Gaussian 16 GINC-DEPAZ14 APULGAR Optimization esprocarb CONF26 water EM64L-G16RevC.01 15-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 41 41 72 72 542 (5D, 7F) 6-311+G(d,p) 117 117 C1[X(C15H23NOS)] C1[X(C15H23NOS)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 242.2315999999999 0 1 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;3;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4658,2.1918,.2846;.3058,.2029,1.8153;1.6748,.6169,.0483;2.4819,-.5875,.2983;2.145,-1.6922,-.7238;3.9653,-.2465,.3455;2.8176,-3.0056,-.3342;.6406,-1.9085,-.8709;1.9571,1.3851,-1.1585;.5949,.8397,.8141;2.6648,2.7038,-.8981;-2.0306,1.6499,1.0415;-2.5338,.3612,.4616;-2.9043,.2878,-.8805;-2.6209,-.7858,1.2441;-3.3413,-.9081,-1.4286;-3.0572,-1.9862,.6966;-3.4128,-2.0526,-.6424;2.1979,-.9528,1.2847;2.5434,-1.392,-1.7;4.3587,.0468,-.6292;4.1586,.5619,1.0503;4.5399,-1.1081,.6813;3.9048,-2.9334,-.3139;2.4859,-3.3401,.6517;2.5623,-3.789,-1.0491;.1216,-1.0239,-1.2429;.4453,-2.7123,-1.5821;.1834,-2.1951,.0785;2.5751,.7667,-1.8073;1.032,1.5526,-1.7129;3.6248,2.5494,-.4063;2.85,3.2133,-1.8439;2.0725,3.3738,-.2741;-2.7142,2.4719,.8215;-1.9256,1.598,2.1237;-2.8445,1.1727,-1.5032;-2.3449,-.743,2.2901;-3.6277,-.9482,-2.4717;-3.1119,-2.8705,1.3181;-3.7491,-2.9875,-1.0718; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4406716/Gau-7106.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4406716/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/esprocarb/w #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization esprocarb CONF26 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 10 12 10 4 9 10 5 6 19 7 8 20 21 22 23 24 25 26 27 28 29 11 30 31 32 33 34 13 35 36 14 15 16 37 17 38 18 39 18 40 41 1.7982 1.8208 1.2212 1.4712 1.4582 1.3425 1.5423 1.5229 1.0895 1.5262 1.5269 1.0962 1.0912 1.0897 1.0887 1.0898 1.0926 1.0908 1.0911 1.0909 1.0921 1.5191 1.0887 1.0914 1.0896 1.0901 1.0905 1.5002 1.0915 1.0884 1.3942 1.3912 1.3862 1.0837 1.3896 1.0826 1.3904 1.0823 1.387 1.0823 1.0823 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 10 4 4 9 3 3 3 5 5 6 4 4 4 7 7 8 4 4 4 21 21 22 5 5 5 24 24 25 5 5 5 27 27 28 3 3 3 11 11 30 1 1 2 9 9 9 32 32 33 1 1 1 13 13 35 12 12 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 12 9 10 10 5 6 19 6 19 19 7 8 20 8 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 11 30 31 30 31 31 2 3 3 32 33 34 33 34 34 13 35 36 35 36 36 14 15 15 16 37 37 17 38 38 18 39 39 18 40 40 17 41 41 99.2482 117.7536 118.6994 122.7121 110.7295 110.8719 106.5782 113.1885 107.6317 107.5137 110.5447 112.3658 108.3395 109.6857 107.6273 108.1243 112.5592 111.0334 110.2644 108.327 107.3396 107.0947 112.7892 111.1015 110.3377 107.84 107.053 107.487 112.7489 110.0926 111.4658 106.8546 108.066 107.3618 113.926 107.6929 109.708 109.3148 110.4064 105.4071 119.5906 115.5501 124.8588 111.3946 109.6385 112.2338 107.9535 107.9013 107.5499 112.5354 103.3176 110.1611 111.0305 112.0689 107.2614 120.4314 120.7828 118.7788 120.6532 119.6977 119.6481 120.6728 119.6629 119.6643 120.1819 119.7656 120.0525 120.153 119.6949 120.1508 119.555 120.1767 120.2674 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 12 12 10 10 10 9 9 9 10 10 10 4 4 4 10 10 10 4 4 9 9 3 3 3 6 6 6 19 19 19 3 3 3 5 5 5 19 19 19 4 4 4 8 8 8 20 20 20 4 4 4 7 7 7 20 20 20 3 3 3 30 30 30 31 31 31 1 1 35 35 36 36 12 12 15 15 12 12 14 14 13 13 37 37 13 13 38 38 14 14 39 39 15 15 40 40 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 10 10 12 12 12 4 4 4 4 4 4 9 9 9 9 9 9 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 2 3 13 35 36 5 6 19 5 6 19 11 30 31 11 30 31 1 2 1 2 7 8 20 7 8 20 7 8 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 32 33 34 32 33 34 32 33 34 14 15 14 15 14 15 16 37 16 37 17 38 17 38 18 39 18 39 18 40 18 40 17 41 17 41 16 41 16 41 -24.8458 155.42 -64.2653 175.9006 61.5859 -69.2106 57.2939 174.0086 100.6166 -132.8789 -16.1642 -107.0462 14.377 128.6125 83.5638 -155.013 -40.7775 -171.194 9.0877 -1.8995 178.3821 -171.1874 -48.2849 71.107 63.6053 -173.4922 -54.1004 -55.0582 67.8443 -172.7638 -68.8929 52.7446 171.279 56.2377 177.8752 -63.5904 174.9695 -63.3931 55.1413 -61.3661 59.8532 178.9665 174.185 -64.5956 54.5177 56.7757 177.9951 -62.8917 62.1833 -178.5969 -59.567 -174.4324 -55.2126 63.8174 -57.3342 61.8856 -179.0844 59.992 179.4187 -61.1259 -60.5268 58.8999 178.3554 -176.0426 -56.6159 62.8395 -63.9055 115.1201 51.3542 -129.6202 171.2827 -9.6917 178.5376 -1.0918 -0.5074 179.8633 -178.4591 1.4754 0.5824 -179.4832 -0.1147 179.8511 179.5148 -0.5194 -0.0354 179.5457 -179.9698 -0.3887 0.6673 -179.6763 -179.2984 0.358 -0.5927 179.7513 179.8281 0.1721 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 560 A 542 A 846 560 1547.7053777643 41 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= 542 RedAO= T EigKep= 1.86D-06 NBF= 542 NBsUse= 542 1.00D-06 EigRej= -1.00D+00 NBFU= 542 Berny optimization. local minimum Step number 17 out of a maximum of 220 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00105 0.00235 0.00397 0.00417 0.00474 0.00495 0.00681 0.00797 0.01023 0.01238 0.01700 0.01841 0.02124 0.02212 0.02235 0.02237 0.02241 0.02246 0.02261 0.02328 0.02596 0.03696 0.04012 0.04724 0.04777 0.05075 0.05217 0.05379 0.05425 0.05463 0.05556 0.05610 0.05666 0.05700 0.05743 0.05804 0.06418 0.06650 0.07187 0.08134 0.09877 0.11779 0.13090 0.14188 0.15228 0.15871 0.15916 0.15997 0.15999 0.16000 0.16000 0.16000 0.16001 0.16005 0.16008 0.16023 0.16025 0.16040 0.16100 0.16132 0.16488 0.17152 0.17656 0.20234 0.21067 0.21297 0.21998 0.22025 0.23355 0.23499 0.24454 0.25140 0.25343 0.25895 0.26436 0.27669 0.29873 0.30069 0.30650 0.31786 0.31966 0.33973 0.34112 0.34320 0.34488 0.34613 0.34655 0.34683 0.34694 0.34717 0.34771 0.34784 0.34798 0.34849 0.34885 0.34930 0.35031 0.35251 0.35378 0.35391 0.35568 0.35637 0.35715 0.35723 0.35865 0.36109 0.36839 0.38522 0.42911 0.43151 0.46981 0.47272 0.47590 0.48036 0.51992 0.58092 0.93408 -2.34427821e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 3.45782 3.49436 2.33055 2.81635 2.78898 2.54882 2.93212 2.89236 2.05833 2.90178 2.90057 2.07248 2.06588 2.06367 2.06141 2.06341 2.07062 2.06671 2.06466 2.06651 2.06706 2.88700 2.05757 2.06165 2.06299 2.06687 2.06488 2.84616 2.06387 2.05674 2.64784 2.64168 2.63114 2.05040 2.63771 2.04817 2.64070 2.04927 2.63367 2.04913 2.04893 1.71617 2.05574 2.06465 2.14942 1.93346 1.93035 1.84245 1.98407 1.87796 1.88867 1.92911 1.95499 1.88493 1.91924 1.88307 1.89035 1.95561 1.92913 1.91979 1.89379 1.88281 1.88051 1.96292 1.93125 1.92220 1.88674 1.87723 1.88074 1.96039 1.92233 1.93532 1.87766 1.88288 1.88251 1.98971 1.86908 1.89895 1.91263 1.93013 1.85781 2.07423 2.03003 2.17892 1.94028 1.90816 1.95034 1.89113 1.88861 1.88353 1.97033 1.79740 1.89505 1.94667 1.95159 1.89532 2.10692 2.10231 2.07374 2.10582 2.08512 2.09218 2.10563 2.08451 2.09296 2.09668 2.09108 2.09543 2.09691 2.08938 2.09685 2.08753 2.09705 2.09861 -0.51208 2.63314 -1.14655 3.03497 1.02775 -1.21206 1.00415 3.04318 1.76009 -2.30688 -0.26785 -1.83539 0.28320 2.28474 1.48450 -2.68010 -0.67856 -3.04220 0.10327 -0.07976 3.06571 -3.01143 -0.86466 1.21551 1.08549 -3.05092 -0.97075 -1.00560 1.14117 -3.06185 -1.21286 0.90170 2.97614 0.97506 3.08962 -1.11913 3.06007 -1.10856 0.96588 -1.09563 1.01642 3.09398 3.02014 -1.15100 0.92656 0.96176 3.07380 -1.13182 1.05297 -3.13768 -1.05526 -3.07787 -0.98533 1.09709 -1.02400 1.06854 -3.13223 1.05071 3.13783 -1.06139 -1.04356 1.04356 3.12753 -3.08632 -0.99920 1.08477 -1.14598 1.97295 0.86799 -2.29626 2.99412 -0.17013 3.11018 -0.01910 -0.00912 -3.13840 -3.11040 0.01646 0.00896 3.13582 0.00013 -3.13927 3.12936 -0.01004 0.00021 3.13187 -3.12659 0.00507 0.00914 -3.13400 -3.13465 0.00539 -0.00931 3.13384 -3.14092 0.00222 -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 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00013 0.00015 0.00008 0.00006 0.00006 0.00017 0.00014 0.00014 -0.00002 -0.00005 -0.00006 -0.00001 0.00001 0.00002 0.00019 0.00021 0.00022 -0.00006 -0.00003 -0.00026 -0.00023 0.00018 0.00019 0.00019 0.00020 0.00021 0.00021 0.00019 0.00021 0.00020 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00003 0.00003 0.00011 0.00011 0.00011 0.00007 0.00007 0.00007 0.00009 0.00009 0.00008 -0.00005 -0.00007 -0.00006 -0.00004 -0.00006 -0.00005 -0.00005 -0.00006 -0.00006 0.00007 0.00009 0.00008 0.00006 0.00008 0.00007 0.00004 0.00006 0.00005 0.00039 0.00041 0.00041 0.00043 0.00038 0.00039 0.00002 0.00003 0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00003 0.00001 -0.00002 3.45782 3.49434 2.33055 2.81637 2.78899 2.54883 2.93212 2.89236 2.05833 2.90178 2.90057 2.07248 2.06588 2.06367 2.06141 2.06341 2.07062 2.06671 2.06466 2.06651 2.06706 2.88700 2.05757 2.06165 2.06299 2.06688 2.06489 2.84618 2.06388 2.05675 2.64784 2.64168 2.63115 2.05040 2.63772 2.04817 2.64070 2.04927 2.63367 2.04913 2.04893 1.71612 2.05573 2.06463 2.14941 1.93348 1.93035 1.84244 1.98405 1.87798 1.88867 1.92910 1.95502 1.88491 1.91924 1.88308 1.89034 1.95562 1.92914 1.91979 1.89379 1.88281 1.88051 1.96292 1.93125 1.92220 1.88674 1.87723 1.88074 1.96039 1.92232 1.93533 1.87766 1.88289 1.88252 1.98971 1.86908 1.89894 1.91266 1.93012 1.85783 2.07423 2.03001 2.17893 1.94030 1.90817 1.95032 1.89113 1.88860 1.88353 1.97035 1.79740 1.89507 1.94668 1.95155 1.89531 2.10695 2.10228 2.07374 2.10582 2.08512 2.09218 2.10563 2.08451 2.09295 2.09668 2.09107 2.09543 2.09691 2.08938 2.09685 2.08752 2.09705 2.09861 -0.51195 2.63330 -1.14648 3.03503 1.02781 -1.21189 1.00430 3.04332 1.76007 -2.30693 -0.26791 -1.83540 0.28321 2.28476 1.48469 -2.67988 -0.67834 -3.04225 0.10324 -0.08002 3.06548 -3.01125 -0.86447 1.21570 1.08569 -3.05071 -0.97055 -1.00541 1.14137 -3.06165 -1.21285 0.90171 2.97615 0.97506 3.08963 -1.11912 3.06009 -1.10853 0.96591 -1.09551 1.01652 3.09408 3.02021 -1.15093 0.92663 0.96185 3.07388 -1.13174 1.05291 -3.13774 -1.05532 -3.07792 -0.98539 1.09703 -1.02405 1.06848 -3.13229 1.05078 3.13791 -1.06131 -1.04350 1.04364 3.12760 -3.08628 -0.99914 1.08482 -1.14559 1.97335 0.86840 -2.29584 2.99450 -0.16974 3.11019 -0.01907 -0.00912 -3.13838 -3.11043 0.01645 0.00894 3.13583 0.00013 -3.13925 3.12935 -0.01004 0.00022 3.13186 -3.12659 0.00505 0.00914 -3.13398 -3.13467 0.00540 -0.00931 3.13381 -3.14091 0.00220 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.001434 0.000338 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.808850e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 10 12 10 4 9 10 5 6 19 7 8 20 21 22 23 24 25 26 27 28 29 11 30 31 32 33 34 13 35 36 14 15 16 37 17 38 18 39 18 40 41 1.8298 1.8491 1.2333 1.4903 1.4759 1.3488 1.5516 1.5306 1.0892 1.5356 1.5349 1.0967 1.0932 1.092 1.0909 1.0919 1.0957 1.0937 1.0926 1.0936 1.0938 1.5277 1.0888 1.091 1.0917 1.0937 1.0927 1.5061 1.0922 1.0884 1.4012 1.3979 1.3923 1.085 1.3958 1.0838 1.3974 1.0844 1.3937 1.0844 1.0842 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 10 4 4 9 3 3 3 5 5 6 4 4 4 7 7 8 4 4 4 21 21 22 5 5 5 24 24 25 5 5 5 27 27 28 3 3 3 11 11 30 1 1 2 9 9 9 32 32 33 1 1 1 13 13 35 12 12 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 12 9 10 10 5 6 19 6 19 19 7 8 20 8 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 11 30 31 30 31 31 2 3 3 32 33 34 33 34 34 13 35 36 35 36 36 14 15 15 16 37 37 17 38 38 18 39 39 18 40 40 17 41 41 98.3295 117.7851 118.2957 123.1524 110.7791 110.6011 105.5644 113.6791 107.5989 108.2129 110.53 112.0124 107.9984 109.9644 107.8922 108.3093 112.0482 110.5311 109.9959 108.5065 107.8772 107.7454 112.4668 110.6527 110.1338 108.1025 107.5575 107.7584 112.3223 110.1414 110.8859 107.5817 107.8809 107.8599 114.0021 107.0906 108.8019 109.5859 110.5884 106.4449 118.8446 116.3121 124.8429 111.17 109.3297 111.7461 108.3536 108.2091 107.9186 112.8914 102.9833 108.5782 111.5361 111.818 108.594 120.7178 120.4533 118.8164 120.6544 119.4686 119.8732 120.6436 119.4335 119.9175 120.1308 119.8098 120.0593 120.1442 119.7129 120.1405 119.6065 120.152 120.2415 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 12 12 10 10 10 9 9 9 10 10 10 4 4 4 10 10 10 4 4 9 9 3 3 3 6 6 6 19 19 19 3 3 3 5 5 5 19 19 19 4 4 4 8 8 8 20 20 20 4 4 4 7 7 7 20 20 20 3 3 3 30 30 30 31 31 31 1 1 35 35 36 36 12 12 15 15 12 12 14 14 13 13 37 37 13 13 38 38 14 14 39 39 15 15 40 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 10 10 12 12 12 4 4 4 4 4 4 9 9 9 9 9 9 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 2 3 13 35 36 5 6 19 5 6 19 11 30 31 11 30 31 1 2 1 2 7 8 20 7 8 20 7 8 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 32 33 34 32 33 34 32 33 34 14 15 14 15 14 15 16 37 16 37 17 38 17 38 18 39 18 39 18 40 18 40 17 41 17 41 16 41 16 -29.34 150.8681 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0483374184 PCM SMD-Coulomb. 