.08477 -0.97933 -1.09567 0.99499 3.10044 -1.02006 1.08382 -3.12220 0.96008 3.06396 -1.14206 3.11898 -1.06032 1.01684 0.04370 -3.08014 3.13701 0.01316 3.07183 -0.04886 -0.00876 -3.12946 -3.12417 0.01541 -0.00256 3.13702 3.10271 -0.00575 -0.05918 3.11554 -0.01185 3.13019 3.13177 -0.00938 -3.09227 0.04888 0.01638 -3.12565 1.05411 -3.13757 -1.04091 -1.04107 1.05044 -3.13609 3.14012 -1.05156 1.04509 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.001631 0.000326 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.816560e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 1 2 2 3 3 4 7 7 7 7 8 9 9 10 10 10 11 11 11 12 13 13 14 14 15 16 17 17 17 18 18 18 19 19 19 4 5 6 19 8 12 8 17 15 8 9 10 11 20 12 13 21 22 23 24 25 26 14 15 27 16 28 16 29 18 30 31 32 33 34 35 36 37 1.6686 1.4565 1.4549 1.793 1.4551 1.3693 1.3882 1.4344 1.4077 1.5583 1.5161 1.5436 1.5312 1.096 1.3933 1.3835 1.0923 1.0944 1.0929 1.0892 1.093 1.0935 1.3863 1.396 1.0824 1.3974 1.0824 1.3897 1.0822 1.5161 1.0947 1.0998 1.0923 1.0933 1.0925 1.0878 1.0878 1.0894 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 6 8 8 1 8 8 8 9 9 10 2 2 2 3 3 7 7 7 12 7 7 7 21 21 22 7 7 7 24 24 25 2 2 9 9 9 15 12 12 16 4 4 13 14 14 15 3 3 3 18 18 30 17 17 17 32 32 33 1 1 1 35 35 36 1 1 1 1 1 1 2 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 5 6 19 6 19 19 12 17 15 9 10 11 10 11 11 3 7 20 7 20 20 12 13 13 21 22 23 22 23 23 24 25 26 25 26 26 9 14 14 15 27 27 16 28 28 13 16 16 15 29 29 18 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 108.947 109.2437 95.7296 119.984 110.0363 110.1727 107.0748 114.7178 116.2927 99.928 108.9647 113.4865 109.3868 113.8821 110.6503 110.2362 105.8823 105.4394 110.4764 111.0065 113.5335 108.5 131.3328 120.0942 110.1365 110.5474 111.1432 108.415 107.9447 108.5669 111.2486 110.806 109.5364 108.3012 108.8973 107.9688 112.51 124.8955 122.5859 117.5997 122.5776 119.8119 117.4476 121.0441 121.5082 119.103 118.493 122.3776 119.8865 121.1025 119.011 107.8458 109.4309 109.1048 111.3066 111.0926 108.0325 110.3883 110.1987 110.6788 108.5043 108.4167 108.5907 108.1917 108.2038 106.0863 111.8369 111.1309 111.1348 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 6 19 4 4 4 5 5 5 6 6 6 12 12 12 8 8 17 17 17 8 8 8 1 1 9 9 9 10 10 10 11 11 11 8 8 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 7 7 13 13 7 7 12 12 2 2 9 9 9 9 27 27 12 12 28 28 4 4 13 13 3 3 3 30 30 30 31 31 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 4 4 4 19 19 19 19 19 19 19 19 19 8 8 8 12 12 8 8 8 17 17 17 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 15 15 15 35 36 37 35 36 37 35 36 37 3 7 20 9 14 2 7 20 18 30 31 13 16 2 3 20 2 3 20 2 3 20 12 13 12 13 12 13 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 2 14 2 14 15 27 15 27 16 28 16 28 4 16 4 16 15 29 15 29 14 29 14 29 32 33 34 32 33 34 32 33 -66.0196 66.7849 -179.5043 -61.0019 60.346 179.6774 -173.5797 -52.2318 67.0997 51.9371 173.285 -67.3836 95.8594 -23.647 -144.2612 13.6943 -167.3502 66.1014 -177.2194 -50.3532 177.9548 -60.8234 57.1831 82.4822 -99.3412 23.5919 -95.7566 138.7936 -91.0207 149.6309 24.181 145.2058 25.8574 -99.5925 -16.0403 167.1479 98.2494 -78.5624 -137.3707 45.8174 171.7815 -68.4326 52.201 63.4696 -176.7445 -56.1109 -62.7784 57.0074 177.641 -58.4425 62.1001 -178.8868 55.0096 175.5521 -65.4347 178.7079 -60.7496 58.2636 2.5043 -176.4789 179.7378 0.7545 176.004 -2.7985 -0.5012 -179.3036 -179.0028 0.8828 -0.1481 179.7376 177.7718 -0.3307 -3.3913 178.5063 -0.6777 179.3466 179.4372 -0.5384 -177.1748 2.8014 0.9387 -179.0851 60.4054 -179.7591 -59.6299 -59.6403 60.1953 -179.6755 179.9245 -60.24 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 553 A 534 A 534 842 553 76 76 1677.1499730791 37 37 37 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 -0.0387366846 0.000000 6.443167 0.000000 7.625131 2.332786 0.000000 1.668629 5.498379 6.468231 0.000000 1.456495 6.469591 7.461311 2.546358 0.000000 1.454891 6.535333 8.091332 2.549763 2.521132 0.000000 5.831802 2.405527 2.422540 5.051686 5.379271 6.369738 0.000000 6.909675 1.455122 1.388202 5.977270 6.669807 7.248222 1.558252 0.000000 4.585498 2.297189 3.102481 3.665604 4.425191 5.067982 1.516105 2.354008 0.000000 5.989833 3.194524 3.684833 5.625060 5.295357 6.398514 1.543605 2.524729 2.496992 0.000000 6.373361 3.707738 2.724127 5.516715 5.780735 7.185883 1.531236 2.583538 2.554020 2.528740 0.000000 5.130879 1.369305 3.036640 4.135953 5.274004 5.278944 2.362281 2.272105 1.393293 3.243750 3.615966 0.000000 3.351623 3.588824 4.315445 2.416998 3.233239 4.080462 2.642537 3.718310 1.383458 3.354968 3.211368 2.405882 0.000000 4.721400 2.443119 4.217938 3.687388 5.235685 4.622014 3.695084 3.608387 2.437963 4.461559 4.862683 1.386318 2.833801 0.000000 2.616650 4.091655 5.193556 1.407693 3.118178 3.129719 3.850480 4.633507 2.377424 4.520012 4.544295 2.729029 1.395965 2.412328 0.000000 3.495403 3.674460 5.175447 2.404037 4.243410 3.467974 4.272091 4.610739 2.781596 4.980788 5.231662 2.379178 2.440846 1.397397 1.389711 0.000000 8.804644 2.885682 1.434434 7.597690 8.750167 9.140932 3.747707 2.376976 4.332306 4.833598 4.122464 3.895717 5.579320 4.876860 6.287368 6.015110 0.000000 9.657750 4.240116 2.385183 8.310266 9.636619 10.121921 4.791501 3.668551 5.332504 6.023390 4.750171 5.032569 6.419898 5.906163 7.110482 6.909689 1.516102 0.000000 1.793035 7.976005 8.945329 2.568401 2.669432 2.670373 7.298436 8.401098 6.048536 7.592743 7.605056 6.624509 4.713311 6.119565 3.922436 4.771779 10.131685 10.814896 0.000000 7.687681 2.041517 2.054068 6.896113 7.353483 7.939229 2.234561 1.096019 3.254730 2.588830 3.200660 3.113262 4.614270 4.399321 5.546683 5.478779 2.590775 3.982171 9.257871 0.000000 5.397677 4.047715 4.539355 5.251487 4.508048 5.920948 2.176378 3.478573 2.767156 1.092268 2.794681 3.776782 3.168487 4.840736 4.357345 5.065981 5.789563 6.891840 6.951326 3.667260 0.000000 7.031481 3.791383 3.853872 6.676034 6.248176 7.464475 2.183199 2.834898 3.454234 1.094427 2.755696 4.128099 4.365591 5.414561 5.581315 6.029087 4.881409 6.025405 8.604851 2.546926 1.773717 0.000000 5.977357 2.929225 4.055799 5.713740 5.417920 6.133409 2.189590 2.709932 2.723528 1.092946 3.485776 3.057076 3.631812 4.127002 4.546483 4.761506 5.015622 6.359604 7.687468 2.621795 1.767255 1.775961 0.000000 6.569009 3.845612 2.478532 5.477863 6.155641 7.433549 2.177144 2.835778 2.790854 3.485899 1.089209 3.699094 3.357572 4.828599 4.545024 5.172584 3.827547 4.171004 7.649526 3.637132 3.785975 3.770137 4.334907 0.000000 7.382959 4.209413 2.896441 6.594042 6.697204 8.169595 2.174432 2.858993 3.493888 2.785407 1.092956 4.412316 4.264681 5.735839 5.604576 6.232226 4.122917 4.689136 8.636038 3.144652 3.169486 2.563156 3.778631 1.768776 0.000000 5.867006 4.486164 3.787910 5.181359 5.106196 6.817261 2.158746 3.519846 2.845976 2.746305 1.093468 4.135334 3.051625 5.258267 4.429048 5.363387 5.201774 5.794775 7.008182 4.114362 2.564094 3.059794 3.762977 1.775817 1.768504 0.000000 3.314609 4.464211 4.847323 2.635615 2.828990 4.332618 2.976574 4.315333 2.167495 3.514710 3.114690 3.403745 1.082374 3.915649 2.150025 3.411192 6.209343 6.951673 4.504550 5.154033 3.044748 4.428796 4.010819 3.342182 4.138191 2.596103 0.000000 5.555791 2.734899 4.644615 4.569892 6.181444 5.246984 4.510468 4.102212 3.417263 5.229250 5.732827 2.154287 3.916042 1.082351 3.402750 2.169125 5.004971 6.043135 6.904348 4.764376 5.719035 6.110140 4.758686 5.661060 6.527471 6.229088 4.997973 0.000000 3.558398 4.590893 6.152040 2.602941 4.605753 3.260939 5.353290 5.631561 3.863159 6.015659 6.295166 3.374690 3.406432 2.164804 2.135726 1.082233 6.889900 7.733346 4.600486 6.477122 6.060233 7.072835 5.727178 6.189806 7.305925 6.391895 4.280762 2.522124 0.000000 