Gaussian 16 GINC-DEPAZ23 APULGAR Optimization esprocarb CONF24 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:-.4617,2.1991,.0782;.2487,.3406,1.7916;1.6712,.6001,.0372;2.4855,-.5609,.4309;2.1762,-1.7764,-.4659;3.9651,-.2002,.4648;2.9047,-3.0152,.0481;.6795,-2.0617,-.5627;1.9911,1.26,-1.2255;.5702,.8884,.748;2.6808,2.6044,-1.0669;-2.0482,1.7426,.8424;-2.5606,.4241,.3426;-2.7077,-.6561,1.2065;-2.8755,.2537,-1.0049;-3.1467,-1.8871,.7337;-3.3152,-.9722,-1.4785;-3.4443,-2.051,-.611;2.1888,-.8186,1.4474;2.549,-1.5642,-1.4748;4.5381,-1.0049,.9235;4.3789,-.0322,-.531;4.1356,.6949,1.0626;3.9888,-2.9135,.0041;2.6302,-3.2297,1.084;2.6397,-3.8888,-.5493;.5067,-2.9403,-1.1865;.2485,-2.271,.4185;.1191,-1.2397,-1.0112;2.637,.5912,-1.7919;1.0842,1.3661,-1.8231;3.6342,2.5051,-.5487;2.8785,3.0306,-2.0511;2.0725,3.3215,-.515;-2.7144,2.559,.5559;-1.9607,1.7627,1.9272;-2.4763,-.5378,2.2576;-2.7683,1.0852,-1.6916;-3.2492,-2.7189,1.4186;-3.5561,-1.0883,-2.5274;-3.7807,-3.0103,-.9821; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4406715/Gau-9759.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4406715/" 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 CONF24 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 1.7976 1.8192 1.2217 1.4718 1.4602 1.3419 1.5419 1.5233 1.0898 1.5262 1.5267 1.0963 1.0892 1.0914 1.0898 1.0897 1.093 1.091 1.0913 1.092 1.0913 1.5193 1.0887 1.0912 1.0897 1.0906 1.0904 1.5003 1.0919 1.0886 1.3909 1.3943 1.3898 1.0828 1.3859 1.0836 1.3869 1.0823 1.3904 1.0824 1.0822 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 99.2735 117.8149 118.798 122.7355 110.8113 110.886 106.5847 113.2323 107.5478 107.4401 110.3766 112.3842 108.328 109.7346 107.742 108.1298 110.204 112.6123 111.0181 107.3677 107.0679 108.3469 112.676 111.0154 110.4616 107.8436 107.1147 107.5053 109.9938 111.4534 112.8812 107.2613 106.8707 108.1211 114.1476 107.5959 109.5982 109.1832 110.384 105.5379 119.6166 115.4823 124.897 111.4762 109.507 112.432 107.8312 107.901 107.5096 112.235 103.5478 110.1152 111.1841 112.0617 107.2622 120.78 120.4267 118.7834 120.6589 119.7036 119.6374 120.6661 119.7597 119.5724 120.1528 119.6933 120.1526 120.1712 119.7774 120.0512 119.5597 120.2645 120.1747 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -24.5384 156.1566 -65.3068 174.6882 60.2748 -71.043 55.5914 172.2296 99.9625 -133.4031 -16.7649 -106.419 14.9103 129.192 82.9546 -155.7161 -41.4344 -173.0277 7.709 -2.4891 178.2476 -173.5691 -50.7132 68.6892 61.1062 -176.0378 -56.6354 -57.4366 65.4194 -175.1782 169.9887 -70.1541 51.5357 -64.7268 55.1304 176.8201 53.8783 173.7355 -64.5747 -63.652 57.4301 176.5914 171.9575 -66.9603 52.201 54.4496 175.5317 -65.307 -178.7294 -59.897 62.0117 -55.5131 63.3194 -174.772 61.7526 -179.415 -57.5063 61.0877 -179.672 -60.2287 -59.3594 59.8809 179.3242 -174.9442 -55.7039 63.7394 116.4607 -62.3828 -128.0812 53.0754 -8.0506 173.1059 -178.1754 1.71 0.6868 -179.4279 178.2708 -1.2407 -0.5956 179.8929 -0.0193 179.5851 -179.9047 -0.3003 -0.1635 179.9792 179.3489 -0.5084 -0.7464 179.6386 179.651 0.036 0.8373 -179.5474 -179.3058 0.3095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1545.2205837320 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= 1.87D-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) 0.00126 0.00275 0.00364 0.00421 0.00467 0.00494 0.00655 0.00869 0.01066 0.01318 0.01705 0.02007 0.02157 0.02212 0.02231 0.02237 0.02241 0.02248 0.02254 0.02297 0.03330 0.03610 0.03936 0.04722 0.04815 0.05041 0.05217 0.05412 0.05444 0.05503 0.05538 0.05549 0.05649 0.05671 0.05741 0.05793 0.06224 0.06609 0.06783 0.07156 0.09783 0.11795 0.12991 0.14134 0.15237 0.15582 0.15944 0.15997 0.15999 0.15999 0.16000 0.16000 0.16000 0.16002 0.16004 0.16004 0.16013 0.16021 0.16050 0.16079 0.16177 0.17004 0.17443 0.18401 0.19496 0.21867 0.21995 0.22010 0.22194 0.23622 0.24419 0.25127 0.25718 0.26008 0.26243 0.28409 0.29835 0.29960 0.30451 0.31203 0.32556 0.33937 0.34145 0.34481 0.34549 0.34588 0.34629 0.34668 0.34687 0.34719 0.34723 0.34754 0.34800 0.34837 0.34855 0.34876 0.34953 0.35008 0.35113 0.35532 0.35579 0.35709 0.35721 0.35779 0.36020 0.36262 0.37203 0.38092 0.42903 0.43167 0.46969 0.47278 0.47550 0.48295 0.49595 0.59268 0.93023 -3.12066099e-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 3.45779 3.49441 2.33056 2.81634 2.78901 2.54886 2.93214 2.89237 2.05831 2.90178 2.90058 2.07247 2.06140 2.06588 2.06367 2.06341 2.07061 2.06671 2.06651 2.06706 2.06466 2.88702 2.05757 2.06164 2.06299 2.06687 2.06488 2.84616 2.06387 2.05673 2.64166 2.64784 2.63772 2.04817 2.63113 2.05040 2.63365 2.04913 2.64069 2.04927 2.04893 1.71614 2.05573 2.06464 2.14940 1.93348 1.93032 1.84244 1.98406 1.87796 1.88870 1.92909 1.95501 1.88493 1.91921 1.88310 1.89036 1.91982 1.95557 1.92911 1.88283 1.88053 1.89378 1.96294 1.93122 1.92219 1.88675 1.87724 1.88075 1.92231 1.93529 1.96039 1.88252 1.87767 1.88290 1.98968 1.86907 1.89894 1.91260 1.93018 1.85787 2.07422 2.03005 2.17891 1.94022 1.90818 1.95035 1.89114 1.88861 1.88355 1.97031 1.79738 1.89505 1.94668 1.95158 1.89537 2.10228 2.10694 2.07375 2.10562 2.08451 2.09296 2.10581 2.08511 2.09220 2.09691 2.08938 2.09685 2.09668 2.09108 2.09542 2.08753 2.09861 2.09704 -0.51200 2.63325 -1.14645 3.03509 1.02782 -1.21179 1.00440 3.04344 1.76015 -2.30685 -0.26780 -1.83547 0.28304 2.28463 1.48463 -2.68004 -0.67845 -3.04217 0.10333 -0.07995 3.06555 -3.01103 -0.86429 1.21589 1.08593 -3.05051 -0.97033 -1.00519 1.14154 -3.06145 2.97632 -1.21266 0.90185 -1.11896 0.97525 3.08976 0.96607 3.06027 -1.10840 -1.09516 1.01687 3.09441 3.02061 -1.15054 0.92700 0.96222 3.07425 -1.13139 -3.13762 -1.05521 1.05302 -0.98530 1.09711 -3.07785 1.06859 -3.13219 -1.02397 1.05021 3.13732 -1.06186 -1.04399 1.04313 3.12713 -3.08682 -0.99970 1.08430 1.97327 -1.14572 -2.29598 0.86822 -0.16979 2.99441 -3.11047 0.01640 0.00895 3.13581 3.11023 -0.01903 -0.00912 -3.13838 0.00022 3.13188 -3.12657 0.00509 0.00014 -3.13924 3.12934 -0.01004 -0.00931 3.13382 -3.14093 0.00220 0.00913 -3.13399 -3.13468 0.00539 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 -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 -0.00005 -0.00004 0.00011 0.00009 0.00012 -0.00002 -0.00003 -0.00004 -0.00010 -0.00011 -0.00012 0.00001 0.00006 0.00004 0.00010 0.00015 0.00013 -0.00007 -0.00007 -0.00016 -0.00016 -0.00002 0.00001 0.00001 -0.00003 -0.00000 -0.00000 -0.00001 0.00002 0.00002 -0.00006 -0.00008 -0.00004 -0.00005 -0.00008 -0.00004 -0.00005 -0.00007 -0.00004 -0.00020 -0.00020 -0.00019 -0.00023 -0.00023 -0.00022 -0.00022 -0.00022 -0.00021 -0.00009 -0.00008 -0.00007 -0.00008 -0.00007 -0.00006 -0.00009 -0.00009 -0.00008 0.00023 0.00024 0.00021 0.00020 0.00021 0.00018 0.00022 0.00023 0.00020 0.00009 0.00011 0.00011 0.00013 0.00006 0.00008 0.00002 0.00004 -0.00000 0.00002 -0.00002 -0.00002 0.00000 -0.00000 0.00000 -0.00001 -0.00002 -0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00002 0.00001 -0.00000 0.00000 0.00002 0.00001 0.00002 3.45779 3.49440 2.33055 2.81635 2.78900 2.54884 2.93211 2.89237 2.05832 2.90179 2.90057 2.07248 2.06141 2.06588 2.06367 2.06341 2.07061 2.06671 2.06651 2.06705 2.06466 2.88700 2.05757 2.06165 2.06299 2.06687 2.06488 2.84616 2.06387 2.05674 2.64167 2.64784 2.63772 2.04817 2.63114 2.05040 2.63366 2.04913 2.64069 2.04927 2.04893 1.71613 2.05571 2.06463 2.14942 1.93348 1.93034 1.84244 1.98404 1.87798 1.88869 1.92908 1.95503 1.88493 1.91923 1.88308 1.89035 1.91980 1.95559 1.92914 1.88281 1.88052 1.89379 1.96293 1.93124 1.92221 1.88674 1.87723 1.88074 1.92231 1.93532 1.96039 1.88252 1.87767 1.88290 1.98971 1.86906 1.89893 1.91262 1.93014 1.85786 2.07423 2.03003 2.17892 1.94026 1.90817 1.95034 1.89113 1.88861 1.88353 1.97032 1.79738 1.89506 1.94669 1.95157 1.89534 2.10228 2.10695 2.07374 2.10563 2.08451 2.09295 2.10581 2.08512 2.09219 2.09691 2.08938 2.09685 2.09668 2.09108 2.09543 2.08753 2.09861 2.09705 -0.51205 2.63321 -1.14635 3.03518 1.02794 -1.21181 1.00437 3.04340 1.76005 -2.30696 -0.26792 -1.83546 0.28310 2.28467 1.48474 -2.67989 -0.67832 -3.04224 0.10326 -0.08011 3.06539 -3.01105 -0.86428 1.21591 1.08590 -3.05052 -0.97033 -1.00520 1.14156 -3.06144 2.97626 -1.21274 0.90181 -1.11901 0.97517 3.08972 0.96601 3.06020 -1.10844 -1.09536 1.01667 3.09422 3.02038 -1.15078 0.92678 0.96200 3.07403 -1.13160 -3.13770 -1.05529 1.05295 -0.98538 1.09703 -3.07791 1.06849 -3.13228 -1.02404 1.05044 3.13757 -1.06165 -1.04378 1.04334 3.12731 -3.08660 -0.99948 1.08450 1.97336 -1.14561 -2.29587 0.86835 -0.16973 2.99449 -3.11045 0.01644 0.00894 3.13583 3.11021 -0.01905 -0.00912 -3.13838 0.00022 3.13187 -3.12659 0.00506 0.00014 -3.13925 3.12935 -0.01004 -0.00931 3.13380 -3.14092 0.00219 0.00913 -3.13398 -3.13467 0.00540 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.001010 0.000193 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.144440e-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 1.8492 1.2333 1.4903 1.4759 1.3488 1.5516 1.5306 1.0892 1.5356 1.5349 1.0967 1.0908 1.0932 1.092 1.0919 1.0957 1.0937 1.0935 1.0938 1.0926 1.5277 1.0888 1.091 1.0917 1.0937 1.0927 1.5061 1.0922 1.0884 1.3979 1.4012 1.3958 1.0838 1.3923 1.085 1.3937 1.0844 1.3974 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 98.3278 117.7848 118.295 123.1515 110.7804 110.5992 105.5641 113.6782 107.599 108.2147 110.529 112.0136 107.9983 109.9627 107.8934 108.3097 109.9974 112.0461 110.5301 107.8782 107.7467 108.5058 112.4683 110.6505 110.1334 108.1027 107.5581 107.7588 110.1404 110.8842 112.3222 107.8607 107.5827 107.8821 114.0005 107.0896 108.8012 109.5836 110.5911 106.448 118.8439 116.3135 124.8422 111.1663 109.3308 111.7468 108.3546 108.2095 107.9192 112.8904 102.982 108.5782 111.5366 111.8174 108.5964 120.452 120.7187 118.8169 120.6432 119.4336 119.9177 120.654 119.468 119.8742 120.1441 119.7128 120.1407 120.1309 119.8101 120.0589 119.6066 120.2415 120.1518 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -29.3353 150.8742 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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 -0.0479960098 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:-.4042,-2.3329,-.1539;.2488,-.4091,-1.8624;1.63,-.5427,-.0416;2.3833,.6758,-.4526;1.9636,1.8981,.4062;3.8899,.4062,-.4432;2.601,3.1841,-.1398;.4385,2.0571,.474;1.9372,-1.1293,1.2774;.5789,-.9285,-.7937;2.7637,-2.4124,1.2096;-2.0375,-1.8735,-.8893;-2.5976,-.5963,-.3205;-2.7208,.5422,-1.1222;-2.979,-.519,1.0255;-3.2047,1.7383,-.5898;-3.4618,.673,1.5592;-3.5712,1.809,.753;2.0794,.8748,-1.4794;2.3394,1.7418,1.4246;4.4211,1.2412,-.9021;4.2776,.2785,.571;4.1217,-.4925,-1.0186;3.6916,3.1618,-.0925;2.3087,3.3475,-1.1831;2.2631,4.0473,.4405;.1773,2.9279,1.0819;.0172,2.2064,-.5243;-.0502,1.1864,.9176;2.4803,-.3749,1.8444;1.0019,-1.3031,1.8114;3.7262,-2.2362,.7256;2.9498,-2.7771,2.2238;2.2438,-3.2002,.6591;-2.6671,-2.7316,-.6441;-1.9283,-1.8209,-1.9709;-2.4236,.4951,-2.1635;-2.8851,-1.3955,1.6582;-3.2855,2.6148,-1.2231;-3.7511,.718,2.6034;-3.9405,2.7393,1.1699; 0.5165735 0.2916453 0.2252191 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 9.20520504e-01 1.69084750e-01 1.51781588e+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 -0.000483453 0.012177292 -0.005333776 -0.005369009 -0.009044839 0.015431670 0.001710170 0.000321199 -0.000948714 0.003411918 -0.003898269 0.003834651 0.000462396 -0.001336160 -0.002405558 0.005311122 0.000545299 0.001076099 0.002821113 -0.003887159 0.000588933 -0.004479598 -0.000877801 -0.001393270 0.001070385 -0.000074780 -0.008587941 0.003407920 0.004499783 -0.005839016 0.002961958 0.004267581 0.000126160 -0.005889634 0.001037321 0.004452013 -0.000816770 0.001678011 0.001113624 0.000282449 -0.000021344 0.005088000 -0.000459888 0.003007255 -0.003764759 -0.000140286 -0.003533942 0.003123768 -0.000889191 -0.000620475 -0.004929367 -0.001692635 -0.004483241 -0.001701758 -0.001607811 0.000743527 -0.000205637 0.000250551 0.000724278 -0.000343610 0.000227243 -0.001130040 0.000503923 -0.000249705 0.000417790 -0.001441641 -0.000586169 0.001685688 0.000649792 0.001480368 0.000418820 -0.000025258 -0.000811593 -0.000019824 0.001861167 -0.000787499 -0.001323975 -0.001191745 -0.000024047 -0.001473672 -0.001184368 -0.000273530 0.000588554 0.001752710 -0.000232667 0.001736993 0.000494983 0.000187881 -0.000497759 0.000282508 -0.000961380 -0.000160076 0.000496537 0.001200817 -0.000860099 0.001037782 0.000190693 0.000621676 -0.002262913 -0.001176854 0.000358286 0.000853967 -0.000036799 0.000675386 -0.001032416 0.001488569 -0.000987901 0.000384971 0.000929301 0.000496177 0.000748205 0.000351528 0.000943642 -0.000251990 -0.000104720 -0.001170963 0.000955066 -0.000272819 -0.000178474 -0.001487727 -0.000400325 -0.001363764 -0.000525063 0.015431670 0.002942822 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1113.91802416569 -1113.91802986688 -0.000005701188 -1113.91802989854 -0.000000031669 -1113.91802995726 -0.000000058720 -1113.91802995867 -0.000000001408 -1113.91802995942 -0.000000000748 -1113.91802995948 -0.000000000059 -1113.91802995940 0.000000000085 -1113.91802995944 -0.000000000046 -1113.91802996 9 1.110001081401e+03 -5.686157935021e+03 1.924451228369e+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) PT114651.300S 2022-11-15T17:06:32.000 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 0.318825 -0.388913 0.389642 -0.430355 0.549761 -0.638907 -0.743454 -0.630879 -0.244338 -0.263609 -0.540918 -0.799265 1.330320 -0.238260 -0.877552 -0.290898 -0.296009 -0.136096 0.184100 0.159177 0.165261 0.181609 0.168550 0.150603 0.159409 0.150145 0.151545 0.163660 0.163925 0.199419 0.199397 0.158289 0.163074 0.153634 0.237327 0.227131 0.154409 0.159196 0.160707 0.160772 0.159567 -0.00000 -88.85365 -19.10526 -14.35063 -10.29955 -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 -7.94021 -5.90392 -5.90017 -5.89431 -1.05487 -0.94607 -0.86430 -0.81154 -0.79873 -0.75719 -0.74890 -0.74771 -0.73111 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0.25551 0.26266 0.26491 0.26724 0.26976 0.27666 0.27871 0.27981 0.28602 0.28866 0.28945 0.29454 0.29860 0.30202 0.30600 0.30880 0.31717 0.32023 0.32362 0.33024 0.33066 0.33607 0.33968 0.34273 0.34678 0.34923 0.35522 0.35969 0.36776 0.37121 0.38194 0.39523 0.39755 0.40648 0.41353 0.41576 0.42492 0.43361 0.43812 0.44490 0.44500 0.45729 0.47183 0.47332 0.48855 0.49526 0.51512 0.51557 0.52829 0.53439 0.54081 0.54094 0.54910 0.56011 0.56070 0.57302 0.57868 0.58128 0.58802 0.59227 0.59863 0.60203 0.60664 0.60945 0.61786 0.62533 0.63156 0.63949 0.64420 0.65651 0.65870 0.66839 0.67241 0.67759 0.67962 0.68667 0.69473 0.69818 0.70174 0.70630 0.71037 0.71229 0.71413 0.71964 0.72155 0.73207 0.73333 0.73745 0.73845 0.74417 0.75010 0.75744 0.76194 0.76658 0.77281 0.77924 0.78465 0.79029 0.80012 0.80133 0.81159 0.81968 0.82132 0.83376 0.83669 0.84612 0.85178 0.85965 0.87102 0.87474 0.88399 0.88606 0.89196 0.90496 0.90759 0.93688 0.94303 0.95079 0.97069 0.98148 0.98671 1.00779 1.01071 1.02427 1.03362 1.03572 1.04045 1.04961 1.05676 1.07729 1.08660 1.10093 1.10830 1.11135 1.12104 1.12970 1.14048 1.14858 1.15922 1.16335 1.17647 1.21225 1.22731 1.24696 1.27271 1.28530 1.30212 1.30810 1.31820 1.33152 1.33684 1.37576 1.38613 1.40439 1.40674 1.43492 1.44184 1.44830 1.46619 1.48117 1.48706 1.49276 1.50168 1.50805 1.52287 1.53004 1.54009 1.54633 1.54915 1.55467 1.56499 1.56973 1.57241 1.57680 1.58692 1.59645 1.60235 1.60686 1.61286 1.62438 1.62966 1.63749 1.64329 1.64955 1.65115 1.66091 1.66454 1.66812 1.67590 1.68190 1.69386 1.69436 1.70590 1.72480 1.73614 1.74050 1.75332 1.76828 1.77009 1.78088 1.78886 1.79093 1.79698 1.80430 1.80855 1.82005 1.82550 1.83933 1.84658 1.85075 1.86005 1.87005 1.87708 1.89589 1.90660 1.91372 1.91526 1.92261 1.93387 1.94220 1.95236 1.95525 1.96064 1.97067 1.98078 2.00426 2.01298 2.01510 2.04480 2.05317 2.06066 2.08258 2.08946 2.09452 2.10725 2.11424 2.12557 2.13253 2.15418 2.18832 2.19398 2.20613 2.21102 2.22345 2.23544 2.24656 2.26397 2.29958 2.31483 2.32528 2.33631 2.35153 2.37343 2.38157 2.38487 2.39193 2.42085 2.42399 2.43066 2.43911 2.45683 2.46622 2.48520 2.49302 2.51487 2.52028 2.52135 2.52404 2.53473 2.54389 2.55946 2.56710 2.57613 2.59092 2.59694 2.60721 2.61950 2.63239 2.64217 2.64702 2.65501 2.66044 2.66913 2.68439 2.69833 2.71093 2.71634 2.72311 2.73279 2.73454 2.74186 2.74651 2.76121 2.77615 2.78107 2.79022 2.79603 2.79735 2.80578 2.81853 2.83778 2.84176 2.85701 2.86527 2.86987 2.89243 2.89820 2.91456 2.92911 2.93342 2.94034 2.95321 2.95826 2.96241 2.97641 2.99931 3.00437 3.02120 3.03358 3.06315 3.09826 3.11531 3.15591 3.17627 3.18545 3.19851 3.24978 3.28331 3.30725 3.33773 3.34881 3.37681 3.40101 3.46911 3.49807 3.51705 3.52251 3.55254 3.63032 3.66144 3.69105 3.70862 3.79093 3.79772 