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AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;3;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4044,-2.3328,-.154;.249,-.4091,-1.8625;1.6299,-.5428,-.0415;2.3834,.6757,-.4524;1.9636,1.898,.4061;3.89,.406,-.4427;2.6016,3.1838,-.1394;.4385,2.0574,.4732;1.9371,-1.1295,1.2774;.5789,-.9285,-.7937;2.7634,-2.4126,1.2096;-2.0376,-1.8733,-.8894;-2.5977,-.5962,-.3206;-2.9795,-.5191,1.0254;-2.7204,.5425,-1.1221;-3.4623,.6728,1.5592;-3.2043,1.7386,-.5896;-3.5712,1.8091,.7531;2.0797,.8746,-1.4793;2.3388,1.7416,1.4247;4.2776,.2785,.5715;4.1219,-.4928,-1.018;4.4213,1.2408,-.9018;3.6922,3.1615,-.0911;2.3103,3.3472,-1.183;2.2634,4.0473,.4404;-.0507,1.1868,.9165;.1772,2.9282,1.081;.0177,2.2069,-.5254;2.4801,-.3751,1.8446;1.0017,-1.3033,1.8114;3.7262,-2.2364,.7261;2.949,-2.7777,2.2238;2.2437,-3.2002,.6587;-2.6672,-2.7314,-.6444;-1.9283,-1.8207,-1.971;-2.8859,-1.3957,1.6578;-2.423,.4956,-2.1633;-3.7518,.7177,2.6032;-3.2847,2.6152,-1.2227;-3.9405,2.7393,1.1702; 0.5165765 0.2916372 0.2252106 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= 559 559 559 559 559 MxSgAt= 41 MxSgA2= 41. 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= 542 RedAO= T EigKep= 1.96D-06 NBF= 542 NBsUse= 542 1.00D-06 EigRej= -1.00D+00 NBFU= 542 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= 559 559 559 559 559 MxSgAt= 41 MxSgA2= 41. 1 9.00927095e-01 2.25862602e-01 1.51692306e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000846652 0.012105437 -0.004324496 -0.005010433 -0.010265624 0.015166404 0.000945053 0.000103434 -0.000143846 0.003841659 -0.004398460 0.003294703 0.000338771 -0.001468905 -0.002630829 0.005238770 0.000453721 0.000855525 0.002787293 -0.003847400 0.000151454 -0.004373962 -0.000275573 -0.001425292 0.001048410 0.001305408 -0.009314065 0.003169005 0.004843556 -0.006154487 0.002510870 0.004079128 0.000634451 -0.005693279 0.000687546 0.004698683 -0.000651985 0.001529253 0.001194620 -0.000552838 0.003223816 -0.003372938 0.000468351 -0.000184396 0.005080752 -0.001184145 -0.000096336 -0.004826180 -0.000010271 -0.003742866 0.002889940 -0.001545816 -0.004277731 -0.002135539 -0.001646563 0.000682331 -0.000087000 0.000283670 0.000785441 -0.000275402 -0.000274665 0.000624314 -0.001497246 -0.000537903 0.001717776 0.000941532 0.000414446 -0.001461335 0.000500408 0.001517992 0.000492437 0.000047971 -0.000946172 -0.000053873 0.002035765 -0.000849603 -0.001324343 -0.001380737 -0.000240762 0.001536896 0.000539353 -0.000006803 -0.001608773 -0.001279315 -0.000227519 0.000346161 0.001687685 0.000480880 -0.000403678 0.000394252 -0.000889557 -0.000161167 0.000601162 0.001406876 -0.000908465 0.000861761 0.000234636 0.000920018 -0.002389551 -0.001079830 0.000408472 0.000950071 -0.000262529 0.000956760 -0.000860551 0.001644818 -0.001054591 0.000383633 0.000340504 0.000933166 -0.000298636 0.000905677 0.000420411 0.000749489 -0.000287020 -0.000095772 -0.001535250 -0.000116793 -0.001235578 0.000892049 -0.000342582 -0.001290616 -0.000620302 0.015166404 0.002966384 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1113.91802503102 -1113.91802986183 -0.000004830813 -1113.91802988483 -0.000000022997 -1113.91802993963 -0.000000054802 -1113.91802994091 -0.000000001280 -1113.91802994150 -0.000000000590 -1113.91802994149 0.000000000012 -1113.91802994155 -0.000000000063 -1113.91802994 8 1.110001071958e+03 -5.686144489690e+03 1.924444462303e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246085671 LenY= 4245771511 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) PT121828.200S 2022-11-15T17:13:56.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 S O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.279398 -0.392410 0.382541 -0.453368 0.542426 -0.633402 -0.733601 -0.618085 -0.233053 -0.219390 -0.550107 -0.791456 1.324312 -0.863249 -0.240380 -0.291593 -0.296399 -0.137174 0.183013 0.159115 0.181600 0.168842 0.163627 0.148249 0.158988 0.151243 0.161711 0.152204 0.166364 0.199328 0.197412 0.158607 0.163032 0.153744 0.236685 0.227477 0.158753 0.154247 0.160811 0.160393 0.159548 -0.00000 -88.85364 -19.10526 -14.35064 -10.29954 -10.20537 -10.20400 -10.20226 -10.18709 -10.17469 -10.17400 -10.17384 -10.17341 -10.17309 -10.16975 -10.15642 -10.15360 -10.14990 -10.14660 -7.94020 -5.90392 -5.90016 -5.89430 -1.05487 -0.94608 -0.86429 -0.81154 -0.79873 -0.75720 -0.74890 -0.74771 -0.73111 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0.25550 0.26265 0.26490 0.26724 0.26974 0.27668 0.27872 0.27980 0.28603 0.28865 0.28945 0.29453 0.29861 0.30203 0.30601 0.30881 0.31717 0.32023 0.32363 0.33026 0.33066 0.33605 0.33968 0.34273 0.34678 0.34923 0.35521 0.35970 0.36775 0.37122 0.38194 0.39522 0.39754 0.40647 0.41353 0.41575 0.42492 0.43359 0.43813 0.44489 0.44500 0.45728 0.47181 0.47332 0.48855 0.49527 0.51511 0.51558 0.52827 0.53441 0.54078 0.54092 0.54909 0.56012 0.56070 0.57302 0.57873 0.58125 0.58799 0.59227 0.59863 0.60199 0.60661 0.60943 0.61788 0.62534 0.63158 0.63949 0.64419 0.65650 0.65870 0.66840 0.67240 0.67759 0.67960 0.68667 0.69471 0.69818 0.70174 0.70630 0.71038 0.71228 0.71413 0.71964 0.72154 0.73209 0.73333 0.73744 0.73846 0.74416 0.75010 0.75744 0.76195 0.76658 0.77280 0.77924 0.78464 0.79030 0.80010 0.80132 0.81162 0.81966 0.82134 0.83374 0.83670 0.84611 0.85176 0.85967 0.87101 0.87473 0.88399 0.88606 0.89195 0.90495 0.90759 0.93688 0.94305 0.95076 0.97069 0.98152 0.98676 1.00781 1.01073 1.02424 1.03364 1.03571 1.04046 1.04962 1.05677 1.07730 1.08657 1.10091 1.10830 1.11134 1.12099 1.12964 1.14045 1.14857 1.15923 1.16334 1.17644 1.21224 1.22732 1.24691 1.27272 1.28527 1.30213 1.30810 1.31820 1.33155 1.33683 1.37574 1.38610 1.40438 1.40674 1.43492 1.44182 1.44831 1.46618 1.48119 1.48707 1.49278 1.50171 1.50806 1.52286 1.53005 1.54009 1.54633 1.54917 1.55466 1.56498 1.56973 1.57240 1.57679 1.58693 1.59647 1.60233 1.60688 1.61284 1.62440 1.62965 1.63748 1.64328 1.64956 1.65115 1.66091 1.66457 1.66812 1.67588 1.68188 1.69383 1.69434 1.70589 1.72480 1.73616 1.74050 1.75328 1.76826 1.77009 1.78087 1.78884 1.79092 1.79698 1.80431 1.80857 1.82006 1.82551 1.83932 1.84658 1.85078 1.86007 1.87005 1.87710 1.89591 1.90660 1.91369 1.91524 1.92259 1.93388 1.94219 1.95233 1.95524 1.96065 1.97069 1.98078 2.00427 2.01297 2.01508 2.04479 2.05316 2.06067 2.08257 2.08947 2.09453 2.10728 2.11424 2.12555 2.13254 2.15416 2.18834 2.19401 2.20614 2.21101 2.22347 2.23542 2.24657 2.26400 2.29958 2.31482 2.32530 2.33631 2.35152 2.37342 2.38158 2.38484 2.39196 2.42085 2.42397 2.43064 2.43912 2.45686 2.46622 2.48520 2.49300 2.51488 2.52027 2.52135 2.52404 2.53472 2.54392 2.55946 2.56710 2.57613 2.59090 2.59696 2.60717 2.61951 2.63239 2.64217 2.64701 2.65500 2.66043 2.66913 2.68439 2.69836 2.71093 2.71633 2.72311 2.73280 2.73453 2.74186 2.74651 2.76119 2.77613 2.78108 2.79026 2.79604 2.79736 2.80573 2.81849 2.83779 2.84174 2.85701 2.86525 2.86987 2.89242 2.89820 2.91457 2.92910 2.93342 2.94032 2.95323 2.95824 2.96242 2.97644 2.99935 3.00434 3.02122 3.03354 3.06310 3.09827 3.11532 3.15594 3.17626 3.18544 3.19853 3.24979 3.28331 3.30726 3.33776 3.34883 3.37681 3.40101 3.46912 3.49805 3.51706 3.52251 3.55254 3.63030 3.66145 3.69105 3.70863 3.79091 3.79771 3.81222 3.81701 3.82227 3.82994 3.83693 3.85778 3.86324 3.88209 3.98979 3.99568 4.01975 4.03851 4.06484 4.15466 4.15891 4.17613 4.25851 4.29638 4.31042 4.36012 4.84645 4.86933 4.90807 5.13961 5.27015 5.78378 8.00826 17.38826 17.52695 17.55906 23.64299 23.80262 23.86121 23.87465 23.88398 23.91292 23.96735 23.97337 23.98622 23.99925 24.01393 24.01733 24.07685 24.09949 24.19417 35.55781 50.01965 189.19288 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 S O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.255998 -0.396132 0.379972 -0.437037 0.564250 -0.636041 -0.735220 -0.653456 -0.220632 -0.239906 -0.547032 -0.737338 1.277743 -0.880356 -0.270234 -0.263402 -0.244732 -0.170431 0.184769 0.158515 0.183336 0.169650 0.165906 0.151115 0.160412 0.151794 0.166677 0.152990 0.167231 0.198722 0.198577 0.159072 0.163848 0.153804 0.235950 0.227187 0.161040 0.156833 0.163055 0.162028 0.161476 -0.00000 8.59791899e-01 3.12170186e-01 1.63709846e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1854 0.7935 4.1611 4.7666 -108.7412 -114.9872 -119.9537 1.6745 2.4859 -2.2145 5.8195 -0.4265 -5.3930 1.6745 2.4859 -2.2145 63.7582 9.4997 19.5053 -16.2831 -1.2035 11.9194 -6.4522 1.7622 1.6126 -7.1377 -4483.6850 -2260.7059 -794.1990 2.9775 -33.3134 -11.5824 2.1350 3.4957 -13.2978 -1014.3792 -796.2860 -493.0943 7.1900 9.2532 -10.9131 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1113.9180299 7.276E-9 3.641E-6 4.3577306,-0.1490263,-4.2087043,-0.803437,-2.0648847,-1.3612873 C01 [X(C15H23N1O1S1)] 0.8314248 -0.0959714 -1.6781853 0.000003181 0.000004177 -0.000009724 -0.000002427 0.000000461 -0.000000306 0.000013611 0.000005676 -0.000004772 -0.000003885 -0.000000749 0.000004727 -0.000004491 0.000003194 -0.000000441 0.000001355 0.000001642 0.000002099 0.000002667 0.000001507 0.000007303 0.000000614 -0.000000200 0.000003935 -0.000002538 -0.000003484 -0.000006699 -0.000017848 0.000001775 0.000005639 -0.000002378 -0.000002825 -0.000004297 0.000000766 -0.000003382 -0.000000043 -0.000001399 -0.000002224 -0.000004742 0.000001399 -0.000002330 -0.000003507 0.000000691 0.000001411 -0.000001592 0.000001514 -0.000004291 -0.000000906 -0.000000739 -0.000000698 -0.000000846 -0.000000966 -0.000003671 0.000000793 -0.000000158 0.000004569 0.000001736 0.000002107 -0.000000495 0.000002765 0.000001094 0.000002324 0.000001635 -0.000000382 0.000004472 0.000000511 -0.000000109 0.000003088 0.000004217 0.000002491 0.000001641 0.000007136 0.000000916 0.000002408 0.000006148 0.000002343 -0.000000860 0.000006358 0.000003042 -0.000000757 0.000001563 0.000003041 -0.000002742 0.000002204 0.000002084 0.000000323 0.000001040 0.000001988 -0.000002664 0.000001146 -0.000001172 -0.000001309 -0.000000015 -0.000000689 0.000000706 -0.000000713 -0.000000687 -0.000000174 -0.000003994 -0.000002075 0.000001946 -0.000003635 -0.000002422 0.000002558 -0.000007422 -0.000004841 -0.000000051 -0.000002861 -0.000000431 -0.000003901 -0.000004402 -0.000001570 0.000002026 -0.000000192 0.000001630 -0.000005305 -0.000002419 0.000000705 0.000000237 0.000001920 0.000003967 -0.000004031 0.000000654 242.2315999999999 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;3;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4694,2.2587,.3989;.3475,.2231,1.8942;1.6665,.621,.0659;2.5041,-.5814,.3378;2.1361,-1.7385,-.6282;3.9906,-.2169,.3222;2.8664,-3.0282,-.2266;.6223,-1.9872,-.6777;1.9005,1.3516,-1.1949;.6152,.8641,.8751;2.6485,2.672,-1.0184;-2.0504,1.6269,1.1205;-2.5471,.3783,.4403;-2.9607,.4085,-.8981;-2.5777,-.8386,1.1277;-3.3844,-.754,-1.5366;-3.0022,-2.0054,.49;-3.4013,-1.968,-.8448;2.2419,-.8983,1.3463;2.4726,-1.4601,-1.6342;4.3413,.0331,-.6826;4.1831,.6345,.9784;4.5845,-1.057,.6848;3.9518,-2.932,-.296;2.6147,-3.3106,.8018;2.5655,-3.8508,-.8815;.0688,-1.1103,-1.022;.3979,-2.8094,-1.3629;.2393,-2.2596,.31;2.4726,.6922,-1.8455;.9418,1.5169,-1.6886;3.6333,2.511,-.5756;2.7832,3.1452,-1.9952;2.0971,3.3675,-.3811;-2.7378,2.4631,.9752;-1.9081,1.4762,2.189;-2.9384,1.3468,-1.4426;-2.2549,-.8745,2.1617;-3.6996,-.7152,-2.5735;-3.0113,-2.9429,1.0349;-3.7245,-2.8747,-1.3437; Gaussian 16 GINC-DEPAZ14 APULGAR Optimization esprocarb CONF26 water EM64L-G16RevC.01 117 C1[X(C15H23NOS)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.2315999999999 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;3;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4694,2.2587,.3989;.3475,.2231,1.8942;1.6665,.621,.0659;2.5041,-.5814,.3378;2.1361,-1.7385,-.6282;3.9906,-.2169,.3222;2.8664,-3.0282,-.2266;.6223,-1.9872,-.6777;1.9005,1.3516,-1.1949;.6152,.8641,.8751;2.6485,2.672,-1.0184;-2.0504,1.6269,1.1205;-2.5471,.3783,.4403;-2.9607,.4085,-.8981;-2.5777,-.8386,1.1277;-3.3844,-.754,-1.5366;-3.0022,-2.0054,.49;-3.4013,-1.968,-.8448;2.2419,-.8983,1.3463;2.4726,-1.4601,-1.6342;4.3413,.0331,-.6826;4.1831,.6345,.9784;4.5845,-1.057,.6848;3.9518,-2.932,-.296;2.6147,-3.3106,.8018;2.5655,-3.8508,-.8815;.0688,-1.1103,-1.022;.3979,-2.8094,-1.3629;.2393,-2.2596,.31;2.4726,.6922,-1.8455;.9417,1.5169,-1.6886;3.6333,2.511,-.5756;2.7832,3.1452,-1.9952;2.0971,3.3675,-.3811;-2.7378,2.4631,.9752;-1.9081,1.4762,2.189;-2.9384,1.3468,-1.4426;-2.2549,-.8745,2.1617;-3.6996,-.7152,-2.5735;-3.0113,-2.9429,1.0349;-3.7245,-2.8747,-1.3437; Optimization esprocarb CONF26 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/esprocarb/water/CONF26/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 10 12 10 4 9 10 5 6 19 7 8 20 21 22 23 24 25 26 27 28 29 11 30 31 32 33 34 13 35 36 14 15 16 37 17 38 18 39 18 40 41 1.8298 1.8491 1.2333 1.4903 1.4759 1.3488 1.5516 1.5306 1.0892 1.5356 1.5349 1.0967 1.0932 1.092 1.0909 1.0919 1.0957 1.0937 1.0926 1.0936 1.0938 1.5277 1.0888 1.091 1.0917 1.0937 1.0927 1.5061 1.0922 1.0884 1.4012 1.3979 1.3923 1.085 1.3958 1.0838 1.3974 1.0844 1.3937 1.0844 1.0842 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 10 4 4 9 3 3 3 5 5 6 4 4 4 7 7 8 4 4 4 21 21 22 5 5 5 24 24 25 5 5 5 27 27 28 3 3 3 11 11 30 1 1 2 9 9 9 32 32 33 1 1 1 13 13 35 12 12 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 12 9 10 10 5 6 19 6 19 19 7 8 20 8 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 11 30 31 30 31 31 2 3 3 32 33 34 33 34 34 13 35 36 35 36 36 14 15 15 16 37 37 17 38 38 18 39 39 18 40 40 17 41 41 98.3295 