8.634499 2.562796 2.073802 7.411349 8.738295 8.822652 4.100672 2.654545 4.361802 5.160604 4.755217 3.592091 5.590654 4.335069 6.076942 5.572064 1.094675 2.168634 9.975652 2.929622 6.119503 5.368471 5.140507 4.464204 4.929389 5.787109 6.370808 4.257530 6.346539 0.000000 9.433414 3.280457 2.073581 8.347947 9.271901 9.721092 4.050657 2.624812 4.882353 4.842516 4.473170 4.478642 6.207526 5.544041 7.002435 6.744008 1.099767 2.169825 10.853377 2.357431 5.872736 4.678857 4.969471 4.393918 4.244960 5.557795 6.795646 5.638986 7.645193 1.775709 0.000000 9.232874 4.362658 2.643815 7.783544 9.321502 9.742863 4.907626 3.964741 5.182275 6.295983 4.802991 4.892110 6.107260 5.604931 6.673949 6.475155 2.155341 1.092282 10.260532 4.527170 7.068340 6.456421 6.657944 4.036251 4.948371 5.766993 6.647525 5.766724 7.232430 2.509403 3.075288 0.000000 10.591242 4.926635 3.341090 9.230491 10.625940 10.976694 5.761402 4.506992 6.279615 6.916896 5.808618 5.826639 7.399913 6.601132 8.011420 7.682062 2.153716 1.093297 11.758968 4.671480 7.838591 6.872871 7.160546 5.261991 5.693151 6.865988 7.985890 6.583091 8.442656 2.510568 2.510319 1.773808 0.000000 9.980378 4.819370 2.642034 8.675860 9.820028 10.560451 4.864206 3.944745 5.624871 6.037647 4.520621 5.574052 6.673028 6.582888 7.522792 7.504563 2.159117 1.092458 11.111291 4.181475 6.854717 5.895924 6.527228 3.953462 4.264627 5.533189 7.051730 6.849177 8.392236 3.075352 2.514852 1.772150 1.774912 0.000000 2.369870 8.135128 9.176971 2.729012 3.560432 2.851792 7.740969 8.698232 6.381371 8.160664 8.117480 6.767140 5.104386 6.066884 4.081156 4.672530 10.270977 10.912492 1.087844 9.595847 7.627204 9.207034 8.190264 8.060014 9.182667 7.628529 5.080701 6.733228 4.277639 10.019712 11.051805 10.291101 11.805121 11.293854 0.000000 2.370007 8.093755 8.782777 2.722895 2.852181 3.560462 7.180232 8.357162 6.026303 7.572233 7.267560 6.760636 4.646714 6.409628 4.071061 5.105808 10.020301 10.588962 1.087803 9.252771 6.900386 8.532714 7.819102 7.245004 8.283589 6.600685 4.253042 7.274382 5.081881 9.962269 10.768200 10.003170 11.568572 10.801032 1.801959 0.000000 2.341866 8.765042 9.815752 3.527388 2.929465 2.933204 8.023638 9.182260 6.836349 8.145713 8.353318 7.436140 5.520637 6.948442 4.802287 5.627909 11.024815 11.767617 1.089429 9.977887 7.419302 9.135035 8.201103 8.492383 9.346520 7.689456 5.244643 7.713974 5.431938 10.876393 11.695246 11.255208 12.719982 12.044083 1.795756 1.795764 0.000000 C13H18O5S 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 0 268.2010999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;2;3;4;5;6;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.9034,.1119,.0409;2.3465,-.7906,-1.2395;3.7096,.0355,.4638;-2.7063,-.6442,.9239;-3.5809,1.5273,-.078;-4.1872,-.6718,-1.1516;1.792,1.3315,-.2516;2.9657,.3887,-.6538;.6749,.3153,-.1171;1.4833,2.2792,-1.4303;2.0611,2.1298,1.027;1.0724,-.8642,-.7431;-.589,.4149,.4366;.2398,-1.9669,-.8559;-1.4307,-.6937,.3305;-1.0419,-1.8649,-.3086;4.8544,-.7837,.188;5.575,-1.0315,1.4986;-5.199,-.1229,1.258;3.6089,.8013,-1.4395;.5733,2.848,-1.2271;2.3059,2.9851,-1.5812;1.3308,1.7195,-2.3566;2.2579,1.4696,1.8706;2.9234,2.7891,.8988;1.1924,2.752,1.2593;-.9433,1.3149,.9224;.5731,-2.8697,-1.3513;-1.744,-2.686,-.3722;4.5282,-1.7227,-.2704;5.5053,-.2628,-.5293;4.9182,-1.5477,2.2023;6.46,-1.6513,1.3315;5.8907,-.088,1.9497;-5.3359,-1.1918,1.4063;-4.8979,.3777,2.1756;-6.0945,.3332,.8374; 0.8353427 0.1602391 0.1514906 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= 534 RedAO= T EigKep= 1.48D-06 NBF= 534 NBsUse= 532 1.00D-06 EigRej= 6.62D-07 NBFU= 532 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= 547 547 547 547 547 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1280.77726997765 -1280.77726998 1 1.276736386858e+03 -6.362115763267e+03 2.127490870037e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246101701 LenY= 4245795339 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= 37. Will process 38 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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. 11475 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 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= 111 IRICut= 277 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= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 77.76% of shell-pairs survive, threshold= 0.20 IRatSp=78. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 3.47D-14 1.00D-09 XBig12= 1.95D+02 5.97D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 3.47D-14 1.00D-09 XBig12= 4.86D+01 1.60D+00. 111 vectors produced by pass 2 Test12= 3.47D-14 1.00D-09 XBig12= 4.46D-01 7.47D-02. 111 vectors produced by pass 3 Test12= 3.47D-14 1.00D-09 XBig12= 2.62D-03 3.69D-03. 111 vectors produced by pass 4 Test12= 3.47D-14 1.00D-09 XBig12= 7.49D-06 2.26D-04. 97 vectors produced by pass 5 Test12= 3.47D-14 1.00D-09 XBig12= 1.16D-08 7.44D-06. 29 vectors produced by pass 6 Test12= 3.47D-14 1.00D-09 XBig12= 1.73D-11 6.67D-07. 4 vectors produced by pass 7 Test12= 3.47D-14 1.00D-09 XBig12= 2.34D-14 3.96D-08. 1 vectors produced by pass 8 Test12= 3.47D-14 1.00D-09 XBig12= 3.45D-17 1.65D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 686 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 243.166 6.541 179.570 -10.602 6.970 149.466 303.687 11.788 287.939 -24.077 23.307 236.807 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT58800.800S 2022-11-14T21:19:43.000 -89.08625 -19.18341 -19.15782 -19.14249 -19.13485 -19.13479 -10.28430 -10.24040 -10.23527 -10.22837 -10.22633 -10.20547 -10.18790 -10.18701 -10.18529 -10.18372 -10.17024 -10.16835 -10.16528 -8.14791 -6.11178 -6.10958 -6.10838 -1.15620 -1.10000 -1.05954 -1.03944 -1.02827 -0.87119 -0.83296 -0.80289 -0.77329 -0.75716 -0.74398 -0.69847 -0.68724 -0.66472 -0.64000 -0.62250 -0.59058 -0.57625 -0.54838 -0.53316 -0.52500 -0.51903 -0.50945 -0.49449 -0.47392 -0.47150 -0.46247 -0.45963 -0.45298 -0.44908 -0.44618 -0.43242 -0.42443 -0.41208 -0.40765 -0.40023 -0.39541 -0.38968 -0.37918 -0.37289 -0.37155 -0.36895 -0.35711 -0.35385 -0.34472 -0.33772 -0.33320 -0.32681 -0.32166 -0.30521 -0.29014 -0.26356 -0.23000 -0.02504 -0.01780 -0.00656 0.00086 0.01262 0.01670 0.01866 0.02313 0.03092 0.03329 0.03499 0.04060 0.04341 0.04697 0.04896 0.05234 0.05721 0.05998 0.06491 0.06596 0.07419 0.07570 0.07831 0.08077 0.08303 0.09058 0.09683 0.09719 0.10099 0.10303 0.10672 0.11127 0.11297 0.11826 0.12278 0.12781 0.13109 0.13297 0.13616 0.13920 0.14056 0.14826 0.15129 0.15391 0.15843 0.16006 0.16489 0.16727 0.17671 0.17838 0.17991 0.18335 0.18977 0.19243 0.19380 0.19806 0.20095 0.20616 0.20649 0.20882 0.21042 0.21309 0.21461 0.21956 0.22797 0.22968 0.23312 0.23401 0.23623 0.23937 0.24302 0.24392 0.24651 0.25365 0.25802 0.25935 0.26167 0.26751 0.26886 0.27681 0.28053 0.28474 0.28652 0.29422 0.29691 0.30131 0.30170 0.31310 0.31860 0.32341 0.32743 0.32941 0.33264 0.33824 0.34466 0.34756 0.35007 0.35474 0.36158 0.36700 0.37183 0.37516 0.37821 0.38456 0.39541 0.39817 0.40053 0.40502 0.41232 0.42234 0.42716 0.43156 0.43660 0.44516 0.45279 0.45970 0.46068 0.47089 0.47850 0.48639 0.49297 0.50448 0.51265 0.51840 0.52514 0.53368 0.54568 0.54830 0.55139 0.56144 0.57373 0.58676 0.59323 0.60076 0.60734 0.60847 0.61382 0.61767 0.62789 0.62861 0.63895 0.64178 0.64918 0.65586 0.65768 0.66128 0.67152 0.67412 0.67984 0.68487 0.68970 0.69473 0.69599 0.70081 0.70330 0.71489 0.72161 0.72730 0.72996 0.73875 0.74579 0.75167 0.75367 0.76532 0.78229 0.78873 0.80227 0.80602 0.81029 0.82519 0.83990 0.84426 0.84814 0.85132 0.87475 0.89378 0.89609 0.90713 0.91879 0.93749 0.94859 0.96826 0.97337 0.97879 0.99112 0.99499 1.00567 1.01452 1.02462 1.03150 1.05187 1.05713 1.07136 1.08237 1.09993 1.10235 1.10787 1.11821 