3.81225 3.81702 3.82228 3.82995 3.83693 3.85779 3.86326 3.88209 3.98978 3.99568 4.01975 4.03851 4.06483 4.15466 4.15891 4.17618 4.25852 4.29637 4.31041 4.36009 4.84645 4.86932 4.90805 5.13961 5.27016 5.78376 8.00825 17.38826 17.52695 17.55904 23.64299 23.80262 23.86120 23.87464 23.88398 23.91292 23.96735 23.97338 23.98622 23.99925 24.01394 24.01732 24.07687 24.09950 24.19419 35.55779 50.01964 189.19287 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 0.255968 -0.396158 0.379935 -0.437136 0.564072 -0.635987 -0.735117 -0.653265 -0.220509 -0.239796 -0.547118 -0.737413 1.278145 -0.270195 -0.880425 -0.245019 -0.263589 -0.170264 0.184753 0.158508 0.165892 0.183335 0.169652 0.151088 0.160408 0.151803 0.152995 0.167240 0.166635 0.198723 0.198558 0.159073 0.163846 0.153813 0.235948 0.227172 0.156832 0.161041 0.162029 0.163053 0.161476 -0.00000 8.59785807e-01 3.12196566e-01 1.63696926e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1854 0.7935 4.1608 4.7663 -108.7424 -114.9880 -119.9517 1.6741 2.4878 -2.2137 5.8183 -0.4273 -5.3910 1.6741 2.4878 -2.2137 63.7604 9.4959 19.5031 -16.2851 -1.1905 11.9012 -6.4529 1.7636 1.6122 -7.1359 -4483.5297 -2260.6706 -794.2475 2.9334 -33.2319 -11.5576 2.1463 3.5097 -13.2853 -1014.3257 -796.2653 -493.0987 7.1725 9.2603 -10.9253 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1113.91803 2.722E-9 3.991E-6 4.4710608,-0.4380352,-4.0330256,-0.937926,-1.724197,-1.743966 C01 [X(C15H23N1O1S1)] 0.8821191 -0.2518171 -1.6354879 -0.000000760 0.000002094 -0.000007388 0.000001826 0.000002605 -0.000006045 -0.000006891 0.000011663 -0.000002877 -0.000001018 -0.000000426 -0.000002106 -0.000005110 0.000005442 0.000003618 -0.000005828 0.000002860 0.000000043 -0.000000131 0.000003386 0.000005615 0.000007904 0.000000549 0.000004909 0.000006881 -0.000001194 0.000006720 -0.000005052 -0.000006960 0.000005891 -0.000006709 -0.000010738 -0.000002165 0.000009931 -0.000001750 -0.000010917 -0.000003748 0.000001959 -0.000000207 0.000000923 -0.000003081 -0.000002691 0.000002638 -0.000000931 -0.000002075 0.000001017 -0.000000153 0.000005042 0.000000875 -0.000005628 -0.000004167 -0.000001190 -0.000005481 -0.000002966 0.000000340 0.000004046 0.000004963 0.000003315 -0.000000853 0.000000718 0.000000897 0.000002448 0.000004847 0.000002991 0.000000960 0.000001839 0.000001405 0.000004553 0.000001604 0.000003526 0.000002035 0.000005325 0.000002306 0.000001761 0.000007860 0.000002308 -0.000001145 0.000007489 0.000001096 -0.000003335 0.000002625 -0.000001537 0.000000378 0.000001766 0.000000437 0.000000573 0.000001216 -0.000001563 -0.000003106 -0.000000744 -0.000001141 -0.000000293 -0.000005293 0.000001642 0.000003691 -0.000003048 -0.000001369 0.000000104 -0.000005513 -0.000002734 0.000002451 -0.000002114 -0.000003653 0.000001606 -0.000005271 -0.000005800 0.000002229 -0.000001733 -0.000002243 0.000001944 0.000000429 -0.000001137 -0.000003999 -0.000005881 0.000000935 -0.000000450 0.000002070 0.000001409 -0.000005026 -0.000002326 0.000003015 -0.000004786 0.000000939 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:-.4719,2.2866,.1757;.2932,.3994,1.8785;1.6689,.6254,.0626;2.4944,-.5463,.471;2.1532,-1.7884,-.394;3.9816,-.1846,.4675;2.8668,-3.0351,.1487;.6409,-2.0406,-.4674;1.9433,1.2353,-1.253;.5938,.9426,.8129;2.6891,2.5664,-1.1774;-2.076,1.7246,.904;-2.5549,.4178,.3283;-2.6101,-.7295,1.125;-2.9268,.3229,-1.0193;-3.018,-1.9508,.5862;-3.3339,-.8942,-1.5593;-3.3756,-2.0382,-.758;2.2004,-.768,1.496;2.5216,-1.605,-1.4106;4.5619,-.9873,.9247;4.3637,-.029,-.5449;4.1561,.7242,1.0473;3.9542,-2.9457,.105;2.5821,-3.2206,1.1904;2.5844,-3.915,-.4361;.4356,-2.9232,-1.0795;.2267,-2.2197,.529;.1009,-1.1997,-.909;2.5334,.5181,-1.8214;1.0006,1.3536,-1.7893;3.6592,2.4477,-.6911;2.8555,2.9462,-2.1895;2.1202,3.3185,-.6254;-2.7563,2.5434,.6603;-1.9669,1.6742,1.9857;-2.3194,-.6686,2.1674;-2.8851,1.2062,-1.648;-3.0466,-2.8332,1.2157;-3.6168,-.9525,-2.6045;-3.6858,-2.9876,-1.1799; Gaussian 16 GINC-DEPAZ23 APULGAR Optimization esprocarb CONF24 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:-.4719,2.2866,.1757;.2932,.3994,1.8785;1.6689,.6254,.0626;2.4944,-.5463,.471;2.1532,-1.7884,-.394;3.9816,-.1846,.4675;2.8668,-3.0351,.1487;.6409,-2.0406,-.4674;1.9433,1.2353,-1.253;.5938,.9426,.8129;2.6891,2.5664,-1.1774;-2.076,1.7246,.904;-2.5549,.4178,.3283;-2.6101,-.7295,1.125;-2.9268,.3229,-1.0193;-3.018,-1.9508,.5862;-3.3339,-.8942,-1.5593;-3.3756,-2.0382,-.758;2.2004,-.768,1.496;2.5216,-1.605,-1.4106;4.5619,-.9873,.9247;4.3637,-.029,-.5449;4.1561,.7242,1.0473;3.9542,-2.9457,.105;2.5821,-3.2206,1.1904;2.5844,-3.915,-.4361;.4356,-2.9232,-1.0795;.2267,-2.2197,.529;.1009,-1.1997,-.909;2.5334,.5181,-1.8214;1.0006,1.3536,-1.7893;3.6592,2.4477,-.6911;2.8555,2.9462,-2.1895;2.1202,3.3185,-.6254;-2.7563,2.5434,.6603;-1.9669,1.6742,1.9857;-2.3194,-.6686,2.1674;-2.8851,1.2062,-1.648;-3.0466,-2.8332,1.2157;-3.6168,-.9525,-2.6045;-3.6858,-2.9876,-1.1799; Optimization esprocarb CONF24 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/CONF24/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 1.8492 1.2333 1.4903 1.4759 1.3488 1.5516 1.5306 1.0892 1.5356 1.5349 1.0967 1.0908 1.0932 1.092 1.0919 1.0957 1.0937 1.0935 1.0938 1.0926 1.5277 1.0888 1.091 1.0917 1.0937 1.0927 1.5061 1.0922 1.0884 1.3979 1.4012 1.3958 1.0838 1.3923 1.085 1.3937 1.0844 1.3974 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 98.3278 117.7848 118.295 123.1515 110.7804 110.5992 105.5641 113.6782 107.599 108.2147 110.529 112.0136 107.9983 109.9627 107.8934 108.3097 109.9974 112.0461 110.5301 107.8782 107.7467 108.5058 112.4683 110.6505 110.1334 108.1027 107.5581 107.7588 110.1404 110.8842 112.3222 107.8607 107.5827 107.8821 114.0005 107.0896 108.8012 109.5836 110.5911 106.448 118.8439 116.3135 124.8422 111.1663 109.3308 111.7468 108.3546 108.2095 107.9192 112.8904 102.982 108.5782 111.5366 111.8174 108.5964 120.452 120.7187 118.8169 120.6432 119.4336 119.9177 120.654 119.468 119.8742 120.1441 119.7128 120.1407 120.1309 119.8101 120.0589 119.6066 120.2415 120.1518 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -29.3353 150.8742 -65.687 173.8977 58.8898 -69.4305 57.5476 174.3765 100.8493 -132.1726 -15.3437 -105.1648 16.217 130.8995 85.0633 -153.555 -38.8724 -174.3035 5.9201 -4.5807 175.6429 -172.5193 -49.5203 69.6656 62.2195 -174.7816 -55.5957 -57.5933 65.4056 -175.4084 170.5306 -69.4802 51.6722 -64.1115 55.8777 177.0301 55.3516 175.3408 -63.5068 -62.7483 58.2624 177.2969 173.0681 -65.9212 53.1133 55.1311 176.1418 -64.8237 -179.7722 -60.459 60.3335 -56.4536 62.8596 -176.3479 61.2254 -179.4615 -58.6689 60.1726 179.7554 -60.8401 -59.816 59.7668 179.1713 -176.8616 -57.2788 62.1257 113.06 -65.6448 -131.5499 49.7454 -9.7285 171.5668 -178.2165 0.9395 0.5126 179.6686 178.2028 -1.0902 -0.5228 -179.8158 0.0125 179.4435 -179.1395 0.2915 0.0081 -179.8654 179.2982 -0.5753 -0.5333 179.5545 -179.9618 0.126 0.523 -179.5646 -179.6037 0.3086 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 0.00326 0.00402 0.00611 0.00746 0.00953 0.01180 0.01695 0.01710 0.01780 0.01828 0.02107 0.02317 0.02451 0.02600 0.02856 0.02899 0.03144 0.03852 0.04022 0.04245 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 0.06788 0.08010 0.08429 0.09112 0.10696 0.11344 0.11799 0.11809 0.12105 0.12107 0.12190 0.12206 0.12315 0.12602 0.12671 0.12992 0.13076 0.13623 0.13987 0.14155 0.14718 0.14960 0.15094 0.16254 0.17004 0.17616 0.18130 0.18717 0.19258 0.19351 0.19807 0.19988 0.20192 0.22676 0.22696 0.24130 0.24892 0.26648 0.28199 0.28544 0.28732 0.29401 0.30074 0.31009 0.31582 0.32125 0.32787 0.32925 0.33147 0.33206 0.33275 0.33369 0.33402 0.33541 0.33622 0.33747 0.33862 0.34185 0.34248 0.34352 0.34629 0.34784 0.34915 0.35210 0.35349 0.35572 0.35614 0.35727 0.35851 0.37248 0.40670 0.41249 0.45941 0.46055 0.46614 0.50066 0.53508 0.55201 0.71630 Angle between quadratic step and forces= 75.99 degrees. 