117.7851 118.2957 123.1524 110.7791 110.6011 105.5644 113.6791 107.5989 108.2129 110.53 112.0124 107.9984 109.9644 107.8922 108.3093 112.0482 110.5311 109.9959 108.5065 107.8772 107.7454 112.4668 110.6527 110.1338 108.1025 107.5575 107.7584 112.3223 110.1414 110.8859 107.5817 107.8809 107.8599 114.0021 107.0906 108.8019 109.5859 110.5884 106.4449 118.8446 116.3121 124.8429 111.17 109.3297 111.7461 108.3536 108.2091 107.9186 112.8914 102.9833 108.5782 111.5361 111.818 108.594 120.7178 120.4533 118.8164 120.6544 119.4686 119.8732 120.6436 119.4335 119.9175 120.1308 119.8098 120.0593 120.1442 119.7129 120.1405 119.6065 120.152 120.2415 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 12 12 10 10 10 9 9 9 10 10 10 4 4 4 10 10 10 4 4 9 9 3 3 3 6 6 6 19 19 19 3 3 3 5 5 5 19 19 19 4 4 4 8 8 8 20 20 20 4 4 4 7 7 7 20 20 20 3 3 3 30 30 30 31 31 31 1 1 35 35 36 36 12 12 15 15 12 12 14 14 13 13 37 37 13 13 38 38 14 14 39 39 15 15 40 40 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 10 10 12 12 12 4 4 4 4 4 4 9 9 9 9 9 9 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 2 3 13 35 36 5 6 19 5 6 19 11 30 31 11 30 31 1 2 1 2 7 8 20 7 8 20 7 8 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 32 33 34 32 33 34 32 33 34 14 15 14 15 14 15 16 37 16 37 17 38 17 38 18 39 18 39 18 40 18 40 17 41 17 41 16 41 16 41 -29.34 150.8681 -65.6928 173.8912 58.8855 -69.446 57.5338 174.3616 100.8457 -132.1745 -15.3466 -105.1602 16.2261 130.9059 85.0553 -153.5583 -38.8785 -174.3051 5.917 -4.5697 175.6523 -172.5424 -49.5414 69.6433 62.1942 -174.8049 -55.6201 -57.6168 65.3841 -175.4311 -69.4915 51.6638 170.5202 55.8668 177.0221 -64.1215 175.3291 -63.5156 55.3409 -62.7747 58.2363 177.272 173.0414 -65.9476 53.088 55.1046 176.1157 -64.8487 60.3305 -179.7756 -60.4618 -176.3492 -56.4554 62.8585 -58.671 61.2229 -179.4633 60.201 179.7842 -60.8132 -59.7916 59.7916 179.1942 -176.8332 -57.25 62.1526 -65.66 113.0417 49.732 -131.5663 171.5503 -9.7479 178.1999 -1.0944 -0.5227 -179.817 -178.213 0.9433 0.5131 179.6695 0.0074 -179.8667 179.2988 -0.5753 0.0119 179.4427 -179.1404 0.2904 0.5237 -179.5652 -179.6024 0.3086 -0.5333 179.5557 -179.9617 0.1274 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00137 0.00160 0.00203 0.00268 0.00327 0.00402 0.00611 0.00746 0.00953 0.01179 0.01695 0.01710 0.01779 0.01827 0.02106 0.02317 0.02451 0.02599 0.02856 0.02899 0.03141 0.03852 0.04022 0.04244 0.04348 0.04359 0.04401 0.04487 0.04496 0.04519 0.04527 0.04576 0.04709 0.04853 0.05042 0.05219 0.05483 0.05932 0.06786 0.08009 0.08430 0.09112 0.10696 0.11344 0.11799 0.11809 0.12105 0.12107 0.12190 0.12206 0.12314 0.12602 0.12672 0.12992 0.13075 0.13623 0.13988 0.14154 0.14717 0.14960 0.15094 0.16254 0.17005 0.17616 0.18130 0.18717 0.19258 0.19351 0.19807 0.19988 0.20190 0.22675 0.22693 0.24129 0.24893 0.26648 0.28200 0.28543 0.28732 0.29402 0.30074 0.31008 0.31580 0.32125 0.32787 0.32925 0.33146 0.33206 0.33274 0.33369 0.33402 0.33541 0.33622 0.33747 0.33861 0.34184 0.34248 0.34352 0.34628 0.34783 0.34915 0.35210 0.35349 0.35572 0.35614 0.35727 0.35851 0.37252 0.40670 0.41248 0.45940 0.46054 0.46615 0.50065 0.53510 0.55185 0.71633 Angle between quadratic step and forces= 74.28 degrees. 1 2 0.00032000 0.00000005 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 3.45782 3.49436 2.33055 2.81635 2.78898 2.54882 2.93212 2.89236 2.05833 2.90178 2.90057 2.07248 2.06588 2.06367 2.06141 2.06341 2.07062 2.06671 2.06466 2.06651 2.06706 2.88700 2.05757 2.06165 2.06299 2.06687 2.06488 2.84616 2.06387 2.05674 2.64784 2.64168 2.63114 2.05040 2.63771 2.04817 2.64070 2.04927 2.63367 2.04913 2.04893 1.71617 2.05574 2.06465 2.14942 1.93346 1.93035 1.84245 1.98407 1.87796 1.88867 1.92911 1.95499 1.88493 1.91924 1.88307 1.89035 1.95561 1.92913 1.91979 1.89379 1.88281 1.88051 1.96292 1.93125 1.92220 1.88674 1.87723 1.88074 1.96039 1.92233 1.93532 1.87766 1.88288 1.88251 1.98971 1.86908 1.89895 1.91263 1.93013 1.85781 2.07423 2.03003 2.17892 1.94028 1.90816 1.95034 1.89113 1.88861 1.88353 1.97033 1.79740 1.89505 1.94667 1.95159 1.89532 2.10692 2.10231 2.07374 2.10582 2.08512 2.09218 2.10563 2.08451 2.09296 2.09668 2.09108 2.09543 2.09691 2.08938 2.09685 2.08753 2.09705 2.09861 -0.51208 2.63314 -1.14655 3.03497 1.02775 -1.21206 1.00415 3.04318 1.76009 -2.30688 -0.26785 -1.83539 0.28320 2.28474 1.48450 -2.68010 -0.67856 -3.04220 0.10327 -0.07976 3.06571 -3.01143 -0.86466 1.21551 1.08549 -3.05092 -0.97075 -1.00560 1.14117 -3.06185 -1.21286 0.90170 2.97614 0.97506 3.08962 -1.11913 3.06007 -1.10856 0.96588 -1.09563 1.01642 3.09398 3.02014 -1.15100 0.92656 0.96176 3.07380 -1.13182 1.05297 -3.13768 -1.05526 -3.07787 -0.98533 1.09709 -1.02400 1.06854 -3.13223 1.05071 3.13783 -1.06139 -1.04356 1.04356 3.12753 -3.08632 -0.99920 1.08477 -1.14598 1.97295 0.86799 -2.29626 2.99412 -0.17013 3.11018 -0.01910 -0.00912 -3.13840 -3.11040 0.01646 0.00896 3.13582 0.00013 -3.13927 3.12936 -0.01004 0.00021 3.13187 -3.12659 0.00507 0.00914 -3.13400 -3.13465 0.00539 -0.00931 3.13384 -3.14092 0.00222 -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 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 -0.00000 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 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 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-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 0.00004 0.00012 0.00009 0.00010 0.00009 0.00024 0.00019 0.00019 -0.00010 -0.00015 -0.00015 -0.00009 -0.00011 -0.00008 0.00027 0.00025 0.00028 -0.00008 0.00001 -0.00044 -0.00035 0.00035 0.00035 0.00037 0.00037 0.00037 0.00040 0.00038 0.00038 0.00040 0.00005 0.00003 0.00005 0.00005 0.00004 0.00005 0.00006 0.00004 0.00006 0.00020 0.00019 0.00018 0.00016 0.00015 0.00015 0.00017 0.00016 0.00015 -0.00007 -0.00008 -0.00008 -0.00009 -0.00009 -0.00010 -0.00009 -0.00009 -0.00009 -0.00009 -0.00008 -0.00008 -0.00007 -0.00006 -0.00005 -0.00010 -0.00009 -0.00009 0.00023 0.00024 0.00021 0.00022 0.00020 0.00021 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00004 -0.00000 0.00004 -0.00001 -0.00005 0.00000 -0.00004 -0.00004 0.00001 -0.00000 -0.00001 0.00001 0.00004 0.00001 0.00002 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00002 -0.00002 -0.00001 0.00004 -0.00001 -0.00001 -0.00005 0.00002 0.00001 -0.00004 0.00005 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00003 0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00002 0.00004 0.00000 -0.00002 0.00000 0.00001 -0.00002 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 0.00004 0.00012 0.00009 0.00010 0.00009 0.00024 0.00019 0.00019 -0.00010 -0.00015 -0.00015 -0.00009 -0.00011 -0.00008 0.00027 0.00025 0.00028 -0.00008 0.00001 -0.00044 -0.00035 0.00035 0.00035 0.00037 0.00037 0.00037 0.00040 0.00038 0.00038 0.00040 0.00005 0.00003 0.00005 0.00005 0.00004 0.00005 0.00006 0.00004 0.00006 0.00020 0.00019 0.00018 0.00016 0.00015 0.00015 0.00017 0.00016 0.00015 -0.00007 -0.00008 -0.00008 -0.00009 -0.00009 -0.00010 -0.00009 -0.00009 -0.00009 -0.00009 -0.00008 -0.00008 -0.00007 -0.00006 -0.00005 -0.00010 -0.00009 -0.00009 0.00023 0.00024 0.00021 0.00022 0.00020 0.00021 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00004 -0.00000 0.00004 -0.00001 -0.00005 0.00000 -0.00004 3.45779 3.49437 2.33054 2.81634 2.78899 2.54886 2.93213 2.89238 2.05832 2.90179 2.90056 2.07248 2.06589 2.06367 2.06141 2.06341 2.07062 2.06671 2.06466 2.06652 2.06705 2.88699 2.05757 2.06165 2.06300 2.06688 2.06489 2.84616 2.06388 2.05674 2.64784 2.64167 2.63114 2.05040 2.63771 2.04817 2.64070 2.04927 2.63367 2.04913 2.04893 1.71615 2.05571 2.06462 2.14941 1.93350 1.93034 1.84244 1.98403 1.87798 1.88868 1.92907 1.95503 1.88492 1.91924 1.88308 1.89035 1.95560 1.92915 1.91979 1.89378 1.88281 1.88052 1.96293 1.93124 1.92221 1.88674 1.87723 1.88074 1.96038 1.92231 1.93533 1.87767 1.88289 1.88252 1.98971 1.86907 1.89894 1.91263 1.93014 1.85785 2.07425 2.03001 2.17891 1.94027 1.90818 1.95034 1.89113 1.88860 1.88353 1.97033 1.79738 1.89508 1.94667 1.95157 1.89533 2.10694 2.10229 2.07374 2.10581 2.08512 2.09218 2.10563 2.08451 2.09295 2.09668 2.09107 2.09543 2.09691 2.08938 2.09685 2.08752 2.09705 2.09861 -0.51203 2.63327 -1.14646 3.03508 1.02784 -1.21182 1.00435 3.04338 1.75999 -2.30703 -0.26799 -1.83548 0.28309 2.28466 1.48477 -2.67984 -0.67828 -3.04227 0.10328 -0.08020 3.06536 -3.01108 -0.86431 1.21588 1.08587 -3.05055 -0.97036 -1.00523 1.14154 -3.06145 -1.21281 0.90174 2.97619 0.97511 3.08965 -1.11908 3.06013 -1.10851 0.96594 -1.09543 1.01660 3.09416 3.02031 -1.15085 0.92671 0.96192 3.07396 -1.13167 1.05290 -3.13775 -1.05533 -3.07796 -0.98543 1.09699 -1.02409 1.06845 -3.13232 1.05062 3.13775 -1.06147 -1.04363 1.04350 3.12747 -3.08642 -0.99929 1.08468 -1.14575 1.97319 0.86819 -2.29604 2.99432 -0.16992 3.11019 -0.01909 -0.00912 -3.13840 -3.11043 0.01646 0.00895 3.13583 0.00013 -3.13926 3.12936 -0.01003 0.00022 3.13187 -3.12660 0.00505 0.00914 -3.13397 -3.13466 0.00542 -0.00932 3.13379 -3.14092 0.00219 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.001352 0.000320 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.381061e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 10 12 10 4 9 10 5 6 19 7 8 20 21 22 23 24 25 26 27 28 29 11 30 31 32 33 34 13 35 36 14 15 16 37 17 38 18 39 18 40 41 1.8298 1.8491 1.2333 1.4903 1.4759 1.3488 1.5516 1.5306 1.0892 1.5356 1.5349 1.0967 1.0932 1.092 1.0909 1.0919 1.0957 1.0937 1.0926 1.0936 1.0938 1.5277 1.0888 1.091 1.0917 1.0937 1.0927 1.5061 1.0922 1.0884 1.4012 1.3979 1.3923 1.085 1.3958 1.0838 1.3974 1.0844 1.3937 1.0844 1.0842 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 10 4 4 9 3 3 3 5 5 6 4 4 4 7 7 8 4 4 4 21 21 22 5 5 5 24 24 25 5 5 5 27 27 28 3 3 3 11 11 30 1 1 2 9 9 9 32 32 33 1 1 1 13 13 35 12 12 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 12 9 10 10 5 6 19 6 19 19 7 8 20 8 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 11 30 31 30 31 31 2 3 3 32 33 34 33 34 34 13 35 36 35 36 36 14 15 15 16 37 37 17 38 38 18 39 39 18 40 40 17 41 41 98.3295 117.7851 118.2957 123.1524 110.7791 110.6011 105.5644 113.6791 107.5989 108.2129 110.53 112.0124 107.9984 109.9644 107.8922 108.3093 112.0482 110.5311 109.9959 108.5065 107.8772 107.7454 112.4668 110.6527 110.1338 108.1025 107.5575 107.7584 112.3223 110.1414 110.8859 107.5817 107.8809 107.8599 114.0021 107.0906 108.8019 109.5859 110.5884 106.4449 118.8446 116.3121 124.8429 111.17 109.3297 111.7461 108.3536 108.2091 107.9186 112.8914 102.9833 108.5782 111.5361 111.818 108.594 120.7178 120.4533 118.8164 120.6544 119.4686 119.8732 120.6436 119.4335 119.9175 120.1308 119.8098 120.0593 120.1442 119.7129 120.1405 119.6065 120.152 120.2415 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 12 12 10 10 10 9 9 9 10 10 10 4 4 4 10 10 10 4 4 9 9 3 3 3 6 6 6 19 19 19 3 3 3 5 5 5 19 19 19 4 4 4 8 8 8 20 20 20 4 4 4 7 7 7 20 20 20 3 3 3 30 30 30 31 31 31 1 1 35 35 36 36 12 12 15 15 12 12 14 14 13 13 37 37 13 13 38 38 14 14 39 39 15 15 40 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 10 10 12 12 12 4 4 4 4 4 4 9 9 9 9 9 9 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 2 3 13 35 36 5 6 19 5 6 19 11 30 31 11 30 31 1 2 1 2 7 8 20 7 8 20 7 8 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 32 33 34 32 33 34 32 33 34 14 15 14 15 14 15 16 37 16 37 17 38 17 38 18 39 18 39 18 40 18 40 17 41 17 41 16 41 16 -29.34 150.8681 -65.6928 173.8912 58.8855 -69.446 57.5338 174.3616 100.8457 -132.1745 -15.3466 -105.1602 16.2261 130.9059 85.0553 -153.5583 -38.8785 -174.3051 5.917 -4.5697 175.6523 -172.5424 -49.5414 69.6433 62.1942 -174.8049 -55.6201 -57.6168 65.3841 -175.4311 -69.4915 51.6638 170.5202 55.8668 177.0221 -64.1215 175.3291 -63.5156 55.3409 -62.7747 58.2363 177.272 173.0414 -65.9476 53.088 55.1046 176.1157 -64.8487 60.3305 -179.7756 -60.4618 -176.3492 -56.4554 62.8585 -58.671 61.2229 -179.4633 60.201 179.7842 -60.8132 -59.7916 59.7916 179.1942 -176.8332 -57.25 62.1526 -65.66 113.0417 49.732 -131.5663 171.5503 -9.7479 178.1999 -1.0944 -0.5227 -179.817 -178.213 0.9433 0.5131 179.6695 0.0074 -179.8667 179.2988 -0.5753 0.0119 179.4427 -179.1404 0.2904 0.5237 -179.5652 -179.6024 0.3086 -0.5333 179.5557 -179.9617 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 560 A 542 A 542 846 560 72 72 1537.8183903031 41 41 41 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 -0.0483924285 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.654525 0.000000 2.712066 2.289293 0.000000 4.112385 2.778653 1.490348 0.000000 4.880708 3.661929 2.503872 1.551609 0.000000 5.101583 3.992139 2.483753 1.530571 2.580249 0.000000 6.282508 4.627487 3.852469 2.537036 1.535556 3.077050 0.000000 4.514199 3.402255 2.906136 2.559049 1.534916 3.934354 2.514635 0.000000 2.996571 3.636998 1.475866 2.539682 3.150492 3.021678 4.588409 3.612305 0.000000 1.829801 1.233272 1.348777 2.438451 3.368459 3.587102 4.629379 3.246656 2.484871 0.000000 3.449762 4.446848 2.519219 3.527636 4.457245 3.456014 5.759012 5.092049 1.527734 3.314806 0.000000 1.849136 2.884265 3.992462 5.121827 5.648978 6.366372 6.903589 4.841295 4.587622 2.783487 5.267489 0.000000 2.802566 