1.12374 1.13367 1.14921 1.15418 1.16252 1.17900 1.19170 1.19595 1.20000 1.21594 1.23439 1.24135 1.25086 1.26566 1.27495 1.28859 1.29618 1.30306 1.31225 1.33356 1.34780 1.35558 1.37712 1.39334 1.40173 1.41214 1.45310 1.45407 1.46701 1.47467 1.48059 1.48857 1.50393 1.50931 1.51887 1.52839 1.53228 1.53842 1.54125 1.54853 1.56739 1.57072 1.58525 1.58931 1.59501 1.60337 1.60973 1.61601 1.62275 1.62380 1.64257 1.64484 1.65324 1.66356 1.67184 1.67674 1.68121 1.68466 1.68927 1.70197 1.70714 1.72057 1.72852 1.73110 1.73738 1.75191 1.76089 1.77486 1.79231 1.80252 1.80828 1.82889 1.84520 1.84965 1.85598 1.86636 1.87457 1.88226 1.89511 1.91145 1.91771 1.94406 1.94703 1.95125 1.96355 1.97576 1.98228 1.98849 2.00030 2.00479 2.01681 2.02781 2.03643 2.08346 2.08833 2.09509 2.11498 2.12419 2.14985 2.15700 2.16040 2.16376 2.17553 2.19237 2.19711 2.20786 2.23459 2.25092 2.25699 2.29465 2.31915 2.35194 2.38223 2.39475 2.41148 2.43473 2.45238 2.46709 2.46892 2.47973 2.48129 2.48342 2.50406 2.51313 2.52731 2.53254 2.53520 2.55224 2.55498 2.56801 2.57425 2.59389 2.59973 2.61008 2.61791 2.63247 2.64489 2.65447 2.66614 2.67130 2.68209 2.69332 2.71030 2.72369 2.73526 2.75039 2.76698 2.77781 2.78313 2.79947 2.81194 2.81247 2.81532 2.82467 2.83917 2.85358 2.86206 2.87088 2.88560 2.88718 2.89783 2.90608 2.92374 2.93266 2.94509 2.95637 2.96000 2.97315 2.98283 2.99942 3.01242 3.04606 3.06514 3.07840 3.11525 3.12067 3.13936 3.15816 3.19127 3.19269 3.22780 3.24231 3.25414 3.26408 3.28271 3.29367 3.30867 3.32546 3.35987 3.39541 3.44454 3.46664 3.53127 3.54907 3.59932 3.62345 3.64817 3.69161 3.71519 3.72326 3.78303 3.79852 3.80479 3.81031 3.81074 3.81429 3.83919 3.85381 3.95620 4.04181 4.06297 4.13451 4.15582 4.20421 4.21154 4.24207 4.30295 4.32584 4.40657 4.84977 5.00325 5.01289 5.02030 5.06071 5.11230 5.11772 5.12623 5.14090 5.19854 5.28827 5.37589 5.45579 5.60110 5.71634 5.83002 8.15327 17.33803 17.35076 17.43953 23.58859 23.77334 23.84532 23.86435 23.88779 23.92902 23.96853 23.97249 23.98416 23.99061 24.06688 24.11254 24.19169 49.86851 49.89110 49.92323 49.96547 49.98004 189.26639 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 S O O O O O 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 0.198399 -0.066076 -0.003634 -0.139080 -0.173804 -0.156749 0.713184 -0.525729 0.815414 -0.542521 -0.525488 -0.959866 -0.145453 -0.408234 -0.107399 0.212589 -0.022203 -0.510148 -0.497541 0.151205 0.157386 0.142902 0.152964 0.181897 0.152480 0.140725 0.133814 0.129111 0.136430 0.160219 0.128950 0.147763 0.142805 0.141156 0.213150 0.214536 0.216845 -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 S O O O O O C C C C C C C C C C C C C 0.198399 -0.066076 -0.003634 -0.139080 -0.173804 -0.156749 0.713184 -0.374525 0.815414 -0.089269 -0.050385 -0.959866 -0.011640 -0.279123 -0.107399 0.349019 0.266966 -0.078424 0.146991 0.00000 4.89393038e-01 -1.08417776e-01 9.48451948e-01 2.43165721e+02 6.54134134e+00 1.79569867e+02 -1.06015805e+01 6.96963575e+00 1.49465613e+02 -0.0018 -0.0005 0.0011 1.4102 1.9362 4.2282 18.3977 27.6745 35.3851 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.3875 27.6742 35.3831 53.3676 72.0179 100.3122 113.8328 143.8103 168.2213 178.5744 191.4734 230.3380 246.0775 250.1814 263.4903 275.1115 293.4469 311.4142 320.3457 341.6561 349.8430 393.6995 413.3714 446.4009 468.6429 475.7522 491.2262 523.6498 559.7438 573.7156 592.0889 621.3814 659.9556 703.6146 735.2941 762.6387 768.6076 818.4300 833.4016 834.0257 884.6527 902.0477 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/ethofume #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 ethofumesate CONF9 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 32 16 16 16 16 16 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 553 A 534 A 534 842 553 76 76 1677.1499730791 37 37 37 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 -0.0387366846 0.000000 6.443167 0.000000 7.625131 2.332786 0.000000 1.668629 5.498379 6.468231 0.000000 1.456495 6.469591 7.461311 2.546358 0.000000 1.454891 6.535333 8.091332 2.549763 2.521132 0.000000 5.831802 2.405527 2.422540 5.051686 5.379271 6.369738 0.000000 6.909675 1.455122 1.388202 5.977270 6.669807 7.248222 1.558252 0.000000 4.585498 2.297189 3.102481 3.665604 4.425191 5.067982 1.516105 2.354008 0.000000 5.989833 3.194524 3.684833 5.625060 5.295357 6.398514 1.543605 2.524729 2.496992 0.000000 6.373361 3.707738 2.724127 5.516715 5.780735 7.185883 1.531236 2.583538 2.554020 2.528740 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3.699094 3.357572 4.828599 4.545024 5.172584 3.827547 4.171004 7.649526 3.637132 3.785975 3.770137 4.334907 0.000000 7.382959 4.209413 2.896441 6.594042 6.697204 8.169595 2.174432 2.858993 3.493888 2.785407 1.092956 4.412316 4.264681 5.735839 5.604576 6.232226 4.122917 4.689136 8.636038 3.144652 3.169486 2.563156 3.778631 1.768776 0.000000 5.867006 4.486164 3.787910 5.181359 5.106196 6.817261 2.158746 3.519846 2.845976 2.746305 1.093468 4.135334 3.051625 5.258267 4.429048 5.363387 5.201774 5.794775 7.008182 4.114362 2.564094 3.059794 3.762977 1.775817 1.768504 0.000000 3.314609 4.464211 4.847323 2.635615 2.828990 4.332618 2.976574 4.315333 2.167495 3.514710 3.114690 3.403745 1.082374 3.915649 2.150025 3.411192 6.209343 6.951673 4.504550 5.154033 3.044748 4.428796 4.010819 3.342182 4.138191 2.596103 0.000000 5.555791 2.734899 4.644615 4.569892 6.181444 5.246984 4.510468 4.102212 3.417263 5.229250 5.732827 2.154287 3.916042 1.082351 3.402750 2.169125 5.004971 6.043135 6.904348 4.764376 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0.8353427 0.1602391 0.1514906 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= 534 RedAO= T EigKep= 1.48D-06 NBF= 534 NBsUse= 532 1.00D-06 EigRej= 6.62D-07 NBFU= 532 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= 547 547 547 547 547 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1280.77726997774 -1280.77726997770 0.000000000033 -1280.77726997776 -0.000000000055 -1280.77726998 3 1.276736386680e+03 -6.362115763060e+03 2.127490870007e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246101701 LenY= 4245795339 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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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 S O O O O O 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 0.198399 -0.066076 -0.003634 -0.139080 -0.173804 -0.156749 0.713185 -0.525729 0.815414 -0.542521 -0.525488 -0.959866 -0.145453 -0.408234 -0.107399 0.212589 -0.022203 -0.510148 -0.497541 0.151205 0.157386 0.142902 0.152964 0.181897 0.152480 0.140725 0.133814 0.129111 0.136430 0.160219 0.128950 0.147763 0.142805 0.141156 0.213150 0.214536 0.216845 -0.00000 1.2439 -0.2756 2.4107 2.7267 -98.8516 -119.0404 -124.2488 3.8825 -15.8830 -0.6339 15.1953 -4.9935 -10.2019 3.8825 -15.8830 -0.6339 -62.3085 -18.3870 8.6052 10.0666 -14.5327 68.6014 -8.3856 5.9512 -2.9195 -3.5588 -6497.8378 -1212.1813 -726.4898 -64.4563 -362.9201 29.8847 22.2895 -30.9860 -0.3761 -1495.1468 -1398.1226 -327.5495 -49.0779 -11.5786 -12.1273 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ06 APULGAR 2022-11-14T00:00:00.000 0 Wavefunction ethofumesate CONF9 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1280.77727 RMSD=6.470e-10 Dipole=-0.4385535,0.0753363,0.9761228 Quadrupole=12.1146746,-3.1844599,-8.9302147,4.0995648,10.5421027,1.0948281 PG=C01 [X(C13H18O5S1)] 0 3.8579330006 0.2382739486 -0.3342334349 0 -2.5074410835 0.6636677766 -1.2372581758 0 -3.7003029467 -0.2553734229 0.5444075724 0 2.6623688161 0.9060179721 0.6192166086 0 3.636290985 -1.1977929835 -0.4340609716 0 4.0101829364 1.0361202033 -1.5412836877 0 -1.7368606963 -1.4066544461 -0.2851384729 0 -3.0001137207 -0.5563837474 -0.6158651537 0 -0.6932982491 -0.3089424039 -0.2174579801 0 -1.4288889076 -2.3334182163 -1.4805378439 0 -1.8682570073 -2.2176270904 1.007046218 0 -1.215123374 0.8347815995 -0.8181732198 0 0.6053634891 -0.3110154362 0.2594383668 0 -0.4760335843 1.9963972302 -0.9802621352 0 1.3534850068 0.8571858551 0.1034285789 0 0.8401539857 1.9931713942 -0.5108391577 0 -4.9178365445 0.4744180321 0.3379692476 0 -5.5753845724 0.6729632114 1.6895523124 0 5.2026700706 0.5747295279 0.8030675214 0 -3.6562513654 -1.0193406445 -1.36179564 0 -0.4681501249 -2.8315055591 -1.3324185808 0 -2.2036072608 -3.0997637155 -1.582014804 0 -1.3745278018 -1.7677572528 -2.4141349886 0 -2.0632718816 -1.5704477539 1.8611570651 0 -2.6846387279 -2.9402750698 0.9305422868 0 -0.9429013948 -2.7718278741 1.1866339056 0 1.0546897752 -1.1799146699 0.7227446703 0 -0.9053099373 2.8694894842 -1.4545151442 0 1.4734127924 2.864440282 -0.616206314 0 -4.6912250586 1.4333873852 -0.1388318318 0 -5.569524835 -0.0968466827 -0.3391167171 0 -4.9183178434 1.2399521622 2.3527773956 0 -6.5129019884 1.2238331905 1.5759665982 0 -5.7917096158 -0.2897353926 2.1584641593 0 5.2674916434 1.6515480687 0.9432968243 0 4.9955297503 0.0568133677 1.7369690539 0 6.1031876252 0.1854466125 0.3293767012 Gaussian 16 14-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C13H18O5S)] 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 0 268.2010999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;2;3;4;5;6;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.8579,.2383,-.3342;-2.5074,.6637,-1.2373;-3.7003,-.2554,.5444;2.6624,.906,.6192;3.6363,-1.1978,-.4341;4.0102,1.0361,-1.5413;-1.7369,-1.4067,-.2851;-3.0001,-.5564,-.6159;-.6933,-.3089,-.2175;-1.4289,-2.3334,-1.4805;-1.8683,-2.2176,1.007;-1.2151,.8348,-.8182;.6054,-.311,.2594;-.476,1.9964,-.9803;1.3535,.8572,.1034;.8402,1.9932,-.5108;-4.9178,.4744,.338;-5.5754,.673,1.6896;5.2027,.5747,.8031;-3.6563,-1.0193,-1.3618;-.4682,-2.8315,-1.3324;-2.2036,-3.0998,-1.582;-1.3745,-1.7678,-2.4141;-2.0633,-1.5704,1.8612;-2.6846,-2.9403,.9305;-.9429,-2.7718,1.1866;1.0547,-1.1799,.7227;-.9053,2.8695,-1.4545;1.4734,2.8644,-.6162;-4.6912,1.4334,-.1388;-5.5695,-.0968,-.3391;-4.9183,1.24,2.3528;-6.5129,1.2238,1.576;-5.7917,-.2897,2.1585;5.2675,1.6515,.9433;4.9955,.0568,1.737;6.1032,.1854,.3294; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/ethofume #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 ethofumesate CONF9 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 32 16 16 16 16 16 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 553 A 534 A 534 842 553 76 76 1677.1499730791 37 37 37 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 -0.0387366846 0.000000 6.443167 0.000000 7.625131 2.332786 0.000000 1.668629 5.498379 6.468231 0.000000 1.456495 6.469591 7.461311 2.546358 0.000000 1.454891 6.535333 8.091332 2.549763 2.521132 0.000000 5.831802 2.405527 2.422540 5.051686 5.379271 6.369738 0.000000 6.909675 1.455122 1.388202 5.977270 6.669807 7.248222 1.558252 0.000000 4.585498 2.297189 3.102481 3.665604 4.425191 5.067982 1.516105 2.354008 0.000000 5.989833 3.194524 3.684833 5.625060 5.295357 6.398514 1.543605 2.524729 2.496992 0.000000 6.373361 3.707738 2.724127 5.516715 5.780735 7.185883 1.531236 2.583538 2.554020 2.528740 0.000000 5.130879 1.369305 3.036640 4.135953 5.274004 5.278944 2.362281 2.272105 1.393293 3.243750 3.615966 0.000000 3.351623 3.588824 4.315445 2.416998 3.233239 4.080462 2.642537 3.718310 1.383458 3.354968 3.211368 2.405882 0.000000 4.721400 2.443119 4.217938 3.687388 5.235685 4.622014 3.695084 3.608387 2.437963 4.461559 4.862683 1.386318 2.833801 0.000000 2.616650 4.091655 5.193556 1.407693 3.118178 3.129719 3.850480 4.633507 2.377424 4.520012 4.544295 2.729029 1.395965 2.412328 0.000000 3.495403 3.674460 5.175447 2.404037 4.243410 3.467974 4.272091 4.610739 2.781596 4.980788 5.231662 2.379178 2.440846 1.397397 1.389711 0.000000 8.804644 2.885682 1.434434 7.597690 8.750167 9.140932 3.747707 2.376976 4.332306 4.833598 4.122464 3.895717 5.579320 4.876860 6.287368 6.015110 0.000000 9.657750 4.240116 2.385183 8.310266 9.636619 10.121921 4.791501 3.668551 5.332504 6.023390 4.750171 5.032569 6.419898 5.906163 7.110482 6.909689 1.516102 0.000000 1.793035 7.976005 8.945329 2.568401 2.669432 2.670373 7.298436 8.401098 6.048536 7.592743 7.605056 6.624509 4.713311 6.119565 3.922436 4.771779 10.131685 10.814896 0.000000 7.687681 2.041517 2.054068 6.896113 7.353483 7.939229 2.234561 1.096019 3.254730 2.588830 3.200660 3.113262 4.614270 4.399321 5.546683 5.478779 2.590775 3.982171 9.257871 0.000000 5.397677 4.047715 4.539355 5.251487 4.508048 5.920948 2.176378 3.478573 2.767156 1.092268 2.794681 3.776782 3.168487 4.840736 4.357345 5.065981 5.789563 6.891840 6.951326 3.667260 0.000000 7.031481 3.791383 3.853872 6.676034 6.248176 7.464475 2.183199 2.834898 3.454234 1.094427 2.755696 4.128099 4.365591 5.414561 5.581315 6.029087 4.881409 6.025405 8.604851 2.546926 1.773717 0.000000 5.977357 2.929225 4.055799 5.713740 5.417920 6.133409 2.189590 2.709932 2.723528 1.092946 3.485776 3.057076 3.631812 4.127002 4.546483 4.761506 5.015622 6.359604 7.687468 2.621795 1.767255 1.775961 0.000000 6.569009 3.845612 2.478532 5.477863 6.155641 7.433549 2.177144 2.835778 2.790854 3.485899 1.089209 3.699094 3.357572 4.828599 4.545024 5.172584 3.827547 4.171004 7.649526 3.637132 3.785975 3.770137 4.334907 0.000000 7.382959 4.209413 2.896441 6.594042 6.697204 8.169595 2.174432 2.858993 3.493888 2.785407 1.092956 4.412316 4.264681 5.735839 5.604576 6.232226 4.122917 4.689136 8.636038 3.144652 3.169486 2.563156 3.778631 1.768776 0.000000 5.867006 4.486164 3.787910 5.181359 5.106196 6.817261 2.158746 3.519846 2.845976 2.746305 1.093468 4.135334 3.051625 5.258267 4.429048 5.363387 5.201774 5.794775 7.008182 4.114362 2.564094 3.059794 3.762977 1.775817 1.768504 0.000000 3.314609 4.464211 4.847323 2.635615 2.828990 4.332618 2.976574 4.315333 2.167495 3.514710 3.114690 3.403745 1.082374 3.915649 2.150025 3.411192 6.209343 6.951673 4.504550 5.154033 3.044748 4.428796 4.010819 3.342182 4.138191 2.596103 0.000000 5.555791 2.734899 4.644615 4.569892 6.181444 5.246984 4.510468 4.102212 3.417263 5.229250 5.732827 2.154287 3.916042 1.082351 3.402750 2.169125 5.004971 6.043135 6.904348 4.764376 5.719035 6.110140 4.758686 5.661060 6.527471 6.229088 4.997973 0.000000 3.558398 4.590893 6.152040 2.602941 4.605753 3.260939 5.353290 5.631561 3.863159 6.015659 6.295166 3.374690 3.406432 2.164804 2.135726 1.082233 6.889900 7.733346 4.600486 6.477122 6.060233 7.072835 5.727178 6.189806 7.305925 6.391895 4.280762 2.522124 0.000000 8.634499 2.562796 2.073802 7.411349 8.738295 8.822652 4.100672 2.654545 4.361802 5.160604 4.755217 3.592091 5.590654 4.335069 6.076942 5.572064 1.094675 2.168634 9.975652 2.929622 6.119503 5.368471 5.140507 4.464204 4.929389 5.787109 6.370808 4.257530 6.346539 0.000000 9.433414 3.280457 2.073581 8.347947 9.271901 9.721092 4.050657 2.624812 4.882353 4.842516 4.473170 4.478642 6.207526 5.544041 7.002435 6.744008 1.099767 2.169825 10.853377 2.357431 5.872736 4.678857 4.969471 4.393918 4.244960 5.557795 6.795646 5.638986 7.645193 1.775709 0.000000 9.232874 4.362658 2.643815 7.783544 9.321502 9.742863 4.907626 3.964741 5.182275 6.295983 4.802991 4.892110 6.107260 5.604931 6.673949 6.475155 2.155341 1.092282 10.260532 4.527170 7.068340 6.456421 6.657944 4.036251 4.948371 5.766993 6.647525 5.766724 7.232430 2.509403 3.075288 0.000000 10.591242 4.926635 3.341090 9.230491 10.625940 10.976694 5.761402 4.506992 6.279615 6.916896 5.808618 5.826639 7.399913 6.601132 8.011420 7.682062 2.153716 1.093297 11.758968 4.671480 7.838591 6.872871 7.160546 5.261991 5.693151 6.865988 7.985890 6.583091 8.442656 2.510568 2.510319 