1 2 0.00024834 0.00000004 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 3.45779 3.49441 2.33056 2.81634 2.78901 2.54886 2.93214 2.89237 2.05831 2.90178 2.90058 2.07247 2.06140 2.06588 2.06367 2.06341 2.07061 2.06671 2.06651 2.06706 2.06466 2.88702 2.05757 2.06164 2.06299 2.06687 2.06488 2.84616 2.06387 2.05673 2.64166 2.64784 2.63772 2.04817 2.63113 2.05040 2.63365 2.04913 2.64069 2.04927 2.04893 1.71614 2.05573 2.06464 2.14940 1.93348 1.93032 1.84244 1.98406 1.87796 1.88870 1.92909 1.95501 1.88493 1.91921 1.88310 1.89036 1.91982 1.95557 1.92911 1.88283 1.88053 1.89378 1.96294 1.93122 1.92219 1.88675 1.87724 1.88075 1.92231 1.93529 1.96039 1.88252 1.87767 1.88290 1.98968 1.86907 1.89894 1.91260 1.93018 1.85787 2.07422 2.03005 2.17891 1.94022 1.90818 1.95035 1.89114 1.88861 1.88355 1.97031 1.79738 1.89505 1.94668 1.95158 1.89537 2.10228 2.10694 2.07375 2.10562 2.08451 2.09296 2.10581 2.08511 2.09220 2.09691 2.08938 2.09685 2.09668 2.09108 2.09542 2.08753 2.09861 2.09704 -0.51200 2.63325 -1.14645 3.03509 1.02782 -1.21179 1.00440 3.04344 1.76015 -2.30685 -0.26780 -1.83547 0.28304 2.28463 1.48463 -2.68004 -0.67845 -3.04217 0.10333 -0.07995 3.06555 -3.01103 -0.86429 1.21589 1.08593 -3.05051 -0.97033 -1.00519 1.14154 -3.06145 2.97632 -1.21266 0.90185 -1.11896 0.97525 3.08976 0.96607 3.06027 -1.10840 -1.09516 1.01687 3.09441 3.02061 -1.15054 0.92700 0.96222 3.07425 -1.13139 -3.13762 -1.05521 1.05302 -0.98530 1.09711 -3.07785 1.06859 -3.13219 -1.02397 1.05021 3.13732 -1.06186 -1.04399 1.04313 3.12713 -3.08682 -0.99970 1.08430 1.97327 -1.14572 -2.29598 0.86822 -0.16979 2.99441 -3.11047 0.01640 0.00895 3.13581 3.11023 -0.01903 -0.00912 -3.13838 0.00022 3.13188 -3.12657 0.00509 0.00014 -3.13924 3.12934 -0.01004 -0.00931 3.13382 -3.14093 0.00220 0.00913 -3.13399 -3.13468 0.00539 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 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 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -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 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-0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00003 0.00002 0.00001 0.00004 -0.00004 -0.00005 -0.00007 -0.00017 -0.00018 -0.00020 -0.00000 0.00006 0.00004 0.00014 0.00020 0.00018 -0.00010 -0.00005 -0.00025 -0.00019 -0.00006 -0.00002 -0.00002 -0.00007 -0.00004 -0.00003 -0.00004 -0.00000 -0.00000 -0.00013 -0.00015 -0.00011 -0.00012 -0.00014 -0.00010 -0.00013 -0.00015 -0.00011 -0.00026 -0.00027 -0.00025 -0.00030 -0.00031 -0.00029 -0.00029 -0.00030 -0.00028 -0.00014 -0.00013 -0.00013 -0.00013 -0.00012 -0.00011 -0.00014 -0.00013 -0.00013 0.00041 0.00043 0.00040 0.00036 0.00038 0.00035 0.00040 0.00041 0.00038 -0.00000 0.00003 0.00001 0.00004 -0.00006 -0.00002 0.00003 0.00006 -0.00000 0.00002 -0.00003 -0.00005 0.00000 -0.00002 0.00000 -0.00001 -0.00002 -0.00003 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00003 0.00000 -0.00002 0.00001 0.00003 0.00002 0.00003 0.00000 -0.00004 -0.00001 0.00000 -0.00002 -0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00003 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00002 0.00002 -0.00000 -0.00003 0.00002 -0.00002 -0.00002 0.00003 -0.00001 0.00002 -0.00002 -0.00001 -0.00002 0.00003 0.00003 -0.00002 -0.00002 -0.00000 -0.00001 0.00003 0.00002 -0.00001 -0.00001 -0.00001 -0.00000 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00003 -0.00004 -0.00002 0.00004 -0.00004 0.00001 0.00005 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00004 -0.00001 -0.00001 -0.00004 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00003 0.00002 0.00001 0.00004 -0.00004 -0.00005 -0.00007 -0.00017 -0.00018 -0.00020 -0.00000 0.00006 0.00004 0.00014 0.00020 0.00018 -0.00010 -0.00005 -0.00025 -0.00019 -0.00006 -0.00002 -0.00002 -0.00007 -0.00004 -0.00003 -0.00004 -0.00000 -0.00000 -0.00013 -0.00015 -0.00011 -0.00012 -0.00014 -0.00010 -0.00013 -0.00015 -0.00011 -0.00026 -0.00027 -0.00025 -0.00030 -0.00031 -0.00029 -0.00029 -0.00030 -0.00028 -0.00014 -0.00013 -0.00013 -0.00013 -0.00012 -0.00011 -0.00014 -0.00013 -0.00013 0.00041 0.00043 0.00040 0.00036 0.00038 0.00035 0.00040 0.00041 0.00038 -0.00000 0.00003 0.00001 0.00004 -0.00006 -0.00002 0.00003 0.00006 -0.00000 0.00002 -0.00003 -0.00005 0.00000 -0.00002 0.00000 -0.00001 -0.00002 -0.00003 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00003 0.00000 -0.00002 0.00001 0.00003 0.00002 0.00003 3.45779 3.49437 2.33054 2.81634 2.78899 2.54886 2.93213 2.89238 2.05832 2.90179 2.90056 2.07248 2.06141 2.06589 2.06367 2.06341 2.07062 2.06671 2.06652 2.06706 2.06466 2.88699 2.05757 2.06165 2.06300 2.06688 2.06489 2.84616 2.06388 2.05674 2.64167 2.64784 2.63771 2.04817 2.63114 2.05040 2.63367 2.04913 2.64070 2.04927 2.04893 1.71615 2.05571 2.06462 2.14941 1.93350 1.93034 1.84244 1.98403 1.87798 1.88868 1.92907 1.95504 1.88492 1.91924 1.88308 1.89035 1.91979 1.95560 1.92915 1.88281 1.88052 1.89378 1.96293 1.93124 1.92221 1.88674 1.87723 1.88074 1.92231 1.93533 1.96038 1.88252 1.87767 1.88289 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 1.89532 2.10229 2.10694 2.07374 2.10563 2.08451 2.09295 2.10581 2.08512 2.09218 2.09691 2.08938 2.09685 2.09668 2.09107 2.09543 2.08752 2.09861 2.09705 -0.51202 2.63328 -1.14644 3.03510 1.02786 -1.21183 1.00434 3.04337 1.75998 -2.30703 -0.26800 -1.83547 0.28310 2.28466 1.48478 -2.67984 -0.67827 -3.04227 0.10328 -0.08020 3.06536 -3.01109 -0.86431 1.21587 1.08586 -3.05055 -0.97036 -1.00523 1.14154 -3.06146 2.97619 -1.21281 0.90174 -1.11908 0.97511 3.08965 0.96594 3.06013 -1.10851 -1.09543 1.01660 3.09416 3.02031 -1.15085 0.92671 0.96193 3.07396 -1.13167 -3.13776 -1.05534 1.05289 -0.98543 1.09699 -3.07797 1.06844 -3.13233 -1.02409 1.05062 3.13775 -1.06146 -1.04362 1.04351 3.12748 -3.08642 -0.99929 1.08468 1.97327 -1.14569 -2.29597 0.86826 -0.16985 2.99438 -3.11043 0.01646 0.00895 3.13583 3.11019 -0.01908 -0.00912 -3.13839 0.00022 3.13187 -3.12660 0.00505 0.00013 -3.13926 3.12936 -0.01003 -0.00932 3.13379 -3.14092 0.00218 0.00914 -3.13397 -3.13466 0.00542 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.001139 0.000248 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.067989e-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 1.8492 1.2333 1.4903 1.4759 1.3488 1.5516 1.5306 1.0892 1.5356 1.5349 1.0967 1.0908 1.0932 1.092 1.0919 1.0957 1.0937 1.0935 1.0938 1.0926 1.5277 1.0888 1.091 1.0917 1.0937 1.0927 1.5061 1.0922 1.0884 1.3979 1.4012 1.3958 1.0838 1.3923 1.085 1.3937 1.0844 1.3974 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 98.3278 117.7848 118.295 123.1515 110.7804 110.5992 105.5641 113.6782 107.599 108.2147 110.529 112.0136 107.9983 109.9627 107.8934 108.3097 109.9974 112.0461 110.5301 107.8782 107.7467 108.5058 112.4683 110.6505 110.1334 108.1027 107.5581 107.7588 110.1404 110.8842 112.3222 107.8607 107.5827 107.8821 114.0005 107.0896 108.8012 109.5836 110.5911 106.448 118.8439 116.3135 124.8422 111.1663 109.3308 111.7468 108.3546 108.2095 107.9192 112.8904 102.982 108.5782 111.5366 111.8174 108.5964 120.452 120.7187 118.8169 120.6432 119.4336 119.9177 120.654 119.468 119.8742 120.1441 119.7128 120.1407 120.1309 119.8101 120.0589 119.6066 120.2415 120.1518 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -29.3353 150.8742 -65.687 173.8977 58.8898 -69.4305 57.5476 174.3765 100.8493 -132.1726 -15.3437 -105.1648 16.217 130.8995 85.0633 -153.555 -38.8724 -174.3035 5.9201 -4.5807 175.6429 -172.5193 -49.5203 69.6656 62.2195 -174.7816 -55.5957 -57.5933 65.4056 -175.4084 170.5306 -69.4802 51.6722 -64.1115 55.8777 177.0301 55.3516 175.3408 -63.5068 -62.7483 58.2624 177.2969 173.0681 -65.9212 53.1133 55.1311 176.1418 -64.8237 -179.7722 -60.459 60.3335 -56.4536 62.8596 -176.3479 61.2254 -179.4615 -58.6689 60.1726 179.7554 -60.8401 -59.816 59.7668 179.1713 -176.8616 -57.2788 62.1257 113.06 -65.6448 -131.5499 49.7454 -9.7285 171.5668 -178.2165 0.9395 0.5126 179.6686 178.2028 -1.0902 -0.5228 -179.8158 0.0125 179.4435 -179.1395 0.2915 0.0081 -179.8654 179.2982 -0.5753 -0.5333 179.5545 -179.9618 0.126 0.523 -179.5646 -179.6037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1537.8250599039 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 -0.0483924548 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.654503 0.000000 2.712085 2.289311 0.000000 4.112382 2.778650 1.490341 0.000000 4.880749 3.662020 2.503896 1.551621 0.000000 5.101569 3.992094 2.483725 1.530578 2.580251 0.000000 6.282374 4.627236 3.852445 2.537029 1.535554 3.077282 0.000000 4.514042 3.402536 2.906006 2.559080 1.534921 3.934358 2.514613 0.000000 2.996611 3.637018 1.475880 2.539685 3.150369 3.021767 4.588432 3.611760 0.000000 1.829781 1.233278 1.348799 2.438455 3.368523 3.587081 4.629233 3.246675 2.484891 0.000000 3.449820 4.446942 2.519216 3.527663 4.457129 3.456092 5.759106 