3.242862 4.237181 5.142603 5.249279 6.565789 6.430759 4.109757 4.837587 3.228835 5.863688 1.506121 0.000000 3.363304 4.333002 4.731340 5.689606 5.537149 7.085250 6.798310 4.315729 4.960705 4.017350 6.049843 2.527384 1.401178 0.000000 3.816931 3.204870 4.612056 5.149275 5.110077 6.646623 6.022159 3.849458 5.499581 3.627337 6.651497 2.521265 1.397914 2.409501 0.000000 4.617309 5.162538 5.474529 6.182082 5.680738 7.624599 6.779466 4.279266 5.699161 4.942846 6.957120 3.808963 2.427199 1.392340 2.785029 0.000000 4.960420 4.261251 5.373526 5.689536 5.265354 7.219845 6.000010 3.807983 6.176157 4.633368 7.488882 3.807513 2.427250 2.784882 1.395818 2.412335 0.000000 5.292201 5.133811 5.763242 6.180246 5.546416 7.685605 6.386758 4.027114 6.265093 5.206843 7.626223 4.313965 2.808203 2.417575 2.417526 1.397396 1.393677 0.000000 4.267917 2.268597 2.068497 1.089220 2.148457 2.138028 2.720360 2.811623 3.411232 2.444155 4.301618 4.985111 5.038307 5.814782 4.824870 6.323532 5.427627 6.147399 0.000000 5.159309 4.449607 2.805517 2.159133 1.096709 2.770829 2.143707 2.148576 2.902785 3.892093 4.181415 6.129892 5.734159 5.792607 5.789616 5.900235 5.897719 5.948447 3.041777 0.000000 5.409809 4.756760 2.839069 2.189521 2.829250 1.093218 3.428560 4.232368 2.821116 4.123191 3.153087 6.829754 6.987877 7.314849 7.204840 7.812565 7.710910 7.998713 3.064593 2.574408 0.000000 4.961777 3.964812 2.676903 2.169706 3.521716 1.092046 4.074425 4.721758 3.232288 3.576693 3.239326 6.313573 6.756489 7.389557 6.920983 8.094438 7.670448 8.223124 2.500633 3.760181 1.773575 0.000000 6.051236 4.588434 3.422442 2.162053 2.860570 1.090852 2.769073 4.291909 4.066781 4.413809 4.533679 7.170431 7.278674 7.847479 7.179162 8.278268 7.648205 8.181827 2.439393 3.162327 1.765573 1.763147 0.000000 6.853728 5.267185 4.239944 2.832469 2.198110 2.784841 1.091910 3.482023 4.833795 5.187929 5.798702 7.669233 7.330503 7.700965 7.003141 7.752666 7.059408 7.436376 3.123634 2.479015 3.015474 3.794408 2.208531 0.000000 6.378938 4.338299 4.110676 2.770573 2.178398 3.419623 1.095723 2.812508 5.121829 4.629365 6.253400 6.800283 6.354733 6.914231 5.760035 6.927781 5.774993 6.380174 2.500914 3.062457 4.045359 4.249078 2.995343 1.770984 0.000000 6.940862 5.405615 4.658538 3.489863 2.170285 4.084672 1.093656 2.700145 5.254075 5.396197 6.524684 7.437717 6.765412 6.977169 6.289879 6.739527 6.023786 6.256964 3.712791 2.508073 4.275230 5.117939 3.786061 1.763186 1.768528 0.000000 3.695776 3.218626 2.594925 2.838958 2.196268 4.240968 3.483916 1.092573 3.073491 2.792099 4.578294 4.071041 3.346170 3.391142 3.420296 3.509459 3.538079 3.578881 3.221180 2.505121 4.435943 4.896266 4.827785 4.350161 3.827417 3.709924 0.000000 5.435210 4.450495 3.926570 3.506027 2.169739 4.740007 2.726246 1.093551 4.427183 4.306983 5.935399 5.642878 4.699552 4.674540 4.352135 4.308265 3.954793 3.925649 3.793664 2.489666 4.908477 5.627542 4.979032 3.712627 3.138645 2.452477 1.763909 0.000000 4.574369 2.947019 3.223967 2.818932 2.179353 4.271361 2.789295 1.093842 4.250297 3.196523 5.647013 4.583071 3.839197 4.338036 3.259349 4.336895 3.256473 3.830548 2.633809 3.067039 4.802927 4.937142 4.524012 3.821275 2.643645 3.059866 1.767511 1.768065 0.000000 4.018335 4.326824 2.075624 2.527747 2.739185 2.798143 4.076393 3.459221 1.088818 3.298670 2.152840 5.488949 5.524580 5.522588 6.057106 6.040828 6.534916 6.525403 3.573576 2.162606 2.297563 3.302022 3.731210 4.209933 4.801067 4.644992 3.115401 4.098550 4.283293 0.000000 2.626709 3.855319 2.099119 3.309082 3.626089 4.042892 5.147774 3.660913 1.090980 2.665645 2.167124 4.105638 4.242748 4.133105 5.085894 4.888313 5.719073 5.631921 4.090757 3.347963 3.843283 4.289260 5.052482 5.549107 5.683787 5.665651 2.847595 4.372468 4.330092 1.745945 0.000000 4.224414 4.704370 2.802149 3.416468 4.505869 2.894027 5.602931 5.413893 2.174940 3.731732 1.091688 5.996910 6.616492 6.928583 7.259301 7.799486 8.097136 8.343839 4.153728 4.270566 2.579287 2.497702 3.901846 5.459496 6.068430 6.458011 5.100917 6.276477 5.921312 2.503605 3.077587 0.000000 4.134890 5.440442 3.444794 4.405416 5.112486 4.258131 6.422238 5.722410 2.153236 4.259377 1.093743 5.947810 6.480704 6.456415 7.373047 7.311159 8.134837 8.106532 5.273365 4.629812 3.719603 4.135851 5.299556 6.417532 7.037619 7.087341 5.140483 6.445616 6.402851 2.477106 2.477138 1.772007 0.000000 2.902609 4.257393 2.815824 4.034395 5.112173 4.114374 6.443677 5.562005 2.182864 3.168817 1.092688 4.741997 5.583835 5.882581 6.466975 6.954817 7.458592 7.675653 4.604586 5.001751 4.030586 3.697113 5.186495 6.567442 6.801788 7.250764 4.957454 6.481178 5.966021 3.072983 2.543541 1.769538 1.767946 0.000000 2.349372 3.921835 4.859893 6.095341 6.631702 7.271888 7.937602 5.816084 5.240089 3.716158 5.747203 1.092153 2.160752 2.789275 3.309056 4.132378 4.502511 4.835970 6.019454 7.024873 7.665985 7.158370 8.129668 8.687599 7.874950 8.452058 4.963338 6.564930 5.622216 6.183950 4.640112 6.557329 6.306382 5.102389 0.000000 2.426165 2.597075 4.244647 5.208520 5.884449 6.414542 6.994321 5.159023 5.096214 2.910017 5.699069 1.088381 2.161353 3.431851 2.633049 4.586157 4.025561 4.826539 4.854979 6.513777 7.027367 6.267092 7.129777 7.742519 6.730068 7.603808 4.572546 6.024918 4.700856 6.006863 4.812389 6.278615 6.503930 5.120950 1.770710 0.000000 3.212283 4.815963 4.899791 6.042266 5.994430 7.319227 7.369883 4.937487 4.845254 4.270050 5.757587 2.726952 2.153233 1.085026 3.392955 2.149611 3.869889 3.399868 6.297120 6.098733 7.436285 7.555407 8.179128 8.191371 7.587207 7.590966 3.906084 5.330234 5.116219 5.465384 3.891705 6.730140 6.023024 5.528768 2.670581 3.777058 0.000000 4.013966 2.836965 4.691071 5.104973 5.273600 6.543845 6.047282 4.192633 5.786990 3.593788 6.836156 2.717159 2.148950 3.392141 1.083844 3.868842 2.152232 3.398383 4.570113 6.091045 7.240406 6.717449 6.999364 6.985477 5.612196 6.430821 3.948486 4.817022 3.401202 6.392270 5.546360 7.322912 7.669393 6.587891 3.574954 2.376297 4.288599 0.000000 5.302212 6.100744 6.127551 6.854156 6.235905 8.232393 7.346431 4.887770 6.126427 5.744987 7.361351 4.674490 3.406919 2.148441 3.869445 1.084427 3.396463 2.155641 7.120332 6.287510 8.294091 8.750650 8.908356 8.285255 7.615699 7.207356 4.094356 4.758227 5.120054 6.372345 5.225636 8.256594 7.567266 7.421435 4.860031 5.540093 2.471885 4.953260 0.000000 5.824234 4.695007 5.960047 6.040111 5.541902 7.547562 6.012191 4.129113 6.894966 5.260240 8.232601 4.670478 3.405719 3.869209 2.150472 3.397534 1.084353 2.153092 5.645626 6.276650 8.115907 8.034923 7.834228 7.089245 5.642876 5.966440 4.132296 4.170165 3.399884 7.182190 6.552394 8.745837 8.934326 8.241506 5.413157 4.698610 4.954209 2.473858 4.296135 0.000000 6.323307 6.054884 6.578009 6.847120 6.012493 8.328413 6.686713 4.486214 7.037381 6.142909 8.454981 5.398101 3.892433 3.400228 3.401306 2.156475 2.154074 1.084247 6.836689 6.363161 8.599466 8.957509 8.744051 7.747771 6.706676 6.382107 4.195902 4.123025 4.338860 7.167908 6.417094 9.150609 8.888962 8.589764 5.902780 5.891488 4.295172 4.295222 2.485198 2.484231 0.000000 C15H23NOS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.2315999999999 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;3;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4044,-2.3328,-.154;.249,-.4091,-1.8625;1.6299,-.5428,-.0415;2.3834,.6757,-.4524;1.9636,1.898,.4061;3.89,.406,-.4427;2.6016,3.1838,-.1394;.4385,2.0574,.4732;1.9371,-1.1295,1.2774;.5789,-.9285,-.7937;2.7634,-2.4126,1.2096;-2.0376,-1.8733,-.8894;-2.5977,-.5962,-.3206;-2.9795,-.5191,1.0254;-2.7204,.5425,-1.1221;-3.4623,.6728,1.5592;-3.2043,1.7386,-.5896;-3.5712,1.8091,.7531;2.0797,.8746,-1.4793;2.3388,1.7416,1.4247;4.2776,.2785,.5715;4.1219,-.4928,-1.018;4.4213,1.2408,-.9018;3.6922,3.1615,-.0911;2.3103,3.3472,-1.183;2.2634,4.0473,.4404;-.0507,1.1868,.9165;.1772,2.9282,1.081;.0177,2.2069,-.5254;2.4801,-.3751,1.8446;1.0017,-1.3033,1.8114;3.7262,-2.2364,.7261;2.949,-2.7777,2.2238;2.2437,-3.2002,.6587;-2.6672,-2.7314,-.6444;-1.9283,-1.8207,-1.971;-2.8859,-1.3957,1.6578;-2.423,.4956,-2.1633;-3.7518,.7177,2.6032;-3.2847,2.6152,-1.2227;-3.9405,2.7393,1.1702; 0.5165765 0.2916372 0.2252106 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= 542 RedAO= T EigKep= 1.96D-06 NBF= 542 NBsUse= 542 1.00D-06 EigRej= -1.00D+00 NBFU= 542 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= 559 559 559 559 559 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1113.91802994157 -1113.91802994 1 1.110001071769e+03 -5.686144498155e+03 1.924444470957e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246085671 LenY= 4245771511 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= 41. Will process 42 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12674 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= 850000000 NMat= 123 IRICut= 307 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 3.38D-14 1.00D-09 XBig12= 2.09D+02 4.55D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 3.38D-14 1.00D-09 XBig12= 2.96D+01 8.10D-01. 123 vectors produced by pass 2 Test12= 3.38D-14 1.00D-09 XBig12= 2.18D-01 4.27D-02. 123 vectors produced by pass 3 Test12= 3.38D-14 1.00D-09 XBig12= 6.69D-04 2.85D-03. 123 vectors produced by pass 4 Test12= 3.38D-14 1.00D-09 XBig12= 1.40D-06 9.77D-05. 97 vectors produced by pass 5 Test12= 3.38D-14 1.00D-09 XBig12= 2.04D-09 3.21D-06. 24 vectors produced by pass 6 Test12= 3.38D-14 1.00D-09 XBig12= 2.49D-12 1.13D-07. 3 vectors produced by pass 7 Test12= 3.38D-14 1.00D-09 XBig12= 2.78D-15 3.91D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 739 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 302.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 291.952 -10.325 317.429 -1.852 -8.963 298.539 284.128 -10.395 329.108 -1.917 -14.812 318.966 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT79232.900S 2022-11-15T18:09:14.000 -88.85364 -19.10526 -14.35064 -10.29954 -10.20537 -10.20400 -10.20226 -10.18709 -10.17469 -10.17400 -10.17384 -10.17341 -10.17309 -10.16975 -10.15642 -10.15360 -10.14989 -10.14660 -7.94020 -5.90392 -5.90016 -5.89430 -1.05487 -0.94608 -0.86429 -0.81154 -0.79873 -0.75720 -0.74890 -0.74771 -0.73111 -0.67922 -0.66769 -0.64222 -0.62838 -0.60828 -0.58769 -0.56571 -0.53588 -0.51483 -0.49476 -0.48860 -0.46835 -0.46517 -0.45552 -0.44526 -0.43775 -0.43245 -0.42321 -0.41944 -0.41401 -0.40719 -0.40548 -0.39610 -0.38324 -0.38175 -0.37863 -0.37204 -0.36350 -0.35809 -0.35421 -0.34647 -0.34487 -0.33721 -0.33159 -0.32602 -0.31855 -0.27523 -0.26148 -0.25713 -0.25308 -0.23974 -0.02654 -0.01522 -0.00720 0.00665 0.01201 0.01755 0.02038 0.02633 0.03273 0.03401 0.03907 0.04258 0.04365 0.05339 0.05615 0.05930 0.06222 0.06451 0.06596 0.07161 0.07770 0.07911 0.08549 0.08685 0.08865 0.09517 0.09686 0.09985 0.10397 0.10956 0.11117 0.11412 0.11810 0.12084 0.12464 0.12676 0.13377 0.13959 0.14011 0.14444 0.14488 0.15151 0.15464 0.15953 0.16324 0.16448 0.16968 0.17237 0.17671 0.17763 0.17948 0.17985 0.18623 0.18780 0.19156 0.19495 0.19706 0.19922 0.20205 0.20406 0.20749 0.20963 0.21243 0.21311 0.21920 0.22029 0.22454 0.22572 0.23104 0.23251 0.23483 0.23535 0.23928 0.24193 0.24517 0.24627 0.25102 0.25480 0.25550 0.26265 0.26490 0.26724 0.26974 0.27668 0.27872 0.27980 0.28603 0.28865 0.28945 0.29453 0.29861 0.30203 0.30601 0.30881 0.31717 0.32023 0.32363 0.33026 0.33066 0.33605 0.33968 0.34273 0.34678 0.34923 0.35521 0.35970 0.36775 0.37122 0.38194 0.39522 0.39754 0.40647 0.41353 0.41575 0.42492 0.43359 0.43813 0.44489 0.44500 0.45728 0.47181 0.47332 0.48855 0.49527 0.51511 0.51558 0.52827 0.53441 0.54078 0.54092 0.54909 0.56012 0.56070 0.57302 0.57873 0.58125 0.58799 0.59227 0.59863 0.60199 0.60661 0.60943 0.61788 0.62534 0.63158 0.63949 0.64419 0.65650 0.65870 0.66840 0.67240 0.67759 0.67960 0.68667 0.69471 0.69818 0.70174 0.70630 0.71038 0.71228 0.71413 0.71964 0.72154 0.73209 0.73333 0.73744 0.73846 0.74416 0.75010 0.75744 0.76195 0.76658 0.77280 0.77924 0.78464 0.79030 0.80010 0.80132 0.81162 0.81966 0.82134 0.83374 0.83670 0.84611 0.85176 0.85967 0.87101 0.87473 0.88399 0.88606 0.89195 0.90495 0.90759 0.93688 0.94305 0.95076 0.97069 0.98152 0.98676 1.00781 1.01073 1.02424 1.03364 1.03571 1.04046 1.04962 1.05677 1.07730 1.08657 1.10091 1.10830 1.11134 1.12099 1.12964 1.14045 1.14857 1.15923 1.16334 1.17644 1.21224 1.22732 1.24691 1.27272 1.28527 1.30213 1.30810 1.31820 1.33155 1.33683 1.37574 1.38610 1.40438 1.40674 1.43492 1.44182 1.44831 1.46618 1.48119 1.48707 1.49278 1.50171 1.50806 1.52286 1.53005 1.54009 1.54633 1.54917 1.55466 1.56498 1.56973 1.57240 1.57679 1.58693 1.59647 1.60233 1.60688 1.61284 1.62440 1.62965 1.63748 1.64328 1.64956 1.65115 1.66091 1.66457 1.66812 1.67588 1.68188 1.69383 1.69434 1.70589 1.72480 1.73616 1.74050 1.75328 1.76826 1.77009 1.78087 1.78884 1.79092 1.79698 1.80431 1.80857 1.82006 1.82551 1.83932 1.84659 1.85078 1.86007 1.87005 1.87710 1.89591 1.90660 1.91369 1.91524 1.92259 1.93388 1.94219 1.95233 1.95524 1.96065 1.97069 1.98078 2.00427 2.01297 2.01508 2.04479 2.05316 2.06067 2.08257 2.08947 2.09453 2.10728 2.11424 2.12555 2.13254 2.15416 2.18834 2.19401 2.20614 2.21101 