1.773808 0.000000 9.980378 4.819370 2.642034 8.675860 9.820028 10.560451 4.864206 3.944745 5.624871 6.037647 4.520621 5.574052 6.673028 6.582888 7.522792 7.504563 2.159117 1.092458 11.111291 4.181475 6.854717 5.895924 6.527228 3.953462 4.264627 5.533189 7.051730 6.849177 8.392236 3.075352 2.514852 1.772150 1.774912 0.000000 2.369870 8.135128 9.176971 2.729012 3.560432 2.851792 7.740969 8.698232 6.381371 8.160664 8.117480 6.767140 5.104386 6.066884 4.081156 4.672530 10.270977 10.912492 1.087844 9.595847 7.627204 9.207034 8.190264 8.060014 9.182667 7.628529 5.080701 6.733228 4.277639 10.019712 11.051805 10.291101 11.805121 11.293854 0.000000 2.370007 8.093755 8.782777 2.722895 2.852181 3.560462 7.180232 8.357162 6.026303 7.572233 7.267560 6.760636 4.646714 6.409628 4.071061 5.105808 10.020301 10.588962 1.087803 9.252771 6.900386 8.532714 7.819102 7.245004 8.283589 6.600685 4.253042 7.274382 5.081881 9.962269 10.768200 10.003170 11.568572 10.801032 1.801959 0.000000 2.341866 8.765042 9.815752 3.527388 2.929465 2.933204 8.023638 9.182260 6.836349 8.145713 8.353318 7.436140 5.520637 6.948442 4.802287 5.627909 11.024815 11.767617 1.089429 9.977887 7.419302 9.135035 8.201103 8.492383 9.346520 7.689456 5.244643 7.713974 5.431938 10.876393 11.695246 11.255208 12.719982 12.044083 1.795756 1.795764 0.000000 C13H18O5S 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 0 268.2010999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;2;3;4;5;6;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.9034,.1119,.0409;2.3465,-.7906,-1.2395;3.7096,.0355,.4638;-2.7063,-.6442,.9239;-3.5809,1.5273,-.078;-4.1872,-.6718,-1.1516;1.792,1.3315,-.2516;2.9657,.3887,-.6538;.6749,.3153,-.1171;1.4833,2.2792,-1.4303;2.0611,2.1298,1.027;1.0724,-.8642,-.7431;-.589,.4149,.4366;.2398,-1.9669,-.8559;-1.4307,-.6937,.3305;-1.0419,-1.8649,-.3086;4.8544,-.7837,.188;5.575,-1.0315,1.4986;-5.199,-.1229,1.258;3.6089,.8013,-1.4395;.5733,2.848,-1.2271;2.3059,2.9851,-1.5812;1.3308,1.7195,-2.3566;2.2579,1.4696,1.8706;2.9234,2.7891,.8988;1.1924,2.752,1.2593;-.9433,1.3149,.9224;.5731,-2.8697,-1.3513;-1.744,-2.686,-.3722;4.5282,-1.7227,-.2704;5.5053,-.2628,-.5293;4.9182,-1.5477,2.2023;6.46,-1.6513,1.3315;5.8907,-.088,1.9497;-5.3359,-1.1918,1.4063;-4.8979,.3777,2.1756;-6.0945,.3332,.8374; 0.8353427 0.1602391 0.1514906 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= 534 RedAO= T EigKep= 1.48D-06 NBF= 534 NBsUse= 532 1.00D-06 EigRej= 6.62D-07 NBFU= 532 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= 547 547 547 547 547 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1280.77726997774 -1280.77726997757 0.000000000166 -1280.77726997758 -0.000000000009 -1280.77726998 3 1.276736386680e+03 -6.362115763059e+03 2.127490870007e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246101701 LenY= 4245795339 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 4.8379 256.28 0.0536 0.000 75 78 -0.24979 76 77 0.64432 -1280.59948062 2 Singlet-A 5.2825 234.71 0.1657 0.000 75 77 0.16764 76 78 0.66248 76 79 0.11231 3 Singlet-A 5.5123 224.92 0.0171 0.000 75 77 -0.12078 76 79 0.66058 76 80 -0.15134 4 Singlet-A 5.7120 217.06 0.0020 0.000 75 77 -0.10317 76 79 0.13940 76 80 0.66829 76 82 -0.11329 5 Singlet-A 6.0132 206.19 0.0036 0.000 75 77 0.10404 76 80 0.11418 76 81 -0.16481 76 82 0.61275 76 83 -0.21768 76 84 0.12032 6 Singlet-A 6.0342 205.47 0.0149 0.000 75 77 0.12301 76 81 0.61759 76 84 0.27849 7 Singlet-A 6.1561 201.40 0.0129 0.000 76 79 0.10408 76 81 -0.14692 76 82 0.12698 76 83 0.61311 76 84 0.25638 8 Singlet-A 6.2075 199.73 0.0414 0.000 75 77 0.12157 75 78 -0.23626 76 81 -0.22947 76 82 -0.26172 76 83 -0.22291 76 84 0.47549 9 Singlet-A 6.2180 199.40 0.1065 0.000 75 77 0.31428 75 78 0.50800 75 79 0.20213 75 84 -0.10229 76 77 0.16230 76 84 0.12125 10 Singlet-A 6.4169 193.22 0.1950 0.000 74 77 0.27440 75 77 -0.36949 75 78 0.10451 75 79 0.40213 76 78 0.12234 76 84 0.17307 76 85 0.10275 76 86 0.10096 PT27600.600S 2022-11-14T21:39:53.000 -89.08625 -19.18341 -19.15782 -19.14249 -19.13485 -19.13479 -10.28430 -10.24040 -10.23527 -10.22837 -10.22633 -10.20547 -10.18790 -10.18701 -10.18529 -10.18372 -10.17024 -10.16835 -10.16528 -8.14791 -6.11178 -6.10958 -6.10838 -1.15620 -1.10000 -1.05954 -1.03944 -1.02827 -0.87119 -0.83296 -0.80289 -0.77329 -0.75716 -0.74398 -0.69847 -0.68724 -0.66472 -0.64000 -0.62250 -0.59058 -0.57625 -0.54838 -0.53316 -0.52500 -0.51903 -0.50945 -0.49449 -0.47392 -0.47150 -0.46247 -0.45963 -0.45298 -0.44908 -0.44618 -0.43242 -0.42443 -0.41208 -0.40765 -0.40023 -0.39541 -0.38968 -0.37918 -0.37289 -0.37155 -0.36895 -0.35711 -0.35385 -0.34472 -0.33772 -0.33320 -0.32681 -0.32166 -0.30521 -0.29014 -0.26356 -0.23000 -0.02504 -0.01780 -0.00656 0.00086 0.01262 0.01670 0.01866 0.02313 0.03092 0.03329 0.03499 0.04060 0.04341 0.04697 0.04896 0.05234 0.05721 0.05998 0.06491 0.06596 0.07419 0.07570 0.07831 0.08077 0.08303 0.09058 0.09683 0.09719 0.10099 0.10303 0.10672 0.11127 0.11297 0.11826 0.12278 0.12781 0.13109 0.13297 0.13616 0.13920 0.14056 0.14826 0.15129 0.15391 0.15843 0.16006 0.16489 0.16727 0.17671 0.17838 0.17991 0.18335 0.18977 0.19243 0.19380 0.19806 0.20095 0.20616 0.20649 0.20882 0.21042 0.21309 0.21461 0.21956 0.22797 0.22968 0.23312 0.23401 0.23623 0.23937 0.24302 0.24392 0.24651 0.25365 0.25802 0.25935 0.26167 0.26751 0.26886 0.27681 0.28053 0.28474 0.28652 0.29422 0.29691 0.30131 0.30170 0.31310 0.31860 0.32341 0.32743 0.32941 0.33264 0.33824 0.34466 0.34756 0.35007 0.35474 0.36158 0.36700 0.37183 0.37516 0.37821 0.38456 0.39541 0.39817 0.40053 0.40502 0.41232 0.42234 0.42716 0.43156 0.43660 0.44516 0.45279 0.45970 0.46068 0.47089 0.47850 0.48639 0.49297 0.50448 0.51265 0.51840 0.52514 0.53368 0.54568 0.54830 0.55139 0.56144 0.57373 0.58676 0.59323 0.60076 0.60734 0.60847 0.61382 0.61767 0.62789 0.62861 0.63895 0.64178 0.64918 0.65586 0.65768 0.66128 0.67152 0.67412 0.67984 0.68487 0.68970 0.69473 0.69599 0.70081 0.70330 0.71489 0.72161 0.72730 0.72996 0.73875 0.74579 0.75167 0.75367 0.76532 0.78229 0.78873 0.80227 0.80602 0.81029 0.82519 0.83990 0.84426 0.84814 0.85132 0.87475 0.89378 0.89609 0.90713 0.91879 0.93749 0.94859 0.96826 0.97337 0.97879 0.99112 0.99499 1.00567 1.01452 1.02462 1.03150 1.05187 1.05713 1.07136 1.08237 1.09993 1.10235 1.10787 1.11821 1.12374 1.13367 1.14921 1.15418 1.16252 1.17900 1.19170 1.19595 1.20000 1.21594 1.23439 1.24135 1.25086 1.26566 1.27495 1.28859 1.29618 1.30306 1.31225 1.33356 1.34780 1.35558 1.37712 1.39334 1.40173 1.41214 1.45310 1.45407 1.46701 1.47467 1.48059 1.48857 1.50393 1.50931 1.51887 1.52839 1.53228 1.53842 1.54125 1.54853 1.56739 1.57072 1.58525 1.58931 1.59501 1.60337 1.60973 1.61601 1.62275 1.62380 1.64257 1.64484 1.65324 1.66356 1.67184 1.67674 1.68121 1.68466 1.68927 1.70197 1.70714 1.72057 1.72852 1.73110 1.73738 1.75191 1.76089 1.77486 1.79231 1.80252 1.80828 1.82889 1.84520 1.84965 1.85598 1.86636 1.87457 1.88226 1.89511 1.91145 1.91771 1.94406 1.94703 1.95125 1.96355 1.97576 1.98228 1.98849 2.00030 2.00479 2.01681 2.02781 2.03643 2.08346 2.08833 2.09509 2.11498 2.12419 2.14985 2.15700 2.16040 2.16376 2.17553 2.19237 2.19711 2.20786 2.23459 2.25092 2.25699 2.29465 2.31915 2.35194 2.38223 2.39475 2.41148 2.43473 2.45238 2.46709 2.46892 2.47973 2.48129 2.48342 2.50406 2.51313 2.52731 2.53254 2.53520 2.55224 2.55498 2.56801 2.57425 2.59389 2.59973 2.61008 2.61791 2.63247 2.64489 2.65447 2.66614 2.67130 2.68209 2.69332 2.71030 2.72369 2.73526 2.75039 2.76698 2.77781 2.78313 2.79947 2.81194 2.81247 2.81532 2.82467 2.83917 2.85358 2.86206 2.87088 2.88560 2.88718 2.89783 2.90608 2.92374 2.93266 2.94509 2.95637 2.96000 2.97315 2.98283 2.99942 3.01242 3.04606 3.06514 3.07840 3.11525 3.12067 3.13936 3.15816 3.19127 3.19269 3.22780 3.24231 