5.091584 1.527744 3.314867 0.000000 1.849161 2.884170 3.992495 5.121809 5.649071 6.366329 6.903340 4.841346 4.587671 2.783455 5.267564 0.000000 2.802572 3.242618 4.237161 5.142492 5.249303 6.565684 6.430367 4.109729 4.837582 3.228714 5.863714 1.506122 0.000000 3.817075 3.204839 4.612355 5.149507 5.110543 6.646825 6.022087 3.850135 5.499879 3.627489 6.651778 2.521243 1.397908 0.000000 3.363164 4.332558 4.731014 5.689159 5.536746 7.084857 6.797568 4.315043 4.960375 4.016976 6.049597 2.527393 1.401175 2.409499 0.000000 4.960553 4.261139 5.373797 5.689725 5.265798 7.220037 5.999876 3.808642 6.176446 4.633465 7.489156 3.807498 2.427242 1.395819 2.784878 0.000000 4.617220 5.162079 5.474247 6.181634 5.680323 7.624223 6.778652 4.278537 5.698884 4.942508 6.956919 3.808961 2.427187 2.785023 1.392335 2.412328 0.000000 5.292232 5.133493 5.763239 6.180097 5.546410 7.685509 6.386234 4.027026 6.265119 5.206713 7.626277 4.313953 2.808190 2.417521 2.417569 1.393670 1.397394 0.000000 4.267879 2.268559 2.068482 1.089213 2.148464 2.138052 2.720160 2.811836 3.411239 2.444132 4.301716 4.985006 5.038047 4.824899 5.814211 5.427565 6.322917 6.147014 0.000000 5.159680 4.449878 2.805731 2.159139 1.096705 2.770637 2.143718 2.148583 2.902874 3.892393 4.181357 6.130371 5.734656 5.790513 5.792738 5.898653 5.900402 5.949019 3.041764 0.000000 6.051270 4.588489 3.422442 2.162076 2.860510 1.090848 2.769267 4.291991 4.066816 4.413855 4.533743 7.170438 7.278577 7.179381 7.847049 7.648374 8.277811 8.181657 2.439513 3.161914 0.000000 5.409649 4.756640 2.838916 2.189501 2.829294 1.093217 3.429060 4.232253 2.821031 4.123054 3.152862 6.829629 6.987765 7.205093 7.314448 7.711219 7.812245 7.998740 3.064597 2.574244 1.765581 0.000000 4.961795 3.964693 2.676915 2.169699 3.521716 1.092045 4.074544 4.721764 3.232560 3.576662 3.239674 6.313495 6.756344 6.921055 7.389198 7.670507 8.094088 8.222973 2.500590 3.760081 1.763157 1.773567 0.000000 6.853603 5.266646 4.239888 2.832264 2.198125 2.784884 1.091908 3.482040 4.834061 5.187662 5.798990 7.668921 7.330124 7.002971 7.700401 7.059251 7.752104 7.436014 3.123017 2.479211 2.208272 3.016146 3.794276 0.000000 6.378517 4.337814 4.110603 2.770732 2.178366 3.420321 1.095720 2.812224 5.121814 4.629026 6.253614 6.799552 6.353685 5.759194 6.912815 5.773941 6.926175 6.378728 2.500878 3.062451 2.996314 4.046219 4.249630 1.770982 0.000000 6.940864 5.405646 4.658546 3.489868 2.170279 4.084719 1.093656 2.700302 5.253961 5.396217 6.524583 7.437746 6.765347 6.290249 6.976673 6.024134 6.738966 6.256811 3.712763 2.507913 3.786026 4.275437 5.117940 1.763191 1.768530 0.000000 5.435150 4.450767 3.926506 3.506044 2.169729 4.739991 2.726187 1.093549 4.426714 4.307052 5.934958 5.643042 4.699684 4.352962 4.674026 3.955695 4.307687 3.925783 3.793802 2.489676 4.979035 4.908395 5.627533 3.712716 3.138229 2.452594 0.000000 4.573811 2.947018 3.223637 2.818918 2.179333 4.271443 2.789250 1.093839 4.249638 3.196207 5.646496 4.582591 3.838469 3.259312 4.336682 3.256322 4.335440 3.829611 2.634014 3.067024 4.524298 4.802893 4.937174 3.821152 2.643295 3.060137 1.768070 0.000000 3.695808 3.219281 2.594844 2.839012 2.196268 4.240870 3.483894 1.092569 3.072743 2.792374 4.577624 4.071516 3.346712 3.421659 3.390860 3.539425 3.509200 3.579432 3.221509 2.505114 4.827765 4.435593 4.896225 4.350189 3.827184 3.710020 1.763916 1.767518 0.000000 4.018387 4.326810 2.075623 2.527707 2.738975 2.798229 4.076450 3.458561 1.088818 3.298675 2.152820 5.489010 5.524594 6.057448 5.522263 6.535264 6.040549 6.525463 3.573528 2.162550 3.731174 2.297566 3.302295 4.210371 4.801118 4.644813 4.097948 4.282613 3.114483 0.000000 2.626753 3.855268 2.099119 3.309038 3.625933 4.042958 5.147692 3.660202 1.090975 2.665614 2.167162 4.105679 4.242742 5.086160 4.132782 5.719337 4.888058 5.631957 4.090678 3.348171 5.052484 3.843235 4.289488 5.549348 5.683498 5.665475 4.371864 4.329165 2.846647 1.745976 0.000000 4.224155 4.704098 2.801870 3.416300 4.505673 2.893966 5.603011 5.413406 2.174903 3.731452 1.091687 5.996648 6.616228 7.259281 6.928126 8.097156 7.799105 8.343687 4.153585 4.270410 3.901813 2.579035 2.497856 5.459737 6.068715 6.457896 6.276040 5.920777 5.100233 2.503679 3.077590 0.000000 4.135289 5.440630 3.444804 4.405296 5.112178 4.257960 6.422134 5.721777 2.153256 4.259565 1.093740 5.948228 6.481039 7.373563 6.456505 8.135325 7.311248 8.106826 5.273343 4.629526 5.299307 3.719086 4.135999 6.417684 7.037642 7.086982 6.444977 6.402202 5.139659 2.476936 2.477380 1.772014 0.000000 2.902661 4.257766 2.816021 4.034687 5.112266 4.114720 6.443944 5.561742 2.182879 3.169086 1.092685 4.742093 5.583862 6.467284 5.882285 7.458869 6.954564 7.675675 4.605011 5.001870 5.186891 4.030543 3.697743 6.567831 6.802186 7.250867 6.480909 5.965706 4.956993 3.072971 2.543426 1.769538 1.767949 0.000000 2.349375 3.921770 4.859909 6.095314 6.631751 7.271849 7.937343 5.816016 5.240108 3.716124 5.747263 1.092152 2.160759 3.308964 2.789374 4.502438 4.132436 4.835955 6.019361 7.025316 8.129680 7.665837 7.158327 8.687323 7.874214 8.452044 6.564972 5.621643 4.963620 6.183984 4.640120 6.557079 6.306840 5.102410 0.000000 2.426184 2.597044 4.244691 5.208528 5.884604 6.414481 6.994092 5.159298 5.096272 2.910025 5.699149 1.088377 2.161343 2.632980 3.431862 4.025499 4.586143 4.826494 4.854919 6.514246 7.129802 7.027221 6.266947 7.742089 6.729407 7.603911 6.025281 4.700693 4.573275 6.006923 4.812434 6.278301 6.504312 5.121138 1.770734 0.000000 4.014186 2.837223 4.691592 5.105492 5.274384 6.544285 6.047523 4.193771 5.787476 3.594166 6.836603 2.717126 2.148945 1.083844 3.392138 2.152235 3.868836 3.398378 4.570470 6.092152 6.999869 7.240874 6.717700 6.985467 5.611755 6.431538 4.818249 3.401859 3.950201 6.392810 5.546777 7.323029 7.670037 6.588404 3.574808 2.376194 0.000000 3.211978 4.815426 4.899215 6.041591 5.993743 7.318603 7.368957 4.936441 4.844620 4.269498 5.757067 2.726955 2.153221 3.392945 1.085024 3.869883 2.149614 3.399867 6.296388 6.098538 8.178472 7.435592 7.554874 8.190670 7.585709 7.590210 5.329334 5.114646 3.905252 5.464746 3.891058 6.729455 6.022882 5.528163 2.670763 3.777082 4.288585 0.000000 5.824423 4.695027 5.960492 6.040527 5.542651 7.547966 6.012339 4.130244 6.895422 5.260472 8.233022 4.670457 3.405710 2.150472 3.869205 1.084352 3.397528 2.153087 5.645777 6.277827 7.834631 8.116461 8.035133 7.089274 5.642064 5.967162 4.171586 3.400362 4.133993 7.182732 6.552797 8.746008 8.934922 8.241940 5.413050 4.698530 2.473860 4.954202 0.000000 5.302062 6.100206 6.127101 6.853513 6.235214 8.231830 7.345392 4.886658 6.125952 5.744538 7.360977 4.674496 3.406909 3.869438 2.148438 3.396453 1.084427 2.155635 7.119553 6.287387 8.907683 8.293571 8.750166 8.284562 7.613901 7.206480 4.757184 5.118336 4.093586 6.371835 5.225190 8.256088 7.567179 7.420993 4.860131 5.540094 4.953253 2.471897 4.296125 0.000000 6.323339 6.054556 6.578001 6.846955 6.012462 8.328310 6.686150 4.486099 7.037405 6.142773 8.455032 5.398087 3.892417 3.401300 3.400220 2.154066 2.156470 1.084245 6.836272 6.363713 8.743848 8.599523 8.957351 7.747414 6.705140 6.381908 4.123124 4.337948 4.196371 7.167967 6.417130 9.150482 8.889230 8.589778 5.902764 5.891440 4.295218 4.295169 2.484226 2.485187 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:-.4042,-2.3329,-.1539;.2488,-.4091,-1.8624;1.63,-.5427,-.0416;2.3833,.6758,-.4526;1.9636,1.8981,.4062;3.8899,.4062,-.4432;2.601,3.1841,-.1398;.4385,2.0571,.474;1.9372,-1.1293,1.2774;.5789,-.9285,-.7937;2.7637,-2.4124,1.2096;-2.0375,-1.8735,-.8893;-2.5976,-.5963,-.3205;-2.7208,.5422,-1.1222;-2.979,-.519,1.0255;-3.2047,1.7383,-.5898;-3.4618,.673,1.5592;-3.5712,1.809,.753;2.0794,.8748,-1.4794;2.3394,1.7418,1.4246;4.4211,1.2412,-.9021;4.2776,.2785,.571;4.1217,-.4925,-1.0186;3.6916,3.1618,-.0925;2.3087,3.3475,-1.1831;2.2631,4.0473,.4405;.1773,2.9279,1.0819;.0172,2.2064,-.5243;-.0502,1.1864,.9176;2.4803,-.3749,1.8444;1.0019,-1.3031,1.8114;3.7262,-2.2362,.7256;2.9498,-2.7771,2.2238;2.2438,-3.2002,.6591;-2.6671,-2.7316,-.6441;-1.9283,-1.8209,-1.9709;-2.4236,.4951,-2.1635;-2.8851,-1.3955,1.6582;-3.2855,2.6148,-1.2231;-3.7511,.718,2.6034;-3.9405,2.7393,1.1699; 0.5165735 0.2916453 0.2252191 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 -1113.91802995939 -1113.91802996 1 1.110001080530e+03 -5.686157934360e+03 1.924451228578e+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 4.56D+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. 