2.22347 2.23542 2.24657 2.26400 2.29958 2.31482 2.32530 2.33631 2.35152 2.37342 2.38158 2.38484 2.39196 2.42085 2.42397 2.43064 2.43912 2.45686 2.46622 2.48520 2.49300 2.51488 2.52027 2.52135 2.52404 2.53472 2.54392 2.55946 2.56710 2.57613 2.59090 2.59696 2.60717 2.61951 2.63239 2.64217 2.64701 2.65500 2.66043 2.66913 2.68439 2.69836 2.71093 2.71633 2.72311 2.73280 2.73453 2.74186 2.74651 2.76119 2.77613 2.78108 2.79026 2.79604 2.79736 2.80573 2.81849 2.83779 2.84174 2.85701 2.86525 2.86987 2.89242 2.89820 2.91457 2.92910 2.93342 2.94032 2.95323 2.95824 2.96242 2.97644 2.99935 3.00434 3.02122 3.03354 3.06310 3.09827 3.11532 3.15594 3.17626 3.18544 3.19853 3.24979 3.28331 3.30726 3.33776 3.34883 3.37681 3.40101 3.46912 3.49805 3.51706 3.52251 3.55254 3.63030 3.66145 3.69105 3.70863 3.79091 3.79771 3.81222 3.81701 3.82227 3.82994 3.83693 3.85778 3.86324 3.88209 3.98979 3.99568 4.01975 4.03851 4.06485 4.15466 4.15891 4.17613 4.25851 4.29638 4.31042 4.36012 4.84645 4.86933 4.90807 5.13961 5.27015 5.78378 8.00826 17.38826 17.52695 17.55906 23.64299 23.80262 23.86121 23.87465 23.88398 23.91292 23.96735 23.97337 23.98622 23.99925 24.01393 24.01733 24.07685 24.09949 24.19417 35.55781 50.01965 189.19288 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 S O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.255998 -0.396133 0.379973 -0.437037 0.564250 -0.636041 -0.735220 -0.653456 -0.220632 -0.239905 -0.547032 -0.737339 1.277743 -0.880356 -0.270234 -0.263403 -0.244732 -0.170431 0.184769 0.158515 0.183336 0.169650 0.165906 0.151115 0.160412 0.151794 0.166677 0.152990 0.167231 0.198722 0.198577 0.159072 0.163848 0.153804 0.235950 0.227187 0.161040 0.156833 0.163055 0.162028 0.161476 -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 S O N C C C C C C C C C C C C C C C 0.255998 -0.396133 0.379973 -0.252268 0.722765 -0.117149 -0.271900 -0.166559 0.176667 -0.239905 -0.070308 -0.274202 1.277743 -0.719316 -0.113401 -0.100347 -0.082704 -0.008955 0.00000 8.59793002e-01 3.12169721e-01 1.63709989e+00 2.91951563e+02 -1.03253182e+01 3.17429362e+02 -1.85168866e+00 -8.96286036e+00 2.98539167e+02 -3.3046 -0.0016 0.0010 0.0017 2.5788 9.1688 17.3244 30.5452 44.1104 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.0929 30.5195 44.0072 53.7255 63.9023 97.5741 121.6343 131.8425 135.1403 155.2283 197.8385 212.1140 226.3143 231.9289 252.7246 267.9044 294.3620 311.6573 344.0037 352.8924 354.9086 408.4881 412.9971 420.8315 446.6432 480.0636 485.9807 522.6933 569.9007 581.9230 631.8066 672.3403 675.3702 683.8586 707.3657 774.3274 778.9382 805.3437 816.4139 854.0706 859.2975 888.4534 925.6790 936.2029 942.6329 960.2173 972.4557 990.5500 998.0189 1008.7012 1014.4626 1046.9985 1052.5363 1085.2274 1098.3106 1104.0858 1122.8201 1144.7051 1175.7119 1179.6607 1184.2515 1195.7242 1198.7846 1207.6455 1219.8425 1269.6459 1280.1010 1318.9729 1337.0375 1346.1867 1355.4166 1356.8534 1378.8358 1397.9816 1402.1674 1410.4646 1411.2904 1417.1475 1430.7637 1453.5933 1473.9848 1475.3898 1477.5672 1479.3043 1482.7361 1485.1621 1488.2253 1493.3521 1503.1612 1511.0515 1519.9285 1609.5562 1618.2890 1637.6229 3010.3295 3017.3378 3025.8151 3033.5703 3037.8176 3072.1035 3072.7481 3077.4044 3087.4588 3093.5186 3094.9208 3095.4460 3097.8145 3107.1725 3111.6411 3118.3621 3127.2615 3136.0763 3162.0982 3167.9744 3176.4791 3183.8721 3192.0688 3.8937 4.5119 3.1345 3.1366 3.7504 4.9224 2.6948 5.4178 4.1602 4.0094 1.1995 1.7014 1.8674 1.3736 1.2209 2.5563 2.4508 3.8913 2.2527 2.2673 2.0719 2.5278 2.8284 2.4472 4.8360 3.6221 3.8082 4.4466 4.5033 3.3104 6.2976 8.0290 4.5881 4.0370 1.6892 2.0632 2.2324 1.2965 4.3697 1.2587 2.5971 1.6921 2.1451 1.4898 1.1645 1.9827 1.4362 1.3840 1.3212 1.3154 5.8820 2.2175 2.0677 2.3843 1.5798 1.8437 1.9504 2.3113 1.1089 1.1485 1.8059 2.0388 1.1407 3.2901 2.6922 1.5774 1.6251 1.3560 4.8225 1.3419 1.2892 1.2715 1.3650 1.2428 1.2860 1.2472 1.2344 1.2414 1.5466 1.1495 1.0482 1.0413 2.0385 1.0494 1.0588 1.0524 1.0594 1.0473 1.0492 1.1136 2.2245 9.0755 5.5713 5.6266 1.0814 1.0391 1.0359 1.0359 1.0376 1.0625 1.0663 1.1002 1.1014 1.0969 1.1017 1.1017 1.0989 1.0973 1.0951 1.0983 1.1025 1.1042 1.0866 1.0879 1.0917 1.0945 1.0983 0.0007 0.0025 0.0036 0.0053 0.0090 0.0276 0.0235 0.0555 0.0448 0.0569 0.0277 0.0451 0.0564 0.0435 0.0459 0.1081 0.1251 0.2227 0.1571 0.1664 0.1538 0.2485 0.2842 0.2554 0.5684 0.4918 0.5299 0.7158 0.8617 0.6605 1.4811 2.1384 1.2330 1.1123 0.4980 0.7288 0.7980 0.4954 1.7160 0.5409 1.1299 0.7870 1.0830 0.7694 0.6097 1.0771 0.8002 0.8001 0.7754 0.7886 3.5665 1.4322 1.3496 1.6545 1.1228 1.3242 1.4487 1.7844 0.9031 0.9417 1.4922 1.7175 0.9658 2.8271 2.3603 1.4981 1.5690 1.3899 5.0793 1.4328 1.3954 1.3792 1.5290 1.4311 1.4897 1.4619 1.4486 1.4689 1.8654 1.4310 1.3417 1.3355 2.6222 1.3531 1.3715 1.3677 1.3825 1.3761 1.3968 1.4981 3.0278 13.8527 8.5964 8.8904 5.7739 5.5741 5.5878 5.6168 5.6418 5.9081 5.9318 6.1390 6.1861 6.1848 6.2176 6.2194 6.2134 6.2419 6.2473 6.2923 6.3528 6.3985 6.4016 6.4329 6.4899 6.5369 6.5937 0.0318 2.0105 0.6431 0.6176 0.2015 8.4179 0.2152 1.3480 1.6427 3.7663 0.7227 2.1635 0.8631 1.3981 0.4398 13.7877 4.3467 2.8757 1.8850 2.4932 6.7909 7.7200 0.3243 1.8922 4.1530 13.5717 3.4044 21.3299 19.7611 3.0838 2.7157 19.7761 66.3549 45.9232 96.9867 29.6636 6.2719 30.9983 3.4494 0.3710 47.5730 8.0160 4.3288 3.2704 5.3921 10.8954 1.8455 0.2171 14.9200 0.1456 0.2688 11.9970 23.5372 49.1270 17.1631 28.7379 214.0961 12.2910 0.0442 3.0388 7.6226 13.2028 0.6234 108.6837 1.8204 108.3940 109.7802 10.5959 1.2114 2.6021 5.2784 77.7683 10.4327 6.4385 35.6075 3.2644 38.9977 8.0043 145.5759 18.8842 2.5186 9.2921 14.4645 16.9491 5.1542 10.8237 1.9519 15.7168 16.4088 25.8121 19.5012 1007.8928 1.3818 5.8292 33.5522 55.2686 46.9875 21.5979 32.6323 10.6598 13.1888 42.9126 94.2414 28.6732 24.6780 40.5536 59.9797 19.9183 60.6836 62.1571 42.7073 5.8207 3.8532 0.6825 20.6872 39.7765 13.0982 0.00 -0.04 -0.00 -0.04 -0.00 0.02 -0.01 -0.02 0.00 -0.05 0.01 0.03 -0.06 -0.02 0.07 -0.04 0.05 -0.00 -0.11 0.01 0.09 -0.06 -0.07 0.11 0.02 -0.05 -0.02 -0.02 -0.02 0.01 0.04 -0.03 -0.07 -0.01 -0.02 0.03 0.03 0.01 -0.00 0.19 0.12 0.04 -0.09 -0.06 -0.08 0.22 0.15 -0.01 -0.07 -0.03 -0.13 0.09 0.08 -0.09 -0.06 0.04 0.04 -0.03 -0.04 0.06 -0.02 0.02 -0.01 -0.03 0.07 -0.03 -0.06 0.07 0.01 -0.11 0.04 0.05 -0.15 0.03 0.10 -0.12 -0.01 0.12 -0.02 -0.09 0.11 -0.07 -0.09 0.14 -0.09 -0.06 0.13 0.02 -0.06 -0.01 0.03 -0.08 -0.01 0.02 -0.00 -0.08 0.06 -0.06 -0.09 0.04 -0.03 -0.09 -0.02 -0.00 0.09 -0.05 -0.07 0.03 0.29 0.18 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AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;3;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4694,2.2587,.3989;.3475,.2231,1.8942;1.6665,.621,.0659;2.5041,-.5814,.3378;2.1361,-1.7385,-.6282;3.9906,-.2169,.3222;2.8664,-3.0282,-.2266;.6223,-1.9872,-.6777;1.9005,1.3516,-1.1949;.6152,.8641,.8751;2.6485,2.672,-1.0184;-2.0504,1.6269,1.1205;-2.5471,.3783,.4403;-2.9607,.4085,-.8981;-2.5777,-.8386,1.1277;-3.3844,-.754,-1.5366;-3.0022,-2.0054,.49;-3.4013,-1.968,-.8448;2.2419,-.8983,1.3463;2.4726,-1.4601,-1.6342;4.3413,.0331,-.6826;4.1831,.6345,.9784;4.5845,-1.057,.6848;3.9518,-2.932,-.296;2.6147,-3.3106,.8018;2.5655,-3.8508,-.8815;.0688,-1.1103,-1.022;.3979,-2.8094,-1.3629;.2393,-2.2596,.31;2.4726,.6922,-1.8455;.9418,1.5169,-1.6886;3.6333,2.511,-.5756;2.7832,3.1452,-1.9952;2.0971,3.3675,-.3811;-2.7378,2.4631,.9752;-1.9081,1.4762,2.189;-2.9384,1.3468,-1.4426;-2.2549,-.8745,2.1617;-3.6996,-.7152,-2.5735;-3.0113,-2.9429,1.0349;-3.7245,-2.8747,-1.3437; Gaussian 16 15-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C15H23NOS)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.2315999999999 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;3;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4694,2.2587,.3989;.3475,.2231,1.8942;1.6665,.621,.0659;2.5041,-.5814,.3378;2.1361,-1.7385,-.6282;3.9906,-.2169,.3222;2.8664,-3.0282,-.2266;.6223,-1.9872,-.6777;1.9005,1.3516,-1.1949;.6152,.8641,.8751;2.6485,2.672,-1.0184;-2.0504,1.6269,1.1205;-2.5471,.3783,.4403;-2.9607,.4085,-.8981;-2.5777,-.8386,1.1277;-3.3844,-.754,-1.5366;-3.0022,-2.0054,.49;-3.4013,-1.968,-.8448;2.2419,-.8983,1.3463;2.4726,-1.4601,-1.6342;4.3413,.0331,-.6826;4.1831,.6345,.9784;4.5845,-1.057,.6848;3.9518,-2.932,-.296;2.6147,-3.3106,.8018;2.5655,-3.8508,-.8815;.0688,-1.1103,-1.022;.3979,-2.8094,-1.3629;.2393,-2.2596,.31;2.4726,.6922,-1.8455;.9417,1.5169,-1.6886;3.6333,2.511,-.5756;2.7832,3.1452,-1.9952;2.0971,3.3675,-.3811;-2.7378,2.4631,.9752;-1.9081,1.4762,2.189;-2.9384,1.3468,-1.4426;-2.2549,-.8745,2.1617;-3.6996,-.7152,-2.5735;-3.0113,-2.9429,1.0349;-3.7245,-2.8747,-1.3437; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/esprocar #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction esprocarb CONF26 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 560 A 542 A 542 846 560 72 72 1537.8183903031 41 41 41 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 -0.0483924285 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.654525 0.000000 2.712066 2.289293 0.000000 4.112385 2.778653 1.490348 0.000000 4.880708 3.661929 2.503872 1.551609 0.000000 5.101583 3.992139 2.483753 1.530571 2.580249 0.000000 6.282508 4.627487 3.852469 2.537036 1.535556 3.077050 0.000000 4.514199 3.402255 2.906136 2.559049 1.534916 3.934354 2.514635 0.000000 2.996571 3.636998 1.475866 2.539682 3.150492 3.021678 4.588409 3.612305 0.000000 1.829801 1.233272 1.348777 2.438451 3.368459 3.587102 4.629379 3.246656 2.484871 0.000000 3.449762 4.446848 2.519219 3.527636 4.457245 3.456014 5.759012 5.092049 1.527734 3.314806 0.000000 1.849136 2.884265 3.992462 5.121827 5.648978 6.366372 6.903589 4.841295 4.587622 2.783487 5.267489 0.000000 2.802566 3.242862 4.237181 5.142603 5.249279 6.565789 6.430759 4.109757 4.837587 3.228835 5.863688 1.506121 0.000000 3.363304 4.333002 4.731340 5.689606 5.537149 7.085250 6.798310 4.315729 4.960705 4.017350 6.049843 2.527384 1.401178 0.000000 3.816931 3.204870 4.612056 5.149275 5.110077 6.646623 6.022159 3.849458 5.499581 3.627337 6.651497 2.521265 1.397914 2.409501 0.000000 4.617309 5.162538 5.474529 6.182082 5.680738 7.624599 6.779466 4.279266 5.699161 4.942846 6.957120 3.808963 2.427199 1.392340 2.785029 0.000000 4.960420 4.261251 5.373526 5.689536 5.265354 7.219845 6.000010 3.807983 6.176157 4.633368 7.488882 3.807513 2.427250 2.784882 1.395818 2.412335 0.000000 5.292201 5.133811 5.763242 6.180246 5.546416 7.685605 6.386758 4.027114 6.265093 5.206843 7.626223 4.313965 2.808203 2.417575 2.417526 1.397396 1.393677 0.000000 4.267917 2.268597 2.068497 1.089220 2.148457 2.138028 2.720360 2.811623 3.411232 2.444155 4.301618 4.985111 5.038307 5.814782 4.824870 6.323532 5.427627 6.147399 0.000000 5.159309 4.449607 2.805517 2.159133 1.096709 2.770829 2.143707 2.148576 2.902785 3.892093 4.181415 6.129892 5.734159 5.792607 5.789616 5.900235 5.897719 5.948447 3.041777 0.000000 5.409809 4.756760 2.839069 2.189521 2.829250 1.093218 3.428560 4.232368 2.821116 4.123191 3.153087 6.829754 6.987877 7.314849 7.204840 7.812565 7.710910 7.998713 3.064593 2.574408 0.000000 4.961777 3.964812 2.676903 2.169706 3.521716 1.092046 4.074425 4.721758 3.232288 3.576693 3.239326 6.313573 6.756489 7.389557 6.920983 8.094438 7.670448 8.223124 2.500633 3.760181 1.773575 0.000000 6.051236 4.588434 3.422442 2.162053 2.860570 1.090852 2.769073 4.291909 4.066781 4.413809 4.533679 7.170431 7.278674 7.847479 7.179162 8.278268 7.648205 8.181827 2.439393 3.162327 1.765573 1.763147 0.000000 6.853728 5.267185 4.239944 2.832469 2.198110 2.784841 1.091910 3.482023 4.833795 5.187929 5.798702 7.669233 7.330503 7.700965 7.003141 7.752666 7.059408 7.436376 3.123634 2.479015 3.015474 3.794408 2.208531 0.000000 6.378938 4.338299 4.110676 2.770573 2.178398 3.419623 1.095723 2.812508 5.121829 4.629365 6.253400 6.800283 6.354733 6.914231 5.760035 6.927781 5.774993 6.380174 2.500914 3.062457 4.045359 4.249078 2.995343 1.770984 0.000000 6.940862 5.405615 4.658538 3.489863 2.170285 4.084672 1.093656 2.700145 5.254075 5.396197 6.524684 7.437717 6.765412 6.977169 6.289879 6.739527 6.023786 6.256964 3.712791 2.508073 4.275230 5.117939 3.786061 1.763186 1.768528 0.000000 3.695776 3.218626 2.594925 2.838958 2.196268 4.240968 3.483916 1.092573 3.073491 2.792099 4.578294 4.071041 3.346170 3.391142 3.420296 3.509459 3.538079 3.578881 3.221180 2.505121 4.435943 4.896266 4.827785 4.350161 3.827417 3.709924 0.000000 5.435210 4.450495 3.926570 3.506027 2.169739 4.740007 2.726246 1.093551 4.427183 4.306983 5.935399 5.642878 4.699552 4.674540 4.352135 4.308265 3.954793 3.925649 3.793664 2.489666 4.908477 5.627542 4.979032 3.712627 3.138645 2.452477 1.763909 0.000000 4.574369 2.947019 3.223967 2.818932 2.179353 4.271361 2.789295 1.093842 4.250297 3.196523 5.647013 4.583071 3.839197 4.338036 3.259349 4.336895 3.256473 3.830548 2.633809 3.067039 4.802927 4.937142 4.524012 3.821275 2.643645 3.059866 1.767511 1.768065 0.000000 4.018335 4.326824 2.075624 2.527747 2.739185 2.798143 4.076393 3.459221 1.088818 3.298670 2.152840 5.488949 5.524580 5.522588 6.057106 6.040828 