3.25414 3.26408 3.28271 3.29367 3.30867 3.32546 3.35987 3.39541 3.44454 3.46664 3.53127 3.54907 3.59932 3.62345 3.64817 3.69161 3.71519 3.72326 3.78303 3.79852 3.80479 3.81031 3.81074 3.81429 3.83919 3.85381 3.95620 4.04181 4.06297 4.13451 4.15582 4.20421 4.21154 4.24207 4.30295 4.32584 4.40657 4.84977 5.00325 5.01289 5.02030 5.06071 5.11230 5.11772 5.12623 5.14090 5.19854 5.28827 5.37589 5.45579 5.60110 5.71634 5.83002 8.15327 17.33803 17.35076 17.43953 23.58859 23.77334 23.84532 23.86435 23.88779 23.92902 23.96853 23.97249 23.98416 23.99061 24.06688 24.11254 24.19169 49.86851 49.89110 49.92323 49.96547 49.98004 189.26639 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 S O O O O O 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 0.198399 -0.066076 -0.003634 -0.139080 -0.173804 -0.156749 0.713185 -0.525729 0.815414 -0.542521 -0.525488 -0.959866 -0.145453 -0.408234 -0.107399 0.212589 -0.022203 -0.510148 -0.497541 0.151205 0.157386 0.142902 0.152964 0.181897 0.152480 0.140725 0.133814 0.129111 0.136430 0.160219 0.128950 0.147763 0.142805 0.141156 0.213150 0.214536 0.216845 -0.00000 1.2439 -0.2756 2.4107 2.7267 -98.8516 -119.0404 -124.2488 3.8825 -15.8830 -0.6339 15.1953 -4.9935 -10.2019 3.8825 -15.8830 -0.6339 -62.3085 -18.3870 8.6052 10.0666 -14.5327 68.6014 -8.3856 5.9512 -2.9195 -3.5588 -6497.8378 -1212.1813 -726.4898 -64.4563 -362.9201 29.8847 22.2895 -30.9860 -0.3761 -1495.1468 -1398.1226 -327.5495 -49.0779 -11.5786 -12.1273 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ06 APULGAR 2022-11-14T00:00:00.000 0 Electronic spectrum ethofumesate CONF9 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1280.77727 RMSD=6.450e-10 PG=C01 [X(C13H18O5S1)] 0 3.8579330006 0.2382739486 -0.3342334349 0 -2.5074410835 0.6636677766 -1.2372581758 0 -3.7003029467 -0.2553734229 0.5444075724 0 2.6623688161 0.9060179721 0.6192166086 0 3.636290985 -1.1977929835 -0.4340609716 0 4.0101829364 1.0361202033 -1.5412836877 0 -1.7368606963 -1.4066544461 -0.2851384729 0 -3.0001137207 -0.5563837474 -0.6158651537 0 -0.6932982491 -0.3089424039 -0.2174579801 0 -1.4288889076 -2.3334182163 -1.4805378439 0 -1.8682570073 -2.2176270904 1.007046218 0 -1.215123374 0.8347815995 -0.8181732198 0 0.6053634891 -0.3110154362 0.2594383668 0 -0.4760335843 1.9963972302 -0.9802621352 0 1.3534850068 0.8571858551 0.1034285789 0 0.8401539857 1.9931713942 -0.5108391577 0 -4.9178365445 0.4744180321 0.3379692476 0 -5.5753845724 0.6729632114 1.6895523124 0 5.2026700706 0.5747295279 0.8030675214 0 -3.6562513654 -1.0193406445 -1.36179564 0 -0.4681501249 -2.8315055591 -1.3324185808 0 -2.2036072608 -3.0997637155 -1.582014804 0 -1.3745278018 -1.7677572528 -2.4141349886 0 -2.0632718816 -1.5704477539 1.8611570651 0 -2.6846387279 -2.9402750698 0.9305422868 0 -0.9429013948 -2.7718278741 1.1866339056 0 1.0546897752 -1.1799146699 0.7227446703 0 -0.9053099373 2.8694894842 -1.4545151442 0 1.4734127924 2.864440282 -0.616206314 0 -4.6912250586 1.4333873852 -0.1388318318 0 -5.569524835 -0.0968466827 -0.3391167171 0 -4.9183178434 1.2399521622 2.3527773956 0 -6.5129019884 1.2238331905 1.5759665982 0 -5.7917096158 -0.2897353926 2.1584641593 0 5.2674916434 1.6515480687 0.9432968243 0 4.9955297503 0.0568133677 1.7369690539 0 6.1031876252 0.1854466125 0.3293767012 Gaussian 16 14-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C13H18O5S)] 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 0 268.2010999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;2;3;4;5;6;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.8579,.2383,-.3342;-2.5074,.6637,-1.2373;-3.7003,-.2554,.5444;2.6624,.906,.6192;3.6363,-1.1978,-.4341;4.0102,1.0361,-1.5413;-1.7369,-1.4067,-.2851;-3.0001,-.5564,-.6159;-.6933,-.3089,-.2175;-1.4289,-2.3334,-1.4805;-1.8683,-2.2176,1.007;-1.2151,.8348,-.8182;.6054,-.311,.2594;-.476,1.9964,-.9803;1.3535,.8572,.1034;.8402,1.9932,-.5108;-4.9178,.4744,.338;-5.5754,.673,1.6896;5.2027,.5747,.8031;-3.6563,-1.0193,-1.3618;-.4682,-2.8315,-1.3324;-2.2036,-3.0998,-1.582;-1.3745,-1.7678,-2.4141;-2.0633,-1.5704,1.8612;-2.6846,-2.9403,.9305;-.9429,-2.7718,1.1866;1.0547,-1.1799,.7227;-.9053,2.8695,-1.4545;1.4734,2.8644,-.6162;-4.6912,1.4334,-.1388;-5.5695,-.0968,-.3391;-4.9183,1.24,2.3528;-6.5129,1.2238,1.576;-5.7917,-.2897,2.1585;5.2675,1.6515,.9433;4.9955,.0568,1.737;6.1032,.1854,.3294; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/ethofume #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 ethofumesate CONF9 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 32 16 16 16 16 16 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1025 A 911 A 911 1314 1025 76 76 1677.1499730791 37 37 37 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 -0.0387366846 0.000000 6.443167 0.000000 7.625131 2.332786 0.000000 1.668629 5.498379 6.468231 0.000000 1.456495 6.469591 7.461311 2.546358 0.000000 1.454891 6.535333 8.091332 2.549763 2.521132 0.000000 5.831802 2.405527 2.422540 5.051686 5.379271 6.369738 0.000000 6.909675 1.455122 1.388202 5.977270 6.669807 7.248222 1.558252 0.000000 4.585498 2.297189 3.102481 3.665604 4.425191 5.067982 1.516105 2.354008 0.000000 5.989833 3.194524 3.684833 5.625060 5.295357 6.398514 1.543605 2.524729 2.496992 0.000000 6.373361 3.707738 2.724127 5.516715 5.780735 7.185883 1.531236 2.583538 2.554020 2.528740 0.000000 5.130879 1.369305 3.036640 4.135953 5.274004 5.278944 2.362281 2.272105 1.393293 3.243750 3.615966 0.000000 3.351623 3.588824 4.315445 2.416998 3.233239 4.080462 2.642537 3.718310 1.383458 3.354968 3.211368 2.405882 0.000000 4.721400 2.443119 4.217938 3.687388 5.235685 4.622014 3.695084 3.608387 2.437963 4.461559 4.862683 1.386318 2.833801 0.000000 2.616650 4.091655 5.193556 1.407693 3.118178 3.129719 3.850480 4.633507 2.377424 4.520012 4.544295 2.729029 1.395965 2.412328 0.000000 3.495403 3.674460 5.175447 2.404037 4.243410 3.467974 4.272091 4.610739 2.781596 4.980788 5.231662 2.379178 2.440846 1.397397 1.389711 0.000000 8.804644 2.885682 1.434434 7.597690 8.750167 9.140932 3.747707 2.376976 4.332306 4.833598 4.122464 3.895717 5.579320 4.876860 6.287368 6.015110 0.000000 9.657750 4.240116 2.385183 8.310266 9.636619 10.121921 4.791501 3.668551 5.332504 6.023390 4.750171 5.032569 6.419898 5.906163 7.110482 6.909689 1.516102 0.000000 1.793035 7.976005 8.945329 2.568401 2.669432 2.670373 7.298436 8.401098 6.048536 7.592743 7.605056 6.624509 4.713311 6.119565 3.922436 4.771779 10.131685 10.814896 0.000000 7.687681 2.041517 2.054068 6.896113 7.353483 7.939229 2.234561 1.096019 3.254730 2.588830 3.200660 3.113262 4.614270 4.399321 5.546683 5.478779 2.590775 3.982171 9.257871 0.000000 5.397677 4.047715 4.539355 5.251487 4.508048 5.920948 2.176378 3.478573 2.767156 1.092268 2.794681 3.776782 3.168487 4.840736 4.357345 5.065981 5.789563 6.891840 6.951326 3.667260 0.000000 7.031481 3.791383 3.853872 6.676034 6.248176 7.464475 2.183199 2.834898 3.454234 1.094427 2.755696 4.128099 4.365591 5.414561 5.581315 6.029087 4.881409 6.025405 8.604851 2.546926 1.773717 0.000000 5.977357 2.929225 4.055799 5.713740 5.417920 6.133409 2.189590 2.709932 2.723528 1.092946 3.485776 3.057076 3.631812 4.127002 4.546483 4.761506 5.015622 6.359604 7.687468 2.621795 1.767255 1.775961 0.000000 6.569009 3.845612 2.478532 5.477863 6.155641 7.433549 2.177144 2.835778 2.790854 3.485899 1.089209 3.699094 3.357572 4.828599 4.545024 5.172584 3.827547 4.171004 7.649526 3.637132 3.785975 3.770137 4.334907 0.000000 7.382959 4.209413 2.896441 6.594042 6.697204 8.169595 2.174432 2.858993 3.493888 2.785407 1.092956 4.412316 4.264681 5.735839 5.604576 6.232226 4.122917 4.689136 8.636038 3.144652 3.169486 2.563156 3.778631 1.768776 0.000000 5.867006 4.486164 3.787910 5.181359 5.106196 6.817261 2.158746 3.519846 