95 vectors produced by pass 5 Test12= 3.38D-14 1.00D-09 XBig12= 2.04D-09 3.21D-06. 26 vectors produced by pass 6 Test12= 3.38D-14 1.00D-09 XBig12= 2.53D-12 1.16D-07. 3 vectors produced by pass 7 Test12= 3.38D-14 1.00D-09 XBig12= 2.87D-15 3.84D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-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. 291.948 -10.336 317.424 -1.836 -8.962 298.544 284.127 -10.409 329.102 -1.895 -14.812 318.971 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT81967.700S 2022-11-15T18:03:33.000 -88.85365 -19.10526 -14.35063 -10.29955 -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 -7.94021 -5.90392 -5.90017 -5.89431 -1.05487 -0.94607 -0.86430 -0.81154 -0.79873 -0.75719 -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 -0.46834 -0.46517 -0.45552 -0.44526 -0.43775 -0.43245 -0.42321 -0.41944 -0.41401 -0.40720 -0.40548 -0.39610 -0.38324 -0.38175 -0.37863 -0.37204 -0.36350 -0.35809 -0.35421 -0.34648 -0.34487 -0.33720 -0.33159 -0.32602 -0.31855 -0.27524 -0.26148 -0.25713 -0.25308 -0.23974 -0.02655 -0.01522 -0.00720 0.00665 0.01200 0.01755 0.02038 0.02633 0.03273 0.03401 0.03907 0.04257 0.04365 0.05339 0.05615 0.05930 0.06221 0.06451 0.06596 0.07161 0.07770 0.07911 0.08550 0.08684 0.08865 0.09517 0.09686 0.09985 0.10398 0.10956 0.11117 0.11412 0.11810 0.12085 0.12464 0.12676 0.13377 0.13959 0.14011 0.14445 0.14489 0.15151 0.15464 0.15952 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 0.20206 0.20407 0.20749 0.20963 0.21243 0.21311 0.21921 0.22029 0.22454 0.22574 0.23104 0.23251 0.23484 0.23535 0.23928 0.24193 0.24517 0.24626 0.25103 0.25481 0.25551 0.26266 0.26491 0.26724 0.26976 0.27666 0.27871 0.27981 0.28602 0.28866 0.28945 0.29454 0.29860 0.30202 0.30600 0.30880 0.31717 0.32023 0.32362 0.33024 0.33066 0.33607 0.33968 0.34273 0.34678 0.34923 0.35522 0.35969 0.36776 0.37121 0.38194 0.39523 0.39755 0.40648 0.41353 0.41576 0.42492 0.43361 0.43812 0.44490 0.44500 0.45729 0.47183 0.47332 0.48855 0.49526 0.51512 0.51557 0.52829 0.53439 0.54081 0.54094 0.54910 0.56011 0.56070 0.57302 0.57868 0.58128 0.58802 0.59227 0.59863 0.60203 0.60664 0.60945 0.61786 0.62533 0.63156 0.63949 0.64420 0.65651 0.65870 0.66839 0.67241 0.67759 0.67962 0.68667 0.69473 0.69818 0.70174 0.70630 0.71037 0.71229 0.71413 0.71964 0.72155 0.73207 0.73333 0.73745 0.73845 0.74417 0.75010 0.75744 0.76194 0.76658 0.77281 0.77924 0.78465 0.79029 0.80012 0.80133 0.81159 0.81968 0.82132 0.83376 0.83669 0.84612 0.85178 0.85965 0.87102 0.87474 0.88399 0.88606 0.89196 0.90496 0.90759 0.93688 0.94303 0.95079 0.97069 0.98148 0.98671 1.00779 1.01071 1.02427 1.03362 1.03572 1.04045 1.04961 1.05676 1.07729 1.08660 1.10093 1.10830 1.11135 1.12104 1.12970 1.14048 1.14858 1.15922 1.16335 1.17647 1.21225 1.22731 1.24696 1.27271 1.28530 1.30212 1.30810 1.31820 1.33152 1.33684 1.37576 1.38613 1.40439 1.40674 1.43492 1.44184 1.44830 1.46619 1.48117 1.48706 1.49276 1.50168 1.50805 1.52287 1.53004 1.54009 1.54633 1.54915 1.55467 1.56499 1.56973 1.57241 1.57680 1.58692 1.59645 1.60235 1.60686 1.61286 1.62438 1.62966 1.63749 1.64329 1.64955 1.65115 1.66091 1.66454 1.66812 1.67590 1.68190 1.69386 1.69436 1.70590 1.72480 1.73614 1.74050 1.75332 1.76828 1.77009 1.78088 1.78886 1.79093 1.79698 1.80430 1.80855 1.82005 1.82550 1.83933 1.84658 1.85075 1.86005 1.87005 1.87708 1.89589 1.90660 1.91372 1.91526 1.92261 1.93387 1.94220 1.95236 1.95525 1.96064 1.97067 1.98078 2.00426 2.01298 2.01510 2.04480 2.05317 2.06066 2.08258 2.08946 2.09452 2.10725 2.11424 2.12557 2.13253 2.15418 2.18832 2.19398 2.20613 2.21102 2.22345 2.23544 2.24656 2.26397 2.29958 2.31483 2.32528 2.33631 2.35153 2.37343 2.38157 2.38487 2.39193 2.42085 2.42399 2.43066 2.43911 2.45683 2.46622 2.48520 2.49302 2.51487 2.52028 2.52135 2.52404 2.53473 2.54389 2.55946 2.56710 2.57613 2.59092 2.59694 2.60721 2.61950 2.63239 2.64217 2.64702 2.65501 2.66044 2.66913 2.68439 2.69833 2.71093 2.71634 2.72311 2.73279 2.73454 2.74186 2.74651 2.76121 2.77615 2.78107 2.79022 2.79603 2.79735 2.80578 2.81853 2.83778 2.84176 2.85701 2.86527 2.86987 2.89243 2.89820 2.91456 2.92911 2.93342 2.94034 2.95321 2.95826 2.96241 2.97641 2.99931 3.00437 3.02120 3.03358 3.06315 3.09826 3.11531 3.15591 3.17627 3.18545 3.19852 3.24978 3.28331 3.30725 3.33773 3.34881 3.37681 3.40101 3.46911 3.49807 3.51705 3.52251 3.55254 3.63032 3.66144 3.69105 3.70862 3.79093 3.79772 3.81225 3.81702 3.82228 3.82995 3.83693 3.85779 3.86326 3.88209 3.98978 3.99568 4.01975 4.03851 4.06483 4.15466 4.15891 4.17618 4.25852 4.29637 4.31041 4.36009 4.84645 4.86932 4.90805 5.13961 5.27016 5.78376 8.00825 17.38826 17.52695 17.55904 23.64299 23.80262 23.86120 23.87464 23.88398 23.91292 23.96735 23.97338 23.98622 23.99925 24.01394 24.01732 24.07687 24.09950 24.19419 35.55779 50.01964 189.19287 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 0.255968 -0.396158 0.379935 -0.437136 0.564072 -0.635987 -0.735117 -0.653265 -0.220509 -0.239796 -0.547118 -0.737413 1.278145 -0.270195 -0.880426 -0.245019 -0.263589 -0.170264 0.184753 0.158508 0.165892 0.183335 0.169652 0.151088 0.160408 0.151803 0.152995 0.167240 0.166635 0.198723 0.198558 0.159073 0.163846 0.153813 0.235948 0.227172 0.156832 0.161040 0.162029 0.163053 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 0.255968 -0.396158 0.379935 -0.252383 0.722580 -0.117108 -0.271819 -0.166395 0.176772 -0.239796 -0.070386 -0.274293 1.278145 -0.113364 -0.719385 -0.082990 -0.100535 -0.008788 -0.00000 8.59785778e-01 3.12196580e-01 1.63696944e+00 2.91948209e+02 -1.03357684e+01 3.17424396e+02 -1.83567289e+00 -8.96226754e+00 2.98543992e+02 -3.2038 0.0012 0.0015 0.0015 2.6305 9.1853 17.3422 30.5795 44.0716 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 17.1047 30.5546 43.9708 53.7230 63.8894 97.5673 121.6308 131.8775 135.1493 155.2291 197.8361 212.1048 226.3324 231.9406 252.6568 267.8924 294.3545 311.6657 343.9794 352.8822 354.8973 408.4851 412.9961 420.8123 446.6515 480.0590 485.9790 522.6908 569.9056 581.9313 631.8060 672.3413 675.3508 683.8549 707.3668 774.3126 778.9326 805.3308 816.4169 854.0670 859.3024 888.4651 925.6769 936.2016 942.6247 960.1883 972.4471 990.5472 998.0007 1008.6982 1014.4685 1047.0048 1052.5139 1085.2089 1098.3143 1104.0804 1122.8066 1144.6833 1175.7120 1179.6627 1184.2492 1195.7199 1198.7820 1207.6399 1219.8424 1269.6265 1280.0769 1318.9478 1337.0555 1346.1874 1355.4109 1356.8228 1378.8161 1397.9642 1402.1395 1410.4454 1411.2707 1417.1329 1430.7424 1453.5915 1473.9973 1475.3904 1477.5709 1479.2994 1482.7249 1485.1670 1488.2223 1493.3430 1503.1567 1511.0350 1519.9318 1609.5000 1618.3064 1637.6315 3010.3633 3017.3527 3025.8371 3033.5909 3037.8288 3072.1097 3072.7795 3077.4164 3087.4865 3093.5497 3094.9515 3095.4814 3097.8384 3107.1977 3111.6761 3118.3995 3127.2852 3136.1137 3162.1146 3167.9879 3176.4897 3183.8762 3192.0765 3.8927 4.5119 3.1314 3.1405 3.7485 4.9239 2.6943 5.4172 4.1613 4.0097 1.1984 1.7062 1.8678 1.3706 1.2212 2.5551 2.4520 3.8922 2.2531 2.2686 2.0721 2.5281 2.8284 2.4470 4.8357 3.6221 3.8084 4.4465 4.5035 3.3106 6.2975 8.0237 4.5884 4.0380 1.6891 2.0631 2.2323 1.2964 4.3696 1.2586 2.5975 1.6919 2.1452 1.4899 1.1645 1.9825 1.4362 1.3840 1.3214 1.3154 5.8830 2.2174 2.0677 2.3843 1.5798 1.8438 1.9504 2.3114 1.1088 1.1486 1.8057 2.0387 1.1407 3.2904 2.6919 1.5780 1.6247 1.3560 4.8227 1.3418 1.2892 1.2716 1.3650 1.2428 1.2860 1.2472 1.2344 1.2414 1.5465 1.1495 1.0481 1.0413 2.0384 1.0494 1.0588 1.0524 1.0594 1.0473 1.0492 1.1136 2.2246 9.0748 5.5716 5.6268 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 0.0276 0.0452 0.0564 0.0434 0.0459 0.1080 0.1252 0.2228 0.1571 0.1664 0.1538 0.2485 0.2842 0.2553 0.5684 0.4918 0.5299 0.7157 0.8618 0.6605 1.4811 2.1370 1.2330 1.1126 0.4980 0.7288 0.7980 0.4954 1.7160 0.5409 1.1301 0.7869 1.0830 0.7694 0.6097 1.0769 0.8002 0.8001 0.7755 0.7885 3.5672 1.4322 1.3495 1.6544 1.1228 1.3242 1.4487 1.7844 0.9031 0.9418 1.4921 1.7174 0.9658 2.8273 2.3601 1.4987 1.5686 1.3898 5.0797 1.4327 1.3954 1.3793 1.5289 1.4310 1.4896 1.4619 1.4486 1.4689 1.8652 1.4311 1.3417 1.3355 2.6220 1.3530 1.3715 1.3677 1.3824 1.3761 1.3968 1.4981 3.0279 13.8507 8.5971 8.8909 5.7740 5.5741 5.5879 5.6169 5.6419 5.9081 5.9319 6.1391 6.1862 6.1851 6.2178 6.2195 6.2135 6.2421 6.2473 6.2924 6.3530 6.3986 6.4017 