6.534916 6.525403 3.573576 2.162606 2.297563 3.302022 3.731210 4.209933 4.801067 4.644992 3.115401 4.098550 4.283293 0.000000 2.626709 3.855319 2.099119 3.309082 3.626089 4.042892 5.147774 3.660913 1.090980 2.665645 2.167124 4.105638 4.242748 4.133105 5.085894 4.888313 5.719073 5.631921 4.090757 3.347963 3.843283 4.289260 5.052482 5.549107 5.683787 5.665651 2.847595 4.372468 4.330092 1.745945 0.000000 4.224414 4.704370 2.802149 3.416468 4.505869 2.894027 5.602931 5.413893 2.174940 3.731732 1.091688 5.996910 6.616492 6.928583 7.259301 7.799486 8.097136 8.343839 4.153728 4.270566 2.579287 2.497702 3.901846 5.459496 6.068430 6.458011 5.100917 6.276477 5.921312 2.503605 3.077587 0.000000 4.134890 5.440442 3.444794 4.405416 5.112486 4.258131 6.422238 5.722410 2.153236 4.259377 1.093743 5.947810 6.480704 6.456415 7.373047 7.311159 8.134837 8.106532 5.273365 4.629812 3.719603 4.135851 5.299556 6.417532 7.037619 7.087341 5.140483 6.445616 6.402851 2.477106 2.477138 1.772007 0.000000 2.902609 4.257393 2.815824 4.034395 5.112173 4.114374 6.443677 5.562005 2.182864 3.168817 1.092688 4.741997 5.583835 5.882581 6.466975 6.954817 7.458592 7.675653 4.604586 5.001751 4.030586 3.697113 5.186495 6.567442 6.801788 7.250764 4.957454 6.481178 5.966021 3.072983 2.543541 1.769538 1.767946 0.000000 2.349372 3.921835 4.859893 6.095341 6.631702 7.271888 7.937602 5.816084 5.240089 3.716158 5.747203 1.092153 2.160752 2.789275 3.309056 4.132378 4.502511 4.835970 6.019454 7.024873 7.665985 7.158370 8.129668 8.687599 7.874950 8.452058 4.963338 6.564930 5.622216 6.183950 4.640112 6.557329 6.306382 5.102389 0.000000 2.426165 2.597075 4.244647 5.208520 5.884449 6.414542 6.994321 5.159023 5.096214 2.910017 5.699069 1.088381 2.161353 3.431851 2.633049 4.586157 4.025561 4.826539 4.854979 6.513777 7.027367 6.267092 7.129777 7.742519 6.730068 7.603808 4.572546 6.024918 4.700856 6.006863 4.812389 6.278615 6.503930 5.120950 1.770710 0.000000 3.212283 4.815963 4.899791 6.042266 5.994430 7.319227 7.369883 4.937487 4.845254 4.270050 5.757587 2.726952 2.153233 1.085026 3.392955 2.149611 3.869889 3.399868 6.297120 6.098733 7.436285 7.555407 8.179128 8.191371 7.587207 7.590966 3.906084 5.330234 5.116219 5.465384 3.891705 6.730140 6.023024 5.528768 2.670581 3.777058 0.000000 4.013966 2.836965 4.691071 5.104973 5.273600 6.543845 6.047282 4.192633 5.786990 3.593788 6.836156 2.717159 2.148950 3.392141 1.083844 3.868842 2.152232 3.398383 4.570113 6.091045 7.240406 6.717449 6.999364 6.985477 5.612196 6.430821 3.948486 4.817022 3.401202 6.392270 5.546360 7.322912 7.669393 6.587891 3.574954 2.376297 4.288599 0.000000 5.302212 6.100744 6.127551 6.854156 6.235905 8.232393 7.346431 4.887770 6.126427 5.744987 7.361351 4.674490 3.406919 2.148441 3.869445 1.084427 3.396463 2.155641 7.120332 6.287510 8.294091 8.750650 8.908356 8.285255 7.615699 7.207356 4.094356 4.758227 5.120054 6.372345 5.225636 8.256594 7.567266 7.421435 4.860031 5.540093 2.471885 4.953260 0.000000 5.824234 4.695007 5.960047 6.040111 5.541902 7.547562 6.012191 4.129113 6.894966 5.260240 8.232601 4.670478 3.405719 3.869209 2.150472 3.397534 1.084353 2.153092 5.645626 6.276650 8.115907 8.034923 7.834228 7.089245 5.642876 5.966440 4.132296 4.170165 3.399884 7.182190 6.552394 8.745837 8.934326 8.241506 5.413157 4.698610 4.954209 2.473858 4.296135 0.000000 6.323307 6.054884 6.578009 6.847120 6.012493 8.328413 6.686713 4.486214 7.037381 6.142909 8.454981 5.398101 3.892433 3.400228 3.401306 2.156475 2.154074 1.084247 6.836689 6.363161 8.599466 8.957509 8.744051 7.747771 6.706676 6.382107 4.195902 4.123025 4.338860 7.167908 6.417094 9.150609 8.888962 8.589764 5.902780 5.891488 4.295172 4.295222 2.485198 2.484231 0.000000 C15H23NOS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.2315999999999 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;3;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4044,-2.3328,-.154;.249,-.4091,-1.8625;1.6299,-.5428,-.0415;2.3834,.6757,-.4524;1.9636,1.898,.4061;3.89,.406,-.4427;2.6016,3.1838,-.1394;.4385,2.0574,.4732;1.9371,-1.1295,1.2774;.5789,-.9285,-.7937;2.7634,-2.4126,1.2096;-2.0376,-1.8733,-.8894;-2.5977,-.5962,-.3206;-2.9795,-.5191,1.0254;-2.7204,.5425,-1.1221;-3.4623,.6728,1.5592;-3.2043,1.7386,-.5896;-3.5712,1.8091,.7531;2.0797,.8746,-1.4793;2.3388,1.7416,1.4247;4.2776,.2785,.5715;4.1219,-.4928,-1.018;4.4213,1.2408,-.9018;3.6922,3.1615,-.0911;2.3103,3.3472,-1.183;2.2634,4.0473,.4404;-.0507,1.1868,.9165;.1772,2.9282,1.081;.0177,2.2069,-.5254;2.4801,-.3751,1.8446;1.0017,-1.3033,1.8114;3.7262,-2.2364,.7261;2.949,-2.7777,2.2238;2.2437,-3.2002,.6587;-2.6672,-2.7314,-.6444;-1.9283,-1.8207,-1.971;-2.8859,-1.3957,1.6578;-2.423,.4956,-2.1633;-3.7518,.7177,2.6032;-3.2847,2.6152,-1.2227;-3.9405,2.7393,1.1702; 0.5165765 0.2916372 0.2252106 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= 542 RedAO= T EigKep= 1.96D-06 NBF= 542 NBsUse= 542 1.00D-06 EigRej= -1.00D+00 NBFU= 542 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= 559 559 559 559 559 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1113.91802994148 -1113.91802994147 0.000000000007 -1113.91802994 2 1.110001071927e+03 -5.686144500927e+03 1.924444473570e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246085671 LenY= 4245771511 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. PT1178.500S 2022-11-15T18:10:06.000 -88.85364 -19.10526 -14.35064 -10.29954 -10.20537 -10.20400 -10.20226 -10.18709 -10.17469 -10.17400 -10.17384 -10.17341 -10.17309 -10.16975 -10.15642 -10.15360 -10.14990 -10.14660 -7.94020 -5.90392 -5.90016 -5.89430 -1.05487 -0.94608 -0.86429 -0.81154 -0.79873 -0.75720 -0.74890 -0.74771 -0.73111 -0.67922 -0.66769 -0.64222 -0.62838 -0.60828 -0.58769 -0.56571 -0.53588 -0.51483 -0.49476 -0.48860 -0.46835 -0.46517 -0.45552 -0.44526 -0.43775 -0.43245 -0.42321 -0.41944 -0.41401 -0.40719 -0.40548 -0.39610 -0.38324 -0.38175 -0.37863 -0.37204 -0.36350 -0.35809 -0.35421 -0.34647 -0.34487 -0.33721 -0.33159 -0.32602 -0.31855 -0.27523 -0.26148 -0.25713 -0.25308 -0.23974 -0.02654 -0.01522 -0.00720 0.00665 0.01201 0.01755 0.02038 0.02633 0.03273 0.03401 0.03907 0.04258 0.04365 0.05339 0.05615 0.05930 0.06222 0.06451 0.06596 0.07161 0.07770 0.07911 0.08549 0.08685 0.08865 0.09517 0.09686 0.09985 0.10397 0.10956 0.11117 0.11412 0.11810 0.12084 0.12464 0.12676 0.13377 0.13959 0.14011 0.14444 0.14488 0.15151 0.15464 0.15953 0.16324 0.16448 0.16968 0.17237 0.17671 0.17763 0.17948 0.17985 0.18623 0.18780 0.19156 0.19495 0.19706 0.19922 0.20205 0.20406 0.20749 0.20963 0.21243 0.21311 0.21920 0.22029 0.22454 0.22572 0.23104 0.23251 0.23483 0.23535 0.23928 0.24193 0.24517 0.24627 0.25102 0.25480 0.25550 0.26265 0.26490 0.26724 0.26974 0.27668 0.27872 0.27980 0.28603 0.28865 0.28945 0.29453 0.29861 0.30203 0.30601 0.30881 0.31717 0.32023 0.32363 0.33026 0.33066 0.33605 0.33968 0.34273 0.34678 0.34923 0.35521 0.35970 0.36775 0.37122 0.38194 0.39522 0.39754 0.40647 0.41353 0.41575 0.42492 0.43359 0.43813 0.44489 0.44500 0.45728 0.47181 0.47332 0.48855 0.49527 0.51511 0.51558 0.52827 0.53441 0.54078 0.54092 0.54909 0.56012 0.56070 0.57302 0.57873 0.58125 0.58799 0.59227 0.59863 0.60199 0.60661 0.60943 0.61788 0.62534 0.63158 0.63949 0.64419 0.65650 0.65870 0.66840 0.67240 0.67759 0.67960 0.68667 0.69471 0.69818 0.70174 0.70630 0.71038 0.71228 0.71413 0.71964 0.72154 0.73209 0.73333 0.73744 0.73846 0.74416 0.75010 0.75744 0.76195 0.76658 0.77280 0.77924 0.78464 0.79030 0.80010 0.80132 0.81162 0.81966 0.82134 0.83374 0.83670 0.84611 0.85176 0.85967 0.87101 0.87473 0.88399 0.88606 0.89195 0.90495 0.90759 0.93688 0.94305 0.95076 0.97069 0.98152 0.98676 1.00781 1.01073 1.02424 1.03364 1.03571 1.04046 1.04962 1.05677 1.07730 1.08657 1.10091 1.10830 1.11134 1.12099 1.12964 1.14045 1.14857 1.15923 1.16334 1.17644 1.21224 1.22732 1.24691 1.27272 1.28527 1.30213 1.30810 1.31820 1.33155 1.33683 1.37574 1.38610 1.40438 1.40674 1.43492 1.44182 1.44831 1.46618 1.48119 1.48707 1.49278 1.50171 1.50806 1.52286 1.53005 1.54009 1.54633 1.54917 1.55466 1.56498 1.56973 1.57240 1.57679 1.58693 1.59647 1.60233 1.60688 1.61284 1.62440 1.62965 1.63748 1.64328 1.64956 1.65115 1.66091 1.66457 1.66812 1.67588 1.68188 1.69383 1.69434 1.70589 1.72480 1.73616 1.74050 1.75328 1.76826 1.77009 1.78087 1.78884 1.79092 1.79698 1.80431 1.80857 1.82006 1.82551 1.83932 1.84658 1.85078 1.86007 1.87005 1.87710 1.89591 1.90660 1.91369 1.91524 1.92259 1.93388 1.94219 1.95233 1.95524 1.96065 1.97069 1.98078 2.00427 2.01297 2.01508 2.04479 2.05316 2.06067 2.08257 2.08947 2.09453 2.10728 2.11424 2.12555 2.13254 2.15416 2.18834 2.19401 2.20614 2.21101 2.22347 2.23542 2.24657 2.26400 2.29958 2.31482 2.32530 2.33631 2.35152 2.37342 2.38158 2.38484 2.39196 2.42085 2.42397 2.43064 2.43912 2.45686 2.46622 2.48520 2.49300 2.51488 2.52027 2.52135 2.52404 2.53472 2.54392 2.55946 2.56710 2.57613 2.59090 2.59696 2.60717 2.61951 2.63239 2.64217 2.64701 2.65500 2.66043 2.66913 2.68439 2.69836 2.71093 2.71633 2.72311 2.73280 2.73453 2.74186 2.74651 2.76119 2.77613 2.78108 2.79026 2.79604 2.79736 2.80573 2.81849 2.83779 2.84174 2.85701 2.86525 2.86987 2.89242 2.89820 2.91457 2.92910 2.93342 2.94032 2.95323 2.95824 2.96242 2.97644 2.99935 3.00434 3.02122 3.03354 3.06310 3.09827 3.11532 3.15594 3.17626 3.18544 3.19853 3.24979 3.28331 3.30726 3.33776 3.34883 3.37681 3.40101 3.46912 3.49805 3.51706 3.52251 3.55254 3.63030 3.66145 3.69105 3.70863 3.79091 3.79771 3.81222 3.81701 3.82227 3.82994 3.83693 3.85778 3.86324 3.88209 3.98979 3.99568 4.01975 4.03851 4.06484 4.15466 4.15891 4.17613 4.25851 4.29638 4.31042 4.36012 4.84645 4.86933 4.90807 5.13961 5.27015 5.78378 8.00826 17.38826 17.52695 17.55906 23.64299 23.80262 23.86121 23.87465 23.88398 23.91292 23.96735 23.97337 23.98622 23.99925 24.01393 24.01733 24.07685 24.09949 24.19417 35.55781 50.01965 189.19288 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 S O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.255998 -0.396132 0.379973 -0.437037 0.564250 -0.636041 -0.735220 -0.653456 -0.220632 -0.239905 -0.547032 -0.737338 1.277743 -0.880356 -0.270234 -0.263402 -0.244732 -0.170431 0.184769 0.158515 0.183336 0.169650 0.165906 0.151115 0.160412 0.151794 0.166677 0.152990 0.167231 0.198722 0.198577 0.159072 0.163848 0.153804 0.235950 0.227187 0.161040 0.156833 0.163055 0.162028 0.161476 -0.00000 2.1854 0.7935 4.1611 4.7666 -108.7412 -114.9872 -119.9537 1.6745 2.4859 -2.2145 5.8195 -0.4265 -5.3930 1.6745 2.4859 -2.2145 63.7582 9.4997 19.5053 -16.2831 -1.2035 11.9194 -6.4522 1.7622 1.6126 -7.1377 -4483.6850 -2260.7059 -794.1990 2.9775 -33.3134 -11.5824 2.1350 3.4957 -13.2978 -1014.3793 -796.2860 -493.0943 7.1900 9.2532 -10.9131 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ14 APULGAR 2022-11-15T00:00:00.000 0 Wavefunction esprocarb CONF26water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1113.9180299 RMSD=7.080e-09 Dipole=0.8314251,-0.0959712,-1.6781858 Quadrupole=4.3577317,-0.1490259,-4.2087058,-0.8034361,-2.0648836,-1.3612878 PG=C01 [X(C15H23N1O1S1)] 0 -0.469412746 2.2586747604 0.398941284 0 0.3474608861 0.2231123294 1.8941687746 0 1.6665304172 0.6209575142 0.0658803257 0 2.5041375792 -0.5813891458 0.3377507565 0 2.1361097745 -1.7385090161 -0.6282309152 0 3.9905988263 -0.2169177704 0.3221979226 0 2.8664032204 -3.0281918126 -0.226583106 0 0.6222751852 -1.9871512318 -0.6777085934 0 1.9004773116 1.3516305252 -1.1948992681 0 0.6152393311 0.8640615877 0.8751305811 0 2.6484858215 2.6719676073 -1.0183640875 0 -2.0504068702 1.6269044871 1.1204880188 0 -2.5470900915 0.3782705204 0.4403271589 0 -2.9606987285 0.4085231237 -0.8980724657 0 -2.577680994 -0.8385992577 1.1276817811 0 -3.3844253451 -0.7539538894 -1.5365981235 0 -3.002203725 -2.0054129683 0.4900037928 0 -3.4013256748 -1.9679604123 -0.8447752276 0 2.2418633442 -0.898319513 1.3462980172 0 2.4725876592 -1.4601014182 -1.6342343453 0 4.3413328332 0.0331268166 -0.6825845885 0 4.1830639163 0.634506992 0.9783975707 0 4.5844748237 -1.0570425816 0.684771389 0 3.9518491612 -2.9319959379 -0.2960165146 0 2.6147229237 -3.3105881039 0.8017742723 0 2.5655269532 -3.8507541879 -0.8815238314 0 0.0687545813 -1.1103267303 -1.0219618148 0 0.3979239345 -2.8093867029 -1.3628713909 0 0.2393435152 -2.2595782282 0.3100349147 0 2.4726161732 0.6921601497 -1.8454995109 0 0.9417502237 1.516882472 -1.6886322471 0 3.6332976771 2.511021869 -0.5756176262 0 2.7832062227 3.145153763 -1.9952054626 0 2.0971361953 3.3675360782 -0.3810528538 0 -2.7378202295 2.4630618568 0.9752263944 0 -1.9081206602 1.4762093208 2.1889533753 0 -2.9384404972 1.3467794279 -1.4425552335 0 -2.2548547702 -0.8744972872 2.161709472 0 -3.6995858707 -0.7152212321 -2.5734953718 0 -3.0113290429 -2.9428517429 1.0349309761 0 -3.7245392808 -2.8746881853 -1.3437428111 Gaussian 16 15-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C15H23NOS)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.2315999999999 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/esprocar #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum esprocarb CONF26 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 560 A 542 A 542 846 560 