2.845976 2.746305 1.093468 4.135334 3.051625 5.258267 4.429048 5.363387 5.201774 5.794775 7.008182 4.114362 2.564094 3.059794 3.762977 1.775817 1.768504 0.000000 3.314609 4.464211 4.847323 2.635615 2.828990 4.332618 2.976574 4.315333 2.167495 3.514710 3.114690 3.403745 1.082374 3.915649 2.150025 3.411192 6.209343 6.951673 4.504550 5.154033 3.044748 4.428796 4.010819 3.342182 4.138191 2.596103 0.000000 5.555791 2.734899 4.644615 4.569892 6.181444 5.246984 4.510468 4.102212 3.417263 5.229250 5.732827 2.154287 3.916042 1.082351 3.402750 2.169125 5.004971 6.043135 6.904348 4.764376 5.719035 6.110140 4.758686 5.661060 6.527471 6.229088 4.997973 0.000000 3.558398 4.590893 6.152040 2.602941 4.605753 3.260939 5.353290 5.631561 3.863159 6.015659 6.295166 3.374690 3.406432 2.164804 2.135726 1.082233 6.889900 7.733346 4.600486 6.477122 6.060233 7.072835 5.727178 6.189806 7.305925 6.391895 4.280762 2.522124 0.000000 8.634499 2.562796 2.073802 7.411349 8.738295 8.822652 4.100672 2.654545 4.361802 5.160604 4.755217 3.592091 5.590654 4.335069 6.076942 5.572064 1.094675 2.168634 9.975652 2.929622 6.119503 5.368471 5.140507 4.464204 4.929389 5.787109 6.370808 4.257530 6.346539 0.000000 9.433414 3.280457 2.073581 8.347947 9.271901 9.721092 4.050657 2.624812 4.882353 4.842516 4.473170 4.478642 6.207526 5.544041 7.002435 6.744008 1.099767 2.169825 10.853377 2.357431 5.872736 4.678857 4.969471 4.393918 4.244960 5.557795 6.795646 5.638986 7.645193 1.775709 0.000000 9.232874 4.362658 2.643815 7.783544 9.321502 9.742863 4.907626 3.964741 5.182275 6.295983 4.802991 4.892110 6.107260 5.604931 6.673949 6.475155 2.155341 1.092282 10.260532 4.527170 7.068340 6.456421 6.657944 4.036251 4.948371 5.766993 6.647525 5.766724 7.232430 2.509403 3.075288 0.000000 10.591242 4.926635 3.341090 9.230491 10.625940 10.976694 5.761402 4.506992 6.279615 6.916896 5.808618 5.826639 7.399913 6.601132 8.011420 7.682062 2.153716 1.093297 11.758968 4.671480 7.838591 6.872871 7.160546 5.261991 5.693151 6.865988 7.985890 6.583091 8.442656 2.510568 2.510319 1.773808 0.000000 9.980378 4.819370 2.642034 8.675860 9.820028 10.560451 4.864206 3.944745 5.624871 6.037647 4.520621 5.574052 6.673028 6.582888 7.522792 7.504563 2.159117 1.092458 11.111291 4.181475 6.854717 5.895924 6.527228 3.953462 4.264627 5.533189 7.051730 6.849177 8.392236 3.075352 2.514852 1.772150 1.774912 0.000000 2.369870 8.135128 9.176971 2.729012 3.560432 2.851792 7.740969 8.698232 6.381371 8.160664 8.117480 6.767140 5.104386 6.066884 4.081156 4.672530 10.270977 10.912492 1.087844 9.595847 7.627204 9.207034 8.190264 8.060014 9.182667 7.628529 5.080701 6.733228 4.277639 10.019712 11.051805 10.291101 11.805121 11.293854 0.000000 2.370007 8.093755 8.782777 2.722895 2.852181 3.560462 7.180232 8.357162 6.026303 7.572233 7.267560 6.760636 4.646714 6.409628 4.071061 5.105808 10.020301 10.588962 1.087803 9.252771 6.900386 8.532714 7.819102 7.245004 8.283589 6.600685 4.253042 7.274382 5.081881 9.962269 10.768200 10.003170 11.568572 10.801032 1.801959 0.000000 2.341866 8.765042 9.815752 3.527388 2.929465 2.933204 8.023638 9.182260 6.836349 8.145713 8.353318 7.436140 5.520637 6.948442 4.802287 5.627909 11.024815 11.767617 1.089429 9.977887 7.419302 9.135035 8.201103 8.492383 9.346520 7.689456 5.244643 7.713974 5.431938 10.876393 11.695246 11.255208 12.719982 12.044083 1.795756 1.795764 0.000000 C13H18O5S 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 0 268.2010999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;2;3;4;5;6;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.9034,.1119,.0409;2.3465,-.7906,-1.2395;3.7096,.0355,.4638;-2.7063,-.6442,.9239;-3.5809,1.5273,-.078;-4.1872,-.6718,-1.1516;1.792,1.3315,-.2516;2.9657,.3887,-.6538;.6749,.3153,-.1171;1.4833,2.2792,-1.4303;2.0611,2.1298,1.027;1.0724,-.8642,-.7431;-.589,.4149,.4366;.2398,-1.9669,-.8559;-1.4307,-.6937,.3305;-1.0419,-1.8649,-.3086;4.8544,-.7837,.188;5.575,-1.0315,1.4986;-5.199,-.1229,1.258;3.6089,.8013,-1.4395;.5733,2.848,-1.2271;2.3059,2.9851,-1.5812;1.3308,1.7195,-2.3566;2.2579,1.4696,1.8706;2.9234,2.7891,.8988;1.1924,2.752,1.2593;-.9433,1.3149,.9224;.5731,-2.8697,-1.3513;-1.744,-2.686,-.3722;4.5282,-1.7227,-.2704;5.5053,-.2628,-.5293;4.9182,-1.5477,2.2023;6.46,-1.6513,1.3315;5.8907,-.088,1.9497;-5.3359,-1.1918,1.4063;-4.8979,.3777,2.1756;-6.0945,.3332,.8374; 0.8353427 0.1602391 0.1514906 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= 911 RedAO= T EigKep= 1.55D-06 NBF= 911 NBsUse= 907 1.00D-06 EigRej= 9.55D-07 NBFU= 907 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= 1000 1000 1000 1000 1000 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1280.78197574105 -1280.89050261718 -0.108526876124 -1280.88621893715 0.004283680025 -1280.89361547323 -0.007396536081 -1280.89377727482 -0.000161801590 -1280.89379899850 -0.000021723673 -1280.89380247881 -0.000003480312 -1280.89380267999 -0.000000201179 -1280.89380272514 -0.000000045156 -1280.89380272802 -0.000000002877 -1280.89380272840 -0.000000000374 -1280.89380272848 -0.000000000084 -1280.89380273 12 1.276297855168e+03 -6.362500813177e+03 2.128197918886e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244597457 LenY= 4243545807 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. PT24528.900S 2022-11-14T21:56:58.000 -89.06662 -19.18257 -19.15702 -19.14223 -19.13270 -19.13262 -10.28172 -10.23795 -10.23261 -10.22438 -10.22296 -10.20346 -10.18550 -10.18463 -10.18321 -10.18160 -10.16870 -10.16695 -10.16395 -8.12172 -6.08658 -6.08330 -6.08310 -1.14200 -1.09626 -1.05174 -1.03630 -1.01681 -0.86819 -0.83074 -0.79620 -0.77149 -0.75459 -0.74094 -0.69757 -0.68520 -0.65941 -0.63756 -0.62038 -0.58791 -0.57375 -0.54192 -0.53095 -0.52250 -0.51289 -0.50756 -0.48974 -0.47256 -0.46853 -0.45947 -0.45800 -0.45083 -0.44663 -0.44421 -0.43092 -0.42341 -0.41131 -0.40595 -0.39968 -0.39447 -0.38890 -0.37787 -0.37226 -0.37050 -0.36785 -0.35661 -0.35324 -0.34347 -0.33693 -0.33285 -0.32619 -0.32098 -0.30482 -0.29000 -0.26279 -0.22878 -0.02465 -0.01503 -0.00668 -0.00003 0.01168 0.01581 0.01773 0.02642 0.03046 0.03348 0.03416 0.03948 0.04290 0.04676 0.04903 0.05108 0.05639 0.05926 0.06360 0.06502 0.07305 0.07509 0.07654 0.07965 0.08195 0.08926 0.09438 0.09530 0.09955 0.10152 0.10480 0.10898 0.11113 0.11625 0.12007 0.12602 0.12969 0.13075 0.13321 0.13590 0.13857 0.14582 0.14847 0.15006 0.15542 0.15769 0.16166 0.16379 0.17298 0.17531 0.17771 0.17966 0.18477 0.18587 0.18948 0.19261 0.19562 0.19975 0.20084 0.20302 0.20371 0.20812 0.20965 0.21402 0.22131 0.22401 0.22584 0.22871 0.23001 0.23295 0.23527 0.23793 0.24384 0.24691 0.25036 0.25251 0.25367 0.25893 0.26436 0.26796 0.27330 0.27404 0.27835 0.28436 0.28704 0.29137 0.29321 0.29421 0.30133 0.30788 0.31034 0.31359 0.32012 0.32214 0.32757 0.33052 0.33216 0.33426 0.33521 0.33958 0.34372 0.34624 0.35213 0.35337 0.35825 0.36343 0.36702 0.36903 0.37392 0.37872 0.38175 0.38905 0.39326 0.39374 0.39655 0.40130 0.41002 0.41329 0.41618 0.42187 0.42477 0.42562 0.42821 0.42916 0.43746 0.44133 0.44758 0.45831 0.46035 0.46365 0.46752 0.47660 0.47948 0.48451 0.49099 0.49666 0.49820 0.50197 0.50903 0.51227 0.51641 0.52104 0.52844 0.53731 0.54091 0.54153 0.55187 0.55227 0.55667 0.56245 0.56577 0.57165 0.57330 0.57860 0.57943 0.58397 0.58797 0.59672 0.60015 0.60790 0.61572 0.61688 0.61926 0.62227 0.62942 0.63557 0.64063 0.64545 0.64803 0.64998 0.65387 0.66595 0.67166 0.67277 0.67868 0.68175 0.68617 0.68792 0.69810 0.70442 0.71031 0.71468 0.71602 0.72315 0.72468 0.72908 0.73687 0.74457 0.74637 0.75617 0.75812 0.76406 0.77360 0.77830 0.78380 0.79106 0.79987 0.80430 0.80912 0.82069 0.82234 0.82841 0.83237 0.83841 0.84161 0.84527 0.84773 0.86023 0.86422 0.86843 0.87780 0.88198 0.88549 0.88987 0.89605 0.90489 0.90818 