6.4330 6.4900 6.5369 6.5937 0.0319 2.0098 0.6386 0.6231 0.1994 8.4194 0.2156 1.3485 1.6415 3.7658 0.7196 2.1702 0.8634 1.3925 0.4424 13.7737 4.3538 2.8774 1.8827 2.4436 6.8443 7.7255 0.3248 1.8923 4.1564 13.5755 3.3976 21.3338 19.7627 3.0812 2.7200 19.7798 66.3877 45.8786 96.9836 29.6688 6.2731 30.9995 3.4467 0.3701 47.5707 8.0123 4.3382 3.2723 5.3902 10.8946 1.8439 0.2172 14.9221 0.1457 0.2688 11.9985 23.5457 49.1064 17.1643 28.7343 214.1470 12.2937 0.0442 3.0418 7.6261 13.2040 0.6229 108.6295 1.8223 108.6011 109.6679 10.5800 1.2138 2.5998 5.4453 77.6426 10.4298 6.4412 35.6057 3.2871 39.0176 7.9926 145.5161 18.8742 2.5051 9.2911 14.4699 16.9727 5.1369 10.8407 1.9515 15.7151 16.4225 25.8082 19.5021 1007.7994 1.3738 5.8266 33.5394 55.2781 46.9835 21.5853 32.6479 10.7622 13.0667 42.9881 94.1720 28.7899 24.6618 40.5215 59.9283 20.0534 60.4702 62.2281 42.6737 5.8215 3.8446 0.6805 20.6881 39.7808 13.1027 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 -0.09 -0.06 -0.08 0.19 0.12 0.04 -0.07 -0.03 -0.13 0.22 0.15 -0.01 0.09 0.08 -0.09 -0.06 0.04 0.04 -0.03 -0.04 0.06 -0.06 0.07 0.01 -0.02 0.02 -0.01 -0.03 0.07 -0.03 -0.11 0.04 0.05 -0.15 0.03 0.10 -0.12 -0.01 0.12 -0.07 -0.09 0.14 -0.09 -0.06 0.13 -0.02 -0.09 0.11 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 -0.21 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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:-.4719,2.2866,.1757;.2932,.3994,1.8785;1.6689,.6254,.0626;2.4944,-.5463,.471;2.1532,-1.7884,-.394;3.9816,-.1846,.4675;2.8668,-3.0351,.1487;.6409,-2.0406,-.4674;1.9433,1.2353,-1.253;.5938,.9426,.8129;2.6891,2.5664,-1.1774;-2.076,1.7246,.904;-2.5549,.4178,.3283;-2.6101,-.7295,1.125;-2.9268,.3229,-1.0193;-3.018,-1.9508,.5862;-3.3339,-.8942,-1.5593;-3.3756,-2.0382,-.758;2.2004,-.768,1.496;2.5216,-1.605,-1.4106;4.5619,-.9873,.9247;4.3637,-.029,-.5449;4.1561,.7242,1.0473;3.9542,-2.9457,.105;2.5821,-3.2206,1.1904;2.5844,-3.915,-.4361;.4356,-2.9232,-1.0795;.2267,-2.2197,.529;.1009,-1.1997,-.909;2.5334,.5181,-1.8214;1.0006,1.3536,-1.7893;3.6592,2.4477,-.6911;2.8555,2.9462,-2.1895;2.1202,3.3185,-.6254;-2.7563,2.5434,.6603;-1.9669,1.6742,1.9857;-2.3194,-.6686,2.1674;-2.8851,1.2062,-1.648;-3.0466,-2.8332,1.2157;-3.6168,-.9525,-2.6045;-3.6858,-2.9876,-1.1799; 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:-.4719,2.2866,.1757;.2932,.3994,1.8785;1.6689,.6254,.0626;2.4944,-.5463,.471;2.1532,-1.7884,-.394;3.9816,-.1846,.4675;2.8668,-3.0351,.1487;.6409,-2.0406,-.4674;1.9433,1.2353,-1.253;.5938,.9426,.8129;2.6891,2.5664,-1.1774;-2.076,1.7246,.904;-2.5549,.4178,.3283;-2.6101,-.7295,1.125;-2.9268,.3229,-1.0193;-3.018,-1.9508,.5862;-3.3339,-.8942,-1.5593;-3.3756,-2.0382,-.758;2.2004,-.768,1.496;2.5216,-1.605,-1.4106;4.5619,-.9873,.9247;4.3637,-.029,-.5449;4.1561,.7242,1.0473;3.9542,-2.9457,.105;2.5821,-3.2206,1.1904;2.5844,-3.915,-.4361;.4356,-2.9232,-1.0795;.2267,-2.2197,.529;.1009,-1.1997,-.909;2.5334,.5181,-1.8214;1.0006,1.3536,-1.7893;3.6592,2.4477,-.6911;2.8555,2.9462,-2.1895;2.1202,3.3185,-.6254;-2.7563,2.5434,.6603;-1.9669,1.6742,1.9857;-2.3194,-.6686,2.1674;-2.8851,1.2062,-1.648;-3.0466,-2.8332,1.2157;-3.6168,-.9525,-2.6045;-3.6858,-2.9876,-1.1799; 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 CONF24 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 1537.8250599039 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 -0.0483924548 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.654503 0.000000 2.712085 2.289311 0.000000 4.112382 2.778650 1.490341 0.000000 4.880749 3.662020 2.503896 1.551621 0.000000 5.101569 3.992094 2.483725 1.530578 2.580251 0.000000 6.282374 4.627236 3.852445 2.537029 1.535554 3.077282 0.000000 4.514042 3.402536 2.906006 2.559080 1.534921 3.934358 2.514613 0.000000 2.996611 3.637018 1.475880 2.539685 3.150369 3.021767 4.588432 3.611760 0.000000 1.829781 1.233278 1.348799 2.438455 3.368523 3.587081 4.629233 3.246675 2.484891 0.000000 3.449820 4.446942 2.519216 3.527663 4.457129 3.456092 5.759106 5.091584 1.527744 3.314867 0.000000 1.849161 2.884170 3.992495 5.121809 5.649071 6.366329 6.903340 4.841346 4.587671 2.783455 5.267564 0.000000 2.802572 3.242618 4.237161 5.142492 5.249303 6.565684 6.430367 4.109729 4.837582 3.228714 5.863714 1.506122 0.000000 3.817075 3.204839 4.612355 5.149507 5.110543 6.646825 6.022087 3.850135 5.499879 3.627489 6.651778 2.521243 1.397908 0.000000 3.363164 4.332558 4.731014 5.689159 5.536746 7.084857 6.797568 4.315043 4.960375 4.016976 6.049597 2.527393 1.401175 2.409499 0.000000 4.960553 4.261139 5.373797 5.689725 5.265798 7.220037 5.999876 3.808642 6.176446 4.633465 7.489156 3.807498 2.427242 1.395819 2.784878 0.000000 4.617220 5.162079 5.474247 6.181634 5.680323 7.624223 6.778652 4.278537 5.698884 4.942508 6.956919 3.808961 2.427187 2.785023 1.392335 2.412328 0.000000 5.292232 5.133493 5.763239 6.180097 5.546410 7.685509 6.386234 4.027026 6.265119 5.206713 7.626277 4.313953 2.808190 2.417521 2.417569 1.393670 1.397394 0.000000 4.267879 2.268559 2.068482 1.089213 2.148464 2.138052 2.720160 2.811836 3.411239 2.444132 4.301716 4.985006 5.038047 4.824899 5.814211 5.427565 6.322917 6.147014 0.000000 5.159680 4.449878 2.805731 2.159139 1.096705 2.770637 2.143718 2.148583 2.902874 3.892393 4.181357 6.130371 5.734656 5.790513 5.792738 5.898653 5.900402 5.949019 3.041764 0.000000 6.051270 4.588489 3.422442 2.162076 2.860510 1.090848 2.769267 4.291991 4.066816 4.413855 4.533743 7.170438 7.278577 7.179381 7.847049 7.648374 8.277811 8.181657 2.439513 3.161914 0.000000 5.409649 4.756640 2.838916 2.189501 2.829294 1.093217 3.429060 4.232253 2.821031 4.123054 3.152862 6.829629 6.987765 7.205093 7.314448 7.711219 7.812245 7.998740 3.064597 2.574244 1.765581 0.000000 4.961795 3.964693 2.676915 2.169699 3.521716 1.092045 4.074544 4.721764 3.232560 3.576662 3.239674 6.313495 6.756344 6.921055 7.389198 7.670507 8.094088 8.222973 2.500590 3.760081 1.763157 1.773567 0.000000 6.853603 5.266646 4.239888 2.832264 2.198125 2.784884 1.091908 3.482040 4.834061 5.187662 5.798990 7.668921 7.330124 7.002971 7.700401 7.059251 7.752104 7.436014 3.123017 2.479211 2.208272 3.016146 3.794276 0.000000 6.378517 4.337814 4.110603 2.770732 2.178366 3.420321 1.095720 2.812224 5.121814 4.629026 6.253614 6.799552 6.353685 5.759194 6.912815 5.773941 6.926175 6.378728 2.500878 3.062451 2.996314 4.046219 4.249630 1.770982 0.000000 6.940864 5.405646 4.658546 3.489868 2.170279 4.084719 1.093656 2.700302 5.253961 5.396217 6.524583 7.437746 6.765347 6.290249 6.976673 6.024134 6.738966 6.256811 3.712763 2.507913 3.786026 4.275437 5.117940 1.763191 1.768530 0.000000 5.435150 4.450767 3.926506 3.506044 2.169729 4.739991 2.726187 1.093549 4.426714 4.307052 5.934958 5.643042 4.699684 4.352962 4.674026 3.955695 4.307687 3.925783 3.793802 2.489676 4.979035 4.908395 5.627533 3.712716 3.138229 2.452594 0.000000 4.573811 2.947018 3.223637 2.818918 2.179333 4.271443 2.789250 1.093839 4.249638 3.196207 5.646496 4.582591 3.838469 3.259312 4.336682 3.256322 4.335440 3.829611 2.634014 3.067024 4.524298 4.802893 4.937174 3.821152 2.643295 3.060137 1.768070 0.000000 3.695808 3.219281 2.594844 2.839012 2.196268 4.240870 3.483894 1.092569 3.072743 2.792374 4.577624 4.071516 3.346712 3.421659 3.390860 3.539425 3.509200 3.579432 3.221509 2.505114 4.827765 4.435593 4.896225 4.350189 3.827184 3.710020 1.763916 1.767518 0.000000 4.018387 4.326810 2.075623 2.527707 2.738975 2.798229 4.076450 3.458561 1.088818 3.298675 2.152820 5.489010 5.524594 6.057448 5.522263 6.535264 6.040549 6.525463 3.573528 2.162550 3.731174 2.297566 3.302295 4.210371 4.801118 4.644813 4.097948 4.282613 3.114483 0.000000 2.626753 3.855268 2.099119 3.309038 3.625933 4.042958 5.147692 3.660202 1.090975 2.665614 2.167162 4.105679 4.242742 5.086160 4.132782 5.719337 4.888058 5.631957 4.090678 3.348171 5.052484 3.843235 4.289488 5.549348 5.683498 5.665475 4.371864 4.329165 2.846647 1.745976 0.000000 4.224155 4.704098 2.801870 3.416300 4.505673 2.893966 5.603011 5.413406 2.174903 3.731452 1.091687 5.996648 6.616228 7.259281 6.928126 8.097156 7.799105 8.343687 4.153585 4.270410 3.901813 2.579035 2.497856 5.459737 6.068715 6.457896 6.276040 5.920777 5.100233 2.503679 3.077590 0.000000 4.135289 5.440630 3.444804 4.405296 5.112178 4.257960 6.422134 5.721777 2.153256 4.259565 1.093740 5.948228 6.481039 7.373563 6.456505 8.135325 7.311248 