72 72 1537.8183903031 41 41 41 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 -0.0483924285 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.654525 0.000000 2.712066 2.289293 0.000000 4.112385 2.778653 1.490348 0.000000 4.880708 3.661929 2.503872 1.551609 0.000000 5.101583 3.992139 2.483753 1.530571 2.580249 0.000000 6.282508 4.627487 3.852469 2.537036 1.535556 3.077050 0.000000 4.514199 3.402255 2.906136 2.559049 1.534916 3.934354 2.514635 0.000000 2.996571 3.636998 1.475866 2.539682 3.150492 3.021678 4.588409 3.612305 0.000000 1.829801 1.233272 1.348777 2.438451 3.368459 3.587102 4.629379 3.246656 2.484871 0.000000 3.449762 4.446848 2.519219 3.527636 4.457245 3.456014 5.759012 5.092049 1.527734 3.314806 0.000000 1.849136 2.884265 3.992462 5.121827 5.648978 6.366372 6.903589 4.841295 4.587622 2.783487 5.267489 0.000000 2.802566 3.242862 4.237181 5.142603 5.249279 6.565789 6.430759 4.109757 4.837587 3.228835 5.863688 1.506121 0.000000 3.363304 4.333002 4.731340 5.689606 5.537149 7.085250 6.798310 4.315729 4.960705 4.017350 6.049843 2.527384 1.401178 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6.006863 4.812389 6.278615 6.503930 5.120950 1.770710 0.000000 3.212283 4.815963 4.899791 6.042266 5.994430 7.319227 7.369883 4.937487 4.845254 4.270050 5.757587 2.726952 2.153233 1.085026 3.392955 2.149611 3.869889 3.399868 6.297120 6.098733 7.436285 7.555407 8.179128 8.191371 7.587207 7.590966 3.906084 5.330234 5.116219 5.465384 3.891705 6.730140 6.023024 5.528768 2.670581 3.777058 0.000000 4.013966 2.836965 4.691071 5.104973 5.273600 6.543845 6.047282 4.192633 5.786990 3.593788 6.836156 2.717159 2.148950 3.392141 1.083844 3.868842 2.152232 3.398383 4.570113 6.091045 7.240406 6.717449 6.999364 6.985477 5.612196 6.430821 3.948486 4.817022 3.401202 6.392270 5.546360 7.322912 7.669393 6.587891 3.574954 2.376297 4.288599 0.000000 5.302212 6.100744 6.127551 6.854156 6.235905 8.232393 7.346431 4.887770 6.126427 5.744987 7.361351 4.674490 3.406919 2.148441 3.869445 1.084427 3.396463 2.155641 7.120332 6.287510 8.294091 8.750650 8.908356 8.285255 7.615699 7.207356 4.094356 4.758227 5.120054 6.372345 5.225636 8.256594 7.567266 7.421435 4.860031 5.540093 2.471885 4.953260 0.000000 5.824234 4.695007 5.960047 6.040111 5.541902 7.547562 6.012191 4.129113 6.894966 5.260240 8.232601 4.670478 3.405719 3.869209 2.150472 3.397534 1.084353 2.153092 5.645626 6.276650 8.115907 8.034923 7.834228 7.089245 5.642876 5.966440 4.132296 4.170165 3.399884 7.182190 6.552394 8.745837 8.934326 8.241506 5.413157 4.698610 4.954209 2.473858 4.296135 0.000000 6.323307 6.054884 6.578009 6.847120 6.012493 8.328413 6.686713 4.486214 7.037381 6.142909 8.454981 5.398101 3.892433 3.400228 3.401306 2.156475 2.154074 1.084247 6.836689 6.363161 8.599466 8.957509 8.744051 7.747771 6.706676 6.382107 4.195902 4.123025 4.338860 7.167908 6.417094 9.150609 8.888962 8.589764 5.902780 5.891488 4.295172 4.295222 2.485198 2.484231 0.000000 C15H23NOS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.2315999999999 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;3;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4044,-2.3328,-.154;.249,-.4091,-1.8625;1.6299,-.5428,-.0415;2.3834,.6757,-.4524;1.9636,1.898,.4061;3.89,.406,-.4427;2.6016,3.1838,-.1394;.4385,2.0574,.4732;1.9371,-1.1295,1.2774;.5789,-.9285,-.7937;2.7634,-2.4126,1.2096;-2.0376,-1.8733,-.8894;-2.5977,-.5962,-.3206;-2.9795,-.5191,1.0254;-2.7204,.5425,-1.1221;-3.4623,.6728,1.5592;-3.2043,1.7386,-.5896;-3.5712,1.8091,.7531;2.0797,.8746,-1.4793;2.3388,1.7416,1.4247;4.2776,.2785,.5715;4.1219,-.4928,-1.018;4.4213,1.2408,-.9018;3.6922,3.1615,-.0911;2.3103,3.3472,-1.183;2.2634,4.0473,.4404;-.0507,1.1868,.9165;.1772,2.9282,1.081;.0177,2.2069,-.5254;2.4801,-.3751,1.8446;1.0017,-1.3033,1.8114;3.7262,-2.2364,.7261;2.949,-2.7777,2.2238;2.2437,-3.2002,.6587;-2.6672,-2.7314,-.6444;-1.9283,-1.8207,-1.971;-2.8859,-1.3957,1.6578;-2.423,.4956,-2.1633;-3.7518,.7177,2.6032;-3.2847,2.6152,-1.2227;-3.9405,2.7393,1.1702; 0.5165765 0.2916372 0.2252106 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= 542 RedAO= T EigKep= 1.96D-06 NBF= 542 NBsUse= 542 1.00D-06 EigRej= -1.00D+00 NBFU= 542 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= 559 559 559 559 559 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1113.91802994148 -1113.91802994144 0.000000000046 -1113.91802994 2 1.110001071927e+03 -5.686144500927e+03 1.924444473570e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246085671 LenY= 4245771511 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 4.9951 248.21 0.0357 0.000 70 73 -0.11405 71 73 0.16150 72 73 0.62979 72 75 0.17633 -1113.73446233 2 Singlet-A 5.1449 240.98 0.0018 0.000 69 73 -0.27827 69 74 -0.10670 70 73 -0.16410 70 74 0.20304 71 73 0.34664 72 73 -0.11381 72 74 0.44931 3 Singlet-A 5.4055 229.37 0.0218 0.000 69 75 0.18209 70 73 0.13438 71 73 0.15474 71 75 0.21268 72 73 -0.21670 72 75 0.53312 4 Singlet-A 5.5327 224.09 0.0602 0.000 69 73 0.30352 70 73 0.10553 71 73 0.50632 72 74 -0.20222 72 75 -0.28964 5 Singlet-A 5.6225 220.51 0.0199 0.000 69 73 0.34353 69 74 0.15468 70 74 -0.34787 71 74 0.16458 72 74 0.40560 6 Singlet-A 5.6980 217.59 0.0518 0.000 68 73 -0.16829 68 75 -0.25525 69 74 0.16881 69 75 -0.19995 70 73 0.43266 70 74 -0.10382 71 73 0.12928 71 75 -0.20816 72 74 0.15176 72 75 0.13870 7 Singlet-A 5.7488 215.67 0.0621 0.000 68 73 0.14565 68 75 0.21528 69 73 -0.13360 69 75 0.15145 70 73 0.36475 71 74 -0.32343 71 75 0.12223 72 73 0.10957 72 74 0.14309 72 75 -0.14375 72 76 0.13693 72 78 -0.11174 8 Singlet-A 5.9027 210.05 0.0997 0.000 68 73 0.10506 69 74 0.19122 70 73 0.10581 70 74 0.21361 70 75 0.10092 71 74 0.48478 71 75 -0.14463 72 76 0.23490 72 77 -0.12955 72 78 -0.12452 9 Singlet-A 5.9598 208.03 0.0313 0.000 68 73 -0.27230 69 73 -0.17431 69 74 0.23480 70 74 0.10691 70 75 -0.20156 71 74 0.20105 71 75 0.37499 72 75 -0.15829 72 76 -0.16839 72 77 0.10126 10 Singlet-A 5.9725 207.59 0.0219 0.000 68 73 -0.38676 70 75 -0.10287 72 76 0.49181 72 77 -0.12298 72 78 -0.11142 PT31151.200S 2022-11-15T18:31:50.000 -88.85364 -19.10526 -14.35064 -10.29954 -10.20537 -10.20400 -10.20226 -10.18709 -10.17469 -10.17400 -10.17384 -10.17341 -10.17309 -10.16975 -10.15642 -10.15360 -10.14990 -10.14660 -7.94020 -5.90392 -5.90016 -5.89430 -1.05487 -0.94608 -0.86429 -0.81154 -0.79873 -0.75720 -0.74890 -0.74771 -0.73111 -0.67922 -0.66769 -0.64222 -0.62838 -0.60828 -0.58769 -0.56571 -0.53588 -0.51483 -0.49476 -0.48860 -0.46835 -0.46517 -0.45552 -0.44526 -0.43775 -0.43245 -0.42321 -0.41944 -0.41401 -0.40719 -0.40548 -0.39610 -0.38324 -0.38175 -0.37863 -0.37204 -0.36350 -0.35809 -0.35421 -0.34647 -0.34487 -0.33721 -0.33159 -0.32602 -0.31855 -0.27523 -0.26148 -0.25713 -0.25308 -0.23974 -0.02654 -0.01522 -0.00720 0.00665 0.01201 0.01755 0.02038 0.02633 0.03273 0.03401 0.03907 0.04258 0.04365 0.05339 0.05615 0.05930 0.06222 0.06451 0.06596 0.07161 0.07770 0.07911 0.08549 0.08685 0.08865 0.09517 0.09686 0.09985 0.10397 0.10956 0.11117 0.11412 0.11810 0.12084 0.12464 0.12676 0.13377 0.13959 0.14011 0.14444 0.14488 0.15151 0.15464 0.15953 0.16324 0.16448 0.16968 0.17237 0.17671 0.17763 0.17948 0.17985 0.18623 0.18780 0.19156 0.19495 0.19706 0.19922 0.20205 0.20406 0.20749 0.20963 0.21243 0.21311 0.21920 0.22029 0.22454 0.22572 0.23104 0.23251 0.23483 0.23535 0.23928 0.24193 0.24517 0.24627 0.25102 0.25480 0.25550 0.26265 0.26490 0.26724 0.26974 0.27668 0.27872 0.27980 0.28603 0.28865 0.28945 0.29453 0.29861 0.30203 0.30601 0.30881 0.31717 0.32023 0.32363 0.33026 0.33066 0.33605 0.33968 0.34273 0.34678 0.34923 0.35521 0.35970 0.36775 0.37122 0.38194 0.39522 0.39754 0.40647 0.41353 0.41575 0.42492 0.43359 0.43813 0.44489 0.44500 0.45728 0.47181 0.47332 0.48855 0.49527 0.51511 0.51558 0.52827 0.53441 0.54078 0.54092 0.54909 0.56012 0.56070 0.57302 0.57873 0.58125 0.58799 0.59227 0.59863 0.60199 0.60661 0.60943 0.61788 0.62534 0.63158 0.63949 0.64419 0.65650 0.65870 0.66840 0.67240 0.67759 0.67960 0.68667 0.69471 0.69818 0.70174 0.70630 0.71038 0.71228 0.71413 0.71964 0.72154 0.73209 0.73333 0.73744 0.73846 0.74416 0.75010 0.75744 0.76195 0.76658 0.77280 0.77924 0.78464 0.79030 0.80010 0.80132 0.81162 0.81966 0.82134 0.83374 0.83670 0.84611 0.85176 0.85967 0.87101 0.87473 0.88399 0.88606 0.89195 0.90495 0.90759 0.93688 0.94305 0.95076 0.97069 0.98152 0.98676 1.00781 1.01073 1.02424 1.03364 1.03571 1.04046 1.04962 1.05677 1.07730 1.08657 1.10091 1.10830 1.11134 1.12099 1.12964 1.14045 1.14857 1.15923 1.16334 1.17644 1.21224 1.22732 1.24691 1.27272 1.28527 1.30213 1.30810 1.31820 1.33155 1.33683 1.37574 1.38610 1.40438 1.40674 1.43492 1.44182 1.44831 1.46618 1.48119 1.48707 1.49278 1.50171 1.50806 1.52286 1.53005 1.54009 1.54633 1.54917 1.55466 1.56498 1.56973 1.57240 1.57679 1.58693 1.59647 1.60233 1.60688 1.61284 1.62440 1.62965 1.63748 1.64328 1.64956 1.65115 1.66091 1.66457 1.66812 1.67588 1.68188 1.69383 1.69434 1.70589 1.72480 1.73616 1.74050 1.75328 1.76826 1.77009 1.78087 1.78884 1.79092 1.79698 1.80431 1.80857 1.82006 1.82551 1.83932 1.84658 1.85078 1.86007 1.87005 1.87710 1.89591 1.90660 1.91369 1.91524 1.92259 1.93388 1.94219 1.95233 1.95524 1.96065 1.97069 1.98078 2.00427 2.01297 2.01508 2.04479 2.05316 2.06067 2.08257 2.08947 2.09453 2.10728 2.11424 2.12555 2.13254 2.15416 2.18834 2.19401 2.20614 2.21101 2.22347 2.23542 2.24657 2.26400 2.29958 2.31482 2.32530 2.33631 2.35152 2.37342 2.38158 2.38484 2.39196 2.42085 2.42397 2.43064 2.43912 2.45686 2.46622 2.48520 2.49300 2.51488 2.52027 2.52135 2.52404 2.53472 2.54392 2.55946 2.56710 2.57613 2.59090 2.59696 2.60717 2.61951 2.63239 2.64217 2.64701 2.65500 2.66043 2.66913 2.68439 2.69836 2.71093 2.71633 2.72311 2.73280 2.73453 2.74186 2.74651 2.76119 2.77613 2.78108 2.79026 2.79604 2.79736 2.80573 2.81849 2.83779 2.84174 2.85701 2.86525 2.86987 2.89242 2.89820 2.91457 2.92910 2.93342 2.94032 2.95323 2.95824 2.96242 2.97644 2.99935 3.00434 3.02122 3.03354 3.06310 3.09827 3.11532 3.15594 3.17626 3.18544 3.19853 3.24979 3.28331 3.30726 3.33776 3.34883 3.37681 3.40101 3.46912 3.49805 3.51706 3.52251 3.55254 3.63030 3.66145 3.69105 3.70863 3.79091 3.79771 3.81222 3.81701 3.82227 3.82994 3.83693 3.85778 3.86324 3.88209 3.98979 3.99568 4.01975 4.03851 4.06484 4.15466 4.15891 4.17613 4.25851 4.29638 4.31042 4.36012 4.84645 4.86933 4.90807 5.13961 5.27015 5.78378 8.00826 17.38826 17.52695 17.55906 23.64299 23.80262 23.86121 23.87465 23.88398 23.91292 23.96735 23.97337 23.98622 23.99925 24.01393 24.01733 24.07685 24.09949 24.19417 35.55781 50.01965 189.19288 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 S O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.255998 -0.396132 0.379973 -0.437037 0.564250 -0.636041 -0.735220 -0.653456 -0.220632 -0.239905 -0.547032 -0.737338 1.277743 -0.880356 -0.270234 -0.263402 -0.244732 -0.170431 0.184769 0.158515 0.183336 0.169650 0.165906 0.151115 0.160412 0.151794 0.166677 0.152990 0.167231 0.198722 0.198577 0.159072 0.163848 0.153804 0.235950 0.227187 0.161040 0.156833 0.163055 0.162028 0.161476 -0.00000 2.1854 0.7935 4.1611 4.7666 -108.7412 -114.9872 -119.9537 1.6745 2.4859 -2.2145 5.8195 -0.4265 -5.3930 1.6745 2.4859 -2.2145 63.7582 9.4997 19.5053 -16.2831 -1.2035 11.9194 -6.4522 1.7622 1.6126 -7.1377 -4483.6850 -2260.7059 -794.1990 2.9775 -33.3134 -11.5824 2.1350 3.4957 -13.2978 -1014.3793 -796.2860 -493.0943 7.1900 9.2532 -10.9131 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ14 APULGAR 2022-11-15T00:00:00.000 0 Electronic spectrum esprocarb CONF26 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1113.9180299 RMSD=7.077e-09 PG=C01 [X(C15H23N1O1S1)] 0 -0.469412746 2.2586747604 0.398941284 0 0.3474608861 0.2231123294 1.8941687746 0 1.6665304172 0.6209575142 0.0658803257 0 2.5041375792 -0.5813891458 0.3377507565 0 2.1361097745 -1.7385090161 -0.6282309152 0 3.9905988263 -0.2169177704 0.3221979226 0 2.8664032204 -3.0281918126 -0.226583106 0 0.6222751852 -1.9871512318 -0.6777085934 0 1.9004773116 1.3516305252 -1.1948992681 0 0.6152393311 0.8640615877 0.8751305811 0 2.6484858215 2.6719676073 -1.0183640875 0 -2.0504068702 1.6269044871 1.1204880188 0 -2.5470900915 0.3782705204 0.4403271589 0 -2.9606987285 0.4085231237 -0.8980724657 0 -2.577680994 -0.8385992577 1.1276817811 0 -3.3844253451 -0.7539538894 -1.5365981235 0 -3.002203725 -2.0054129683 0.4900037928 0 -3.4013256748 -1.9679604123 -0.8447752276 0 2.2418633442 -0.898319513 1.3462980172 0 2.4725876592 -1.4601014182 -1.6342343453 0 4.3413328332 0.0331268166 -0.6825845885 0 4.1830639163 0.634506992 0.9783975707 0 4.5844748237 -1.0570425816 0.684771389 0 3.9518491612 -2.9319959379 -0.2960165146 0 2.6147229237 -3.3105881039 0.8017742723 0 2.5655269532 -3.8507541879 -0.8815238314 0 0.0687545813 -1.1103267303 -1.0219618148 0 0.3979239345 -2.8093867029 -1.3628713909 0 0.2393435152 -2.2595782282 0.3100349147 0 2.4726161732 0.6921601497 -1.8454995109 0 0.9417502237 1.516882472 -1.6886322471 0 3.6332976771 2.511021869 -0.5756176262 0 2.7832062227 3.145153763 -1.9952054626 0 2.0971361953 3.3675360782 -0.3810528538 0 -2.7378202295 2.4630618568 0.9752263944 0 -1.9081206602 1.4762093208 2.1889533753 0 -2.9384404972 1.3467794279 -1.4425552335 0 -2.2548547702 -0.8744972872 2.161709472 0 -3.6995858707 -0.7152212321 -2.5734953718 0 -3.0113290429 -2.9428517429 1.0349309761 0 -3.7245392808 -2.8746881853 -1.3437428111 Gaussian 16 15-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C15H23NOS)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.2315999999999 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;3;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4694,2.2587,.3989;.3475,.2231,1.8942;1.6665,.621,.0659;2.5041,-.5814,.3378;2.1361,-1.7385,-.6282;3.9906,-.2169,.3222;2.8664,-3.0282,-.2266;.6223,-1.9872,-.6777;1.9005,1.3516,-1.1949;.6152,.8641,.8751;2.6485,2.672,-1.0184;-2.0504,1.6269,1.1205;-2.5471,.3783,.4403;-2.9607,.4085,-.8981;-2.5777,-.8386,1.1277;-3.3844,-.754,-1.5366;-3.0022,-2.0054,.49;-3.4013,-1.968,-.8448;2.2419,-.8983,1.3463;2.4726,-1.4601,-1.6342;4.3413,.0331,-.6826;4.1831,.6345,.9784;4.5845,-1.057,.6848;3.9518,-2.932,-.296;2.6147,-3.3106,.8018;2.5655,-3.8508,-.8815;.0688,-1.1103,-1.022;.3979,-2.8094,-1.3629;.2393,-2.2596,.31;2.4726,.6922,-1.8455;.9417,1.5169,-1.6886;3.6333,2.511,-.5756;2.7832,3.1452,-1.9952;2.0971,3.3675,-.3811;-2.7378,2.4631,.9752;-1.9081,1.4762,2.189;-2.9384,1.3468,-1.4426;-2.2549,-.8745,2.1617;-3.6996,-.7152,-2.5735;-3.0113,-2.9429,1.0349;-3.7245,-2.8747,-1.3437; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/esprocar #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point esprocarb CONF26 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1025 A 917 A 917 1311 1025 72 72 1537.8183903031 41 41 41 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 -0.0483924285 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.654525 0.000000 2.712066 2.289293 0.000000 4.112385 2.778653 1.490348 0.000000 4.880708 3.661929 2.503872 1.551609 0.000000 5.101583 3.992139 2.483753 1.530571 2.580249 0.000000 6.282508 4.627487 3.852469 2.537036 1.535556 3.077050 0.000000 4.514199 3.402255 2.906136 2.559049 1.534916 3.934354 2.514635 0.000000 2.996571 3.636998 1.475866 2.539682 3.150492 3.021678 4.588409 3.612305 0.000000 1.829801 1.233272 1.348777 2.438451 3.368459 3.587102 4.629379 3.246656 2.484871 0.000000 3.449762 4.446848 2.519219 3.527636 4.457245 3.456014 5.759012 5.092049 1.527734 3.314806 0.000000 1.849136 2.884265 3.992462 5.121827 5.648978 6.366372 6.903589 4.841295 4.587622 2.783487 5.267489 0.000000 2.802566 3.242862 4.237181 5.142603 5.249279 6.565789 6.430759 4.109757 4.837587 3.228835 5.863688 1.506121 0.000000 3.363304 4.333002 4.731340 5.689606 5.537149 7.085250 6.798310 4.315729 4.960705 4.017350 6.049843 2.527384 1.401178 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AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;3;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4044,-2.3328,-.154;.249,-.4091,-1.8625;1.6299,-.5428,-.0415;2.3834,.6757,-.4524;1.9636,1.898,.4061;3.89,.406,-.4427;2.6016,3.1838,-.1394;.4385,2.0574,.4732;1.9371,-1.1295,1.2774;.5789,-.9285,-.7937;2.7634,-2.4126,1.2096;-2.0376,-1.8733,-.8894;-2.5977,-.5962,-.3206;-2.9795,-.5191,1.0254;-2.7204,.5425,-1.1221;-3.4623,.6728,1.5592;-3.2043,1.7386,-.5896;-3.5712,1.8091,.7531;2.0797,.8746,-1.4793;2.3388,1.7416,1.4247;4.2776,.2785,.5715;4.1219,-.4928,-1.018;4.4213,1.2408,-.9018;3.6922,3.1615,-.0911;2.3103,3.3472,-1.183;2.2634,4.0473,.4404;-.0507,1.1868,.9165;.1772,2.9282,1.081;.0177,2.2069,-.5254;2.4801,-.3751,1.8446;1.0017,-1.3033,1.8114;3.7262,-2.2364,.7261;2.949,-2.7777,2.2238;2.2437,-3.2002,.6587;-2.6672,-2.7314,-.6444;-1.9283,-1.8207,-1.971;-2.8859,-1.3957,1.6578;-2.423,.4956,-2.1633;-3.7518,.7177,2.6032;-3.2847,2.6152,-1.2227;-3.9405,2.7393,1.1702; 0.5165765 0.2916372 0.2252106 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= 917 RedAO= T EigKep= 1.19D-06 NBF= 917 NBsUse= 917 1.00D-06 EigRej= -1.00D+00 NBFU= 917 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= 1024 1024 1024 1024 1024 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1113.92401335635 -1113.96990645551 -0.045893099161 -1113.96985302735 0.000053428154 -1113.97013041830 -0.000277390950 -1113.97014507728 -0.000014658977 -1113.97014826591 -0.000003188636 -1113.97014861222 -0.000000346303 -1113.97014862723 -0.000000015010 -1113.97014862981 -0.000000002584 -1113.97014862987 -0.000000000061 -1113.97014863002 -0.000000000152 -1113.97014863002 0.000000000005 -1113.97014863 12 1.109811345699e+03 -5.686218014674e+03 1.924655594858e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244597219 LenY= 4243545569 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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0.57922 0.58090 0.58470 0.58740 0.59275 0.59558 0.59897 0.60285 0.60594 0.60985 0.61303 0.61773 0.61899 0.62016 0.62669 0.62784 0.63330 0.63682 0.64566 0.64721 0.65287 0.65509 0.66156 0.66690 0.66787 0.67512 0.67815 0.68068 0.68678 0.69317 0.69742 0.70312 0.70527 0.70939 0.71114 0.71566 0.72125 0.72203 0.72592 0.73330 0.73963 0.74500 0.74831 0.75865 0.76100 0.76854 0.76935 0.77718 0.78222 0.78683 0.78927 0.79168 0.80086 0.80804 0.81361 0.81444 0.81847 0.82698 0.83146 0.83352 0.83897 0.84072 0.85674 0.86325 0.86799 0.87574 0.88772 0.89442 0.90015 0.91035 0.91143 0.91905 0.92695 0.93203 0.94062 0.95001 0.95380 0.96104 0.96633 0.97495 0.98058 0.98785 0.99095 0.99836 1.00366 1.01432 1.02098 1.02247 1.02868 1.03742 1.04658 1.05620 1.06090 1.06263 1.06951 1.08140 1.08205 1.08866 1.09233 1.09674 1.10077 1.11335 1.11699 1.12223 1.12575 1.12789 1.13131 1.13266 1.13780 1.14798 1.15213 1.15352 1.15776 1.16532 1.17102 1.17309 1.17820 1.18580 1.18809 1.19359 1.20079 1.20510 1.20739 1.20980 1.21621 1.21825 1.22817 1.22986 1.23686 1.24317 1.24423 1.25074 1.25391 1.25663 1.26192 1.26467 1.26917 1.27855 1.28016 1.28826 1.29357 1.30022 1.30038 1.30771 1.31071 1.31724 1.32591 1.33155 1.33760 1.34233 1.34918 1.35396 1.35609 1.35897 1.36476 1.37009 1.37542 1.37904 1.38625 1.39200 1.39260 1.39641 1.40344 1.41162 1.41409 1.41873 1.42277 1.42493 1.43708 1.44031 1.44193 1.44935 1.45451 1.46133 1.46680 1.47157 1.47449 1.48414 1.49203 1.50117 1.50225 1.50651 1.51231 1.51366 1.51867 1.53291 1.53924 1.54116 1.54493 1.55811 1.56355 1.56975 1.57158 1.57448 1.58032 1.58428 1.59670 1.60431 1.60865 1.61387 1.61634 1.62706 1.63768 1.65003 1.65164 1.65593 1.67300 1.68127 1.68614 1.69157 1.70593 1.71937 1.72420 1.72753 1.74637 1.75201 1.76188 1.76951 1.77869 1.78830 1.79621 1.80406 1.80969 1.83096 1.83488 1.85446 1.86113 1.87001 1.88795 1.89656 1.90336 1.90701 1.91910 1.92897 1.94468 1.94752 1.95179 1.95935 1.97344 1.97616 1.98300 1.99014 1.99378 2.01409 2.01828 2.02546 2.03800 2.03958 2.05814 2.06197 2.06974 2.07487 2.08194 2.08793 2.09219 2.10241 2.10529 2.11757 2.12576 2.13897 2.14387 2.15109 2.15816 2.17469 2.18602 2.18644 2.20140 2.21435 2.22083 2.24566 2.25384 2.26280 2.27720 2.28398 2.29307 2.31517 2.32634 2.34547 2.34851 2.36131 2.37868 2.39069 2.40191 2.41544 2.42613 2.43309 2.44320 2.46918 2.48051 2.48982 2.50551 2.52337 2.54049 2.54755 2.55689 2.59707 2.63026 2.64327 2.66184 2.67530 2.68009 2.70297 2.70755 2.75090 2.75630 2.76932 2.78127 2.79366 2.80186 2.80534 2.81768 2.82320 2.82971 2.83273 2.84267 2.85169 2.86265 2.87526 2.88377 2.88684 2.88966 2.89682 2.90037 2.91246 2.92317 2.93066 2.93975 2.94420 2.95276 2.95780 2.96370 2.96943 2.97327 2.98276 2.99398 3.00173 3.00384 3.03069 3.03255 3.04402 3.04488 3.05779 3.05936 3.08370 3.09144 3.10230 3.10620 3.12089 3.12389 3.12831 3.14401 3.14793 3.15329 3.15812 3.16411 3.17482 3.18686 3.20048 3.20454 3.21572 3.22366 3.23216 3.23525 3.23923 3.24789 3.25465 3.26263 3.26905 3.27224 3.28428 3.28848 3.29541 3.29992 3.31062 3.31187 3.33071 3.34111 3.34588 3.35082 3.35789 3.36944 3.37887 3.38728 3.38962 3.39595 3.40252 3.41031 3.41503 3.42046 3.43019 3.43717 3.45492 3.46061 3.46596 3.47733 3.48241 3.50645 3.51477 3.52386 3.53293 3.54299 3.55109 3.55944 3.57032 3.57953 3.58466 3.59297 3.60502 3.63004 3.63553 3.64671 3.66523 3.67878 3.69487 3.71861 3.72328 3.72454 3.72510 3.73710 3.74128 3.76240 3.77497 3.77890 3.78120 3.80512 3.81267 3.81966 3.82876 3.84450 3.85192 3.86305 3.87370 3.89212 3.90355 3.91397 3.92600 3.93970 3.95798 3.96620 3.97768 4.00057 4.00354 4.01463 4.04510 4.05572 4.09393 4.11612 4.12442 4.15395 4.17190 4.17861 4.18827 4.19493 4.20434 4.20990 4.22335 4.22692 4.23894 4.27718 4.28273 4.29292 4.30677 4.32393 4.32635 4.32966 4.34217 4.34570 4.34626 4.35058 4.35337 4.36591 4.38088 4.38189 4.38745 4.40173 4.40955 4.41996 4.42244 4.42991 4.44328 4.44439 4.45074 4.46727 4.47971 4.48238 4.48874 4.50671 4.51628 4.52617 4.53197 4.54926 4.55090 4.55869 4.56740 4.57288 4.57588 4.60086 4.61484 4.62284 4.62970 4.63446 4.63976 4.64327 4.65850 4.67241 4.68365 4.68852 4.69633 4.70512 4.71184 4.72046 4.73391 4.75308 4.76014 4.77057 4.78628 4.81042 4.81758 4.83365 4.84938 4.86085 4.86378 4.88271 4.88479 4.90348 4.92924 4.93590 4.95475 4.99662 5.01174 5.01996 5.03872 5.04711 5.09977 5.15894 5.17886 5.18513 5.27571 5.28889 5.32144 5.33355 5.39759 5.43552 5.43803 5.46686 5.48417 5.52372 5.55535 5.56276 5.58349 5.63484 5.70498 5.72396 5.77054 5.78807 5.80102 5.80714 5.81268 5.82229 5.83721 5.84448 5.85152 5.86083 5.88147 5.90918 5.91145 5.94724 5.95781 5.96584 5.98282 6.00074 6.00623 6.23606 6.29398 6.59935 6.64065 6.94471 7.11368 7.12103 7.15676 7.16297 7.19046 7.19838 7.21510 7.22723 7.24473 7.26981 7.27253 7.28441 7.30876 7.31487 7.31954 7.32209 7.32890 7.34348 7.35887 7.38111 7.38401 7.40857 7.41233 7.45092 7.45470 7.47053 7.47811 7.48327 7.49282 7.52350 7.54948 7.57133 7.58010 7.64435 7.64927 7.67192 7.71501 7.73941 7.74287 7.76760 7.77940 7.78367 7.83395 7.84698 7.87349 7.90677 7.93162 7.95419 7.96341 7.97379 7.98118 7.98680 7.99828 8.01230 8.04193 8.08436 8.10677 8.12627 8.17989 8.24130 8.25185 8.28991 8.30052 8.31850 8.32172 8.34712 8.39429 8.44128 8.45567 8.47652 8.49216 8.53237 8.65323 8.68353 8.80097 9.38926 10.61330 10.67386 10.92169 11.22235 11.39699 14.46514 14.49799 14.69106 14.80832 15.10493 17.57156 17.97876 18.04400 23.95929 24.27675 24.32852 24.37742 24.38680 24.43150 24.50561 24.52359 24.53460 24.95205 24.98484 25.12056 25.36914 25.40698 25.79340 36.18407 50.44451 189.55967 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 S O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.343121 -0.776404 0.043834 -0.431984 0.596271 -0.452253 -0.499386 -0.857258 -0.145750 0.575791 -0.527875 -0.588028 1.665893 -0.744079 -0.470535 -0.298116 -0.241116 -0.292627 0.169689 0.136937 0.175461 0.149227 0.166636 0.157494 0.153803 0.146220 0.189258 0.155045 0.181775 0.183304 0.211172 0.163134 0.158390 0.169740 0.188324 0.170868 0.154456 0.148086 0.153797 0.151273 0.152654 -0.00000 2.1727 0.7316 4.1308 4.7243 -108.6582 -114.8711 -119.7626 1.6823 2.5479 -2.1935 5.7724 -0.4405 -5.3319 1.6823 2.5479 -2.1935 62.4317 7.9305 18.9151 -16.1107 -1.9099 11.5378 -5.9845 1.6172 1.5036 -6.8927 -4476.8278 -2259.9483 -793.7799 3.6976 -31.0831 -11.4508 2.5724 4.0238 -12.8769 -1016.3937 -797.0679 -492.9334 7.5636 9.3555 -10.3064 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ14 APULGAR 2022-11-15T00:00:00.000 0 Single Point esprocarb CONF26 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1113.9701486 RMSD=2.375e-09 Dipole=0.8252817,-0.0732725,-1.6638038 Quadrupole=4.3209627,-0.1621591,-4.1588036,-0.8059622,-2.1100482,-1.3542567 PG=C01 [X(C15H23N1O1S1)] 0 -0.469412746 2.2586747604 0.398941284 0 0.3474608861 0.2231123294 1.8941687746 0 1.6665304172 0.6209575142 0.0658803257 0 2.5041375792 -0.5813891458 0.3377507565 0 2.1361097745 -1.7385090161 -0.6282309152 0 3.9905988263 -0.2169177704 0.3221979226 0 2.8664032204 -3.0281918126 -0.226583106 0 0.6222751852 -1.9871512318 -0.6777085934 0 1.9004773116 1.3516305252 -1.1948992681 0 0.6152393311 0.8640615877 0.8751305811 0 2.6484858215 2.6719676073 -1.0183640875 0 -2.0504068702 1.6269044871 1.1204880188 0 -2.5470900915 0.3782705204 0.4403271589 0 -2.9606987285 0.4085231237 -0.8980724657 0 -2.577680994 -0.8385992577 1.1276817811 0 -3.3844253451 -0.7539538894 -1.5365981235 0 -3.002203725 -2.0054129683 0.4900037928 0 -3.4013256748 -1.9679604123 -0.8447752276 0 2.2418633442 -0.898319513 1.3462980172 0 2.4725876592 -1.4601014182 -1.6342343453 0 4.3413328332 0.0331268166 -0.6825845885 0 4.1830639163 0.634506992 0.9783975707 0 4.5844748237 -1.0570425816 0.684771389 0 3.9518491612 -2.9319959379 -0.2960165146 0 2.6147229237 -3.3105881039 0.8017742723 0 2.5655269532 -3.8507541879 -0.8815238314 0 0.0687545813 -1.1103267303 -1.0219618148 0 0.3979239345 -2.8093867029 -1.3628713909 0 0.2393435152 -2.2595782282 0.3100349147 0 2.4726161732 0.6921601497 -1.8454995109 0 0.9417502237 1.516882472 -1.6886322471 0 3.6332976771 2.511021869 -0.5756176262 0 2.7832062227 3.145153763 -1.9952054626 0 2.0971361953 3.3675360782 -0.3810528538 0 -2.7378202295 2.4630618568 0.9752263944 0 -1.9081206602 1.4762093208 2.1889533753 0 -2.9384404972 1.3467794279 -1.4425552335 0 -2.2548547702 -0.8744972872 2.161709472 0 -3.6995858707 -0.7152212321 -2.5734953718 0 -3.0113290429 -2.9428517429 1.0349309761 0 -3.7245392808 -2.8746881853 -1.3437428111