0.91435 0.91995 0.92632 0.93040 0.93966 0.94824 0.95319 0.95813 0.96346 0.97707 0.97850 0.98723 0.98886 0.99662 1.00175 1.00753 1.01167 1.01483 1.02278 1.02514 1.03405 1.03929 1.04679 1.05219 1.05785 1.06110 1.06520 1.07552 1.08114 1.08448 1.08863 1.09522 1.09700 1.10594 1.11078 1.11796 1.12194 1.12563 1.13382 1.13654 1.14368 1.15098 1.15488 1.15591 1.15984 1.16359 1.16858 1.17274 1.17726 1.18296 1.18571 1.19627 1.20616 1.21187 1.21281 1.21920 1.22449 1.22768 1.23154 1.23798 1.24649 1.24825 1.25850 1.25929 1.26599 1.26998 1.27440 1.27902 1.28460 1.29149 1.29911 1.30821 1.31222 1.31253 1.31848 1.32041 1.33169 1.33502 1.34361 1.34834 1.35035 1.36523 1.36762 1.37252 1.38018 1.38422 1.39537 1.39829 1.40318 1.40738 1.41341 1.41900 1.42766 1.43229 1.43420 1.44035 1.44682 1.44938 1.45763 1.46085 1.46448 1.47675 1.48532 1.48941 1.49479 1.50377 1.50608 1.51224 1.52246 1.52705 1.53641 1.55020 1.55446 1.55524 1.56368 1.56994 1.57244 1.57498 1.58018 1.59340 1.60035 1.60697 1.61470 1.62420 1.62929 1.63339 1.65079 1.65761 1.66791 1.68638 1.69765 1.71304 1.72021 1.72243 1.73839 1.74585 1.75116 1.76688 1.77260 1.78081 1.79443 1.80572 1.82592 1.83326 1.83918 1.84731 1.86660 1.87718 1.90070 1.90667 1.91230 1.91963 1.92619 1.93438 1.93695 1.94401 1.96582 1.97473 1.98470 1.99554 2.00134 2.01657 2.02407 2.03115 2.04273 2.05770 2.06743 2.07276 2.07788 2.08362 2.10712 2.11182 2.11350 2.12146 2.13665 2.14089 2.14896 2.16061 2.16435 2.18126 2.18424 2.19146 2.19348 2.20024 2.20669 2.21298 2.23510 2.23546 2.24967 2.25922 2.26488 2.27748 2.28986 2.30811 2.32026 2.32183 2.32937 2.34931 2.36417 2.37577 2.38576 2.39631 2.41271 2.42735 2.43522 2.45303 2.46813 2.48735 2.49208 2.51148 2.52433 2.54427 2.56627 2.60294 2.61930 2.62837 2.66309 2.67072 2.68215 2.69964 2.71718 2.74654 2.76261 2.77182 2.79587 2.80375 2.81726 2.82273 2.83436 2.84089 2.85708 2.86551 2.87287 2.87985 2.88650 2.89430 2.91174 2.91423 2.92127 2.92684 2.94417 2.94499 2.95251 2.95800 2.96995 2.97158 2.98379 2.99177 3.00358 3.01395 3.02936 3.03878 3.04300 3.05936 3.06503 3.08361 3.09488 3.10220 3.11289 3.11880 3.12569 3.13773 3.14844 3.15042 3.15770 3.16398 3.17064 3.17867 3.19352 3.19726 3.21203 3.21970 3.23420 3.24475 3.25673 3.25834 3.26726 3.27279 3.28376 3.29970 3.30606 3.31083 3.31501 3.33118 3.33576 3.33859 3.34334 3.34937 3.35332 3.36039 3.37387 3.38926 3.40697 3.41284 3.41965 3.43007 3.44033 3.45153 3.45954 3.46965 3.47261 3.47631 3.48879 3.50997 3.51793 3.52583 3.53411 3.54974 3.55429 3.55956 3.56911 3.57321 3.58934 3.59148 3.59623 3.60788 3.62019 3.62453 3.62949 3.64907 3.65472 3.66859 3.67525 3.67779 3.68746 3.69254 3.69799 3.71118 3.71737 3.72838 3.75706 3.77982 3.79121 3.79805 3.80313 3.81037 3.81348 3.84545 3.85320 3.86743 3.87507 3.88598 3.89233 3.91028 3.91647 3.93316 3.94568 3.95076 3.96681 3.97247 3.98485 3.99627 4.00393 4.02788 4.06580 4.07258 4.09765 4.10802 4.12173 4.14096 4.14684 4.19395 4.21693 4.22522 4.22850 4.25538 4.27266 4.28899 4.29095 4.30899 4.31296 4.32091 4.32838 4.33831 4.34148 4.34941 4.35418 4.36310 4.37391 4.37671 4.38412 4.39193 4.40300 4.40592 4.41435 4.41733 4.43272 4.44679 4.45972 4.47157 4.47659 4.48198 4.49430 4.50234 4.51043 4.53011 4.53299 4.54325 4.54914 4.56206 4.56699 4.59582 4.59922 4.61009 4.61956 4.62740 4.64040 4.65008 4.65801 4.67133 4.67621 4.68914 4.70729 4.73487 4.74725 4.77119 4.78749 4.81210 4.82671 4.83401 4.85167 4.93699 4.94328 4.97450 4.98129 5.00955 5.01900 5.03564 5.03737 5.04414 5.04837 5.06135 5.10449 5.10948 5.13393 5.16755 5.18517 5.21390 5.22324 5.25841 5.26464 5.28544 5.31621 5.32325 5.33597 5.36108 5.36716 5.39200 5.41310 5.44477 5.45143 5.46796 5.48479 5.50101 5.51099 5.51811 5.53067 5.54878 5.56818 5.60707 5.62307 5.62977 5.64380 5.65949 5.67494 5.68029 5.69288 5.71444 5.72687 5.74160 5.75157 5.76173 5.78081 5.79709 5.81084 5.82983 5.86324 5.87254 5.88179 5.89531 5.90812 5.93723 5.94428 5.95146 5.97845 5.99124 5.99835 6.06022 6.08500 6.14015 6.20307 6.26376 6.41728 6.46728 6.49373 6.50837 6.60293 6.67396 6.72791 6.74765 6.88646 7.11111 7.16166 7.18063 7.19926 7.20360 7.21854 7.22453 7.24992 7.27210 7.27942 7.30316 7.32073 7.32461 7.36356 7.37290 7.40161 7.42144 7.43729 7.45025 7.45701 7.47279 7.50683 7.52030 7.53297 7.56767 7.58230 7.64011 7.67162 7.68199 7.70099 7.73039 7.74838 7.76143 7.80186 7.80464 7.81031 7.83322 7.83986 7.86454 7.88087 7.92517 7.96078 7.97401 8.02154 8.02860 8.08572 8.10361 8.16312 8.19206 8.19826 8.23643 8.24931 8.29476 8.30895 8.32933 8.39655 8.41959 8.47272 8.51620 8.60736 8.63001 8.75165 8.82425 9.06624 9.17759 9.40594 14.32257 14.33659 14.36171 14.37976 14.40117 14.40792 14.42693 14.45456 14.45571 14.48857 14.50597 14.51728 14.52189 14.55723 14.57616 14.58277 14.61965 14.62999 14.63447 14.76411 14.93776 15.00095 15.01610 15.14655 15.23245 17.82236 17.92610 18.06247 24.10846 24.14885 24.26196 24.35421 24.41603 24.41705 24.49864 24.56209 24.98575 25.02785 25.42050 25.44568 25.83120 50.03367 50.14197 50.20893 50.29337 50.32525 190.17072 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 S O O O O O 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 0.533561 -0.812238 -0.534456 -0.629576 -0.390923 -0.390969 -0.432170 0.714910 1.155736 -0.484268 -0.254405 -0.181088 -0.302128 -0.152415 0.090717 0.005041 0.015589 -0.459018 -0.234769 0.134359 0.153703 0.147480 0.149873 0.166292 0.142362 0.150106 0.149580 0.145853 0.143275 0.165800 0.133605 0.145561 0.142824 0.139817 0.181865 0.182340 0.168173 -0.00000 1.2599 -0.2792 2.3806 2.7078 -99.4698 -118.4539 -123.2012 3.9259 -15.3870 -0.6983 14.2385 -4.7456 -9.4929 3.9259 -15.3870 -0.6983 -62.7557 -17.1435 8.0353 7.5400 -14.6036 66.8729 -10.5012 5.1523 -3.0101 -3.3064 -6516.3333 -1211.7898 -723.3972 -57.2230 -350.9669 26.2472 21.2803 -30.3857 -0.1238 -1487.2198 -1386.8158 -326.8223 -46.9247 -10.9924 -10.5764 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ06 APULGAR 2022-11-14T00:00:00.000 0 Single Point ethofumesate CONF9 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1280.8938027 RMSD=5.549e-09 Dipole=-0.4456359,0.076229,0.9646563 Quadrupole=11.3636158,-3.0002023,-8.3634135,4.0642302,10.2475113,1.1185134 PG=C01 [X(C13H18O5S1)] 0 3.8579330006 0.2382739486 -0.3342334349 0 -2.5074410835 0.6636677766 -1.2372581758 0 -3.7003029467 -0.2553734229 0.5444075724 0 2.6623688161 0.9060179721 0.6192166086 0 3.636290985 -1.1977929835 -0.4340609716 0 4.0101829364 1.0361202033 -1.5412836877 0 -1.7368606963 -1.4066544461 -0.2851384729 0 -3.0001137207 -0.5563837474 -0.6158651537 0 -0.6932982491 -0.3089424039 -0.2174579801 0 -1.4288889076 -2.3334182163 -1.4805378439 0 -1.8682570073 -2.2176270904 1.007046218 0 -1.215123374 0.8347815995 -0.8181732198 0 0.6053634891 -0.3110154362 0.2594383668 0 -0.4760335843 1.9963972302 -0.9802621352 0 1.3534850068 0.8571858551 0.1034285789 0 0.8401539857 1.9931713942 -0.5108391577 0 -4.9178365445 0.4744180321 0.3379692476 0 -5.5753845724 0.6729632114 1.6895523124 0 5.2026700706 0.5747295279 0.8030675214 0 -3.6562513654 -1.0193406445 -1.36179564 0 -0.4681501249 -2.8315055591 -1.3324185808 0 -2.2036072608 -3.0997637155 -1.582014804 0 -1.3745278018 -1.7677572528 -2.4141349886 0 -2.0632718816 -1.5704477539 1.8611570651 0 -2.6846387279 -2.9402750698 0.9305422868 0 -0.9429013948 -2.7718278741 1.1866339056 0 1.0546897752 -1.1799146699 0.7227446703 0 -0.9053099373 2.8694894842 -1.4545151442 0 1.4734127924 2.864440282 -0.616206314 0 -4.6912250586 1.4333873852 -0.1388318318 0 -5.569524835 -0.0968466827 -0.3391167171 0 -4.9183178434 1.2399521622 2.3527773956 0 -6.5129019884 1.2238331905 1.5759665982 0 -5.7917096158 -0.2897353926 2.1584641593 0 5.2674916434 1.6515480687 0.9432968243 0 4.9955297503 0.0568133677 1.7369690539 0 6.1031876252 0.1854466125 0.3293767012