8.106826 5.273343 4.629526 5.299307 3.719086 4.135999 6.417684 7.037642 7.086982 6.444977 6.402202 5.139659 2.476936 2.477380 1.772014 0.000000 2.902661 4.257766 2.816021 4.034687 5.112266 4.114720 6.443944 5.561742 2.182879 3.169086 1.092685 4.742093 5.583862 6.467284 5.882285 7.458869 6.954564 7.675675 4.605011 5.001870 5.186891 4.030543 3.697743 6.567831 6.802186 7.250867 6.480909 5.965706 4.956993 3.072971 2.543426 1.769538 1.767949 0.000000 2.349375 3.921770 4.859909 6.095314 6.631751 7.271849 7.937343 5.816016 5.240108 3.716124 5.747263 1.092152 2.160759 3.308964 2.789374 4.502438 4.132436 4.835955 6.019361 7.025316 8.129680 7.665837 7.158327 8.687323 7.874214 8.452044 6.564972 5.621643 4.963620 6.183984 4.640120 6.557079 6.306840 5.102410 0.000000 2.426184 2.597044 4.244691 5.208528 5.884604 6.414481 6.994092 5.159298 5.096272 2.910025 5.699149 1.088377 2.161343 2.632980 3.431862 4.025499 4.586143 4.826494 4.854919 6.514246 7.129802 7.027221 6.266947 7.742089 6.729407 7.603911 6.025281 4.700693 4.573275 6.006923 4.812434 6.278301 6.504312 5.121138 1.770734 0.000000 4.014186 2.837223 4.691592 5.105492 5.274384 6.544285 6.047523 4.193771 5.787476 3.594166 6.836603 2.717126 2.148945 1.083844 3.392138 2.152235 3.868836 3.398378 4.570470 6.092152 6.999869 7.240874 6.717700 6.985467 5.611755 6.431538 4.818249 3.401859 3.950201 6.392810 5.546777 7.323029 7.670037 6.588404 3.574808 2.376194 0.000000 3.211978 4.815426 4.899215 6.041591 5.993743 7.318603 7.368957 4.936441 4.844620 4.269498 5.757067 2.726955 2.153221 3.392945 1.085024 3.869883 2.149614 3.399867 6.296388 6.098538 8.178472 7.435592 7.554874 8.190670 7.585709 7.590210 5.329334 5.114646 3.905252 5.464746 3.891058 6.729455 6.022882 5.528163 2.670763 3.777082 4.288585 0.000000 5.824423 4.695027 5.960492 6.040527 5.542651 7.547966 6.012339 4.130244 6.895422 5.260472 8.233022 4.670457 3.405710 2.150472 3.869205 1.084352 3.397528 2.153087 5.645777 6.277827 7.834631 8.116461 8.035133 7.089274 5.642064 5.967162 4.171586 3.400362 4.133993 7.182732 6.552797 8.746008 8.934922 8.241940 5.413050 4.698530 2.473860 4.954202 0.000000 5.302062 6.100206 6.127101 6.853513 6.235214 8.231830 7.345392 4.886658 6.125952 5.744538 7.360977 4.674496 3.406909 3.869438 2.148438 3.396453 1.084427 2.155635 7.119553 6.287387 8.907683 8.293571 8.750166 8.284562 7.613901 7.206480 4.757184 5.118336 4.093586 6.371835 5.225190 8.256088 7.567179 7.420993 4.860131 5.540094 4.953253 2.471897 4.296125 0.000000 6.323339 6.054556 6.578001 6.846955 6.012462 8.328310 6.686150 4.486099 7.037405 6.142773 8.455032 5.398087 3.892417 3.401300 3.400220 2.154066 2.156470 1.084245 6.836272 6.363713 8.743848 8.599523 8.957351 7.747414 6.705140 6.381908 4.123124 4.337948 4.196371 7.167967 6.417130 9.150482 8.889230 8.589778 5.902764 5.891440 4.295218 4.295169 2.484226 2.485187 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:-.4042,-2.3329,-.1539;.2488,-.4091,-1.8624;1.63,-.5427,-.0416;2.3833,.6758,-.4526;1.9636,1.8981,.4062;3.8899,.4062,-.4432;2.601,3.1841,-.1398;.4385,2.0571,.474;1.9372,-1.1293,1.2774;.5789,-.9285,-.7937;2.7637,-2.4124,1.2096;-2.0375,-1.8735,-.8893;-2.5976,-.5963,-.3205;-2.7208,.5422,-1.1222;-2.979,-.519,1.0255;-3.2047,1.7383,-.5898;-3.4618,.673,1.5592;-3.5712,1.809,.753;2.0794,.8748,-1.4794;2.3394,1.7418,1.4246;4.4211,1.2412,-.9021;4.2776,.2785,.571;4.1217,-.4925,-1.0186;3.6916,3.1618,-.0925;2.3087,3.3475,-1.1831;2.2631,4.0473,.4405;.1773,2.9279,1.0819;.0172,2.2064,-.5243;-.0502,1.1864,.9176;2.4803,-.3749,1.8444;1.0019,-1.3031,1.8114;3.7262,-2.2362,.7256;2.9498,-2.7771,2.2238;2.2438,-3.2002,.6591;-2.6671,-2.7316,-.6441;-1.9283,-1.8209,-1.9709;-2.4236,.4951,-2.1635;-2.8851,-1.3955,1.6582;-3.2855,2.6148,-1.2231;-3.7511,.718,2.6034;-3.9405,2.7393,1.1699; 0.5165735 0.2916453 0.2252191 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 -1113.91802995935 -1113.91802996 1 1.110001081414e+03 -5.686157933119e+03 1.924451226453e+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. PT784.900S 2022-11-15T18:04:09.000 -88.85365 -19.10526 -14.35063 -10.29955 -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 -7.94021 -5.90392 -5.90017 -5.89431 -1.05487 -0.94607 -0.86430 -0.81154 -0.79873 -0.75719 -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 -0.46834 -0.46517 -0.45552 -0.44526 -0.43775 -0.43245 -0.42321 -0.41944 -0.41401 -0.40720 -0.40548 -0.39610 -0.38324 -0.38175 -0.37863 -0.37204 -0.36350 -0.35809 -0.35421 -0.34648 -0.34487 -0.33720 -0.33159 -0.32602 -0.31855 -0.27524 -0.26148 -0.25713 -0.25308 -0.23974 -0.02655 -0.01522 -0.00720 0.00665 0.01200 0.01755 0.02038 0.02633 0.03273 0.03401 0.03907 0.04257 0.04365 0.05339 0.05615 0.05930 0.06221 0.06451 0.06596 0.07161 0.07770 0.07911 0.08550 0.08684 0.08865 0.09517 0.09686 0.09985 0.10398 0.10956 0.11117 0.11412 0.11810 0.12085 0.12464 0.12676 0.13377 0.13959 0.14011 0.14445 0.14489 0.15151 0.15464 0.15952 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 0.20206 0.20407 0.20749 0.20963 0.21243 0.21311 0.21921 0.22029 0.22454 0.22574 0.23104 0.23251 0.23484 0.23535 0.23928 0.24193 0.24517 0.24626 0.25103 0.25481 0.25551 0.26266 0.26491 0.26724 0.26976 0.27666 0.27871 0.27981 0.28602 0.28866 0.28945 0.29454 0.29860 0.30202 0.30600 0.30880 0.31717 0.32023 0.32362 0.33024 0.33066 0.33607 0.33968 0.34273 0.34678 0.34923 0.35522 0.35969 0.36776 0.37121 0.38194 0.39523 0.39755 0.40648 0.41353 0.41576 0.42492 0.43361 0.43812 0.44490 0.44500 0.45729 0.47183 0.47332 0.48855 0.49526 0.51512 0.51557 0.52829 0.53439 0.54081 0.54094 0.54910 0.56011 0.56070 0.57302 0.57868 0.58128 0.58802 0.59227 0.59863 0.60203 0.60664 0.60945 0.61786 0.62533 0.63156 0.63949 0.64420 0.65651 0.65870 0.66839 0.67241 0.67759 0.67962 0.68667 0.69473 0.69818 0.70174 0.70630 0.71037 0.71229 0.71413 0.71964 0.72155 0.73207 0.73333 0.73745 0.73845 0.74417 0.75010 0.75744 0.76194 0.76658 0.77281 0.77924 0.78465 0.79029 0.80012 0.80133 0.81159 0.81968 0.82132 0.83376 0.83669 0.84612 0.85178 0.85965 0.87102 0.87474 0.88399 0.88606 0.89196 0.90496 0.90759 0.93688 0.94303 0.95079 0.97069 0.98148 0.98671 1.00779 1.01071 1.02427 1.03362 1.03572 1.04045 1.04961 1.05676 1.07729 1.08660 1.10093 1.10830 1.11135 1.12104 1.12970 1.14048 1.14858 1.15922 1.16335 1.17647 1.21225 1.22731 1.24696 1.27271 1.28530 1.30212 1.30810 1.31820 1.33152 1.33684 1.37576 1.38613 1.40439 1.40674 1.43492 1.44184 1.44830 1.46619 1.48117 1.48706 1.49276 1.50168 1.50805 1.52287 1.53004 1.54009 1.54633 1.54915 1.55467 1.56499 1.56973 1.57241 1.57680 1.58692 1.59645 1.60235 1.60686 1.61286 1.62438 1.62966 1.63749 1.64329 1.64955 1.65115 1.66091 1.66454 1.66812 1.67590 1.68190 1.69386 1.69436 1.70590 1.72480 1.73614 1.74050 1.75332 1.76828 1.77009 1.78088 1.78886 1.79093 1.79698 1.80430 1.80855 1.82005 1.82550 1.83933 1.84658 1.85075 1.86005 1.87005 1.87708 1.89589 1.90660 1.91372 1.91526 1.92261 1.93387 1.94220 1.95236 1.95525 1.96064 1.97067 1.98078 2.00426 2.01298 2.01510 2.04480 2.05317 2.06066 2.08258 2.08946 2.09452 2.10725 2.11424 2.12557 2.13253 2.15418 2.18832 2.19398 2.20613 2.21102 2.22345 2.23544 2.24656 2.26397 2.29958 2.31483 2.32528 2.33631 2.35153 2.37343 2.38157 2.38487 2.39193 2.42085 2.42399 2.43066 2.43911 2.45683 2.46622 2.48520 2.49302 2.51487 2.52028 2.52135 2.52404 2.53473 2.54389 2.55946 2.56710 2.57613 2.59092 2.59694 2.60721 2.61950 2.63239 2.64217 2.64702 2.65501 2.66044 2.66913 2.68439 2.69833 2.71093 2.71634 2.72311 2.73279 2.73454 2.74186 2.74651 2.76121 2.77615 2.78107 2.79022 2.79603 2.79735 2.80578 2.81853 2.83778 2.84176 2.85701 2.86527 2.86987 2.89243 2.89820 2.91456 2.92911 2.93342 2.94034 2.95321 2.95826 2.96241 2.97641 2.99931 3.00437 3.02120 3.03358 3.06315 3.09826 3.11531 3.15591 3.17627 3.18545 3.19851 3.24978 3.28331 3.30725 3.33773 3.34881 3.37681 3.40101 3.46911 3.49807 3.51705 3.52251 3.55254 3.63032 3.66144 3.69105 3.70862 3.79093 3.79772 3.81225 3.81702 3.82228 3.82995 3.83693 3.85779 3.86326 3.88209 3.98978 3.99568 4.01975 4.03851 4.06483 4.15466 4.15891 4.17618 4.25852 4.29637 4.31041 4.36009 4.84645 4.86932 4.90805 5.13961 5.27016 5.78376 8.00825 17.38826 17.52695 17.55904 23.64299 23.80262 23.86120 23.87464 23.88398 23.91292 23.96735 23.97338 23.98622 23.99925 24.01394 24.01732 24.07687 24.09950 24.19419 35.55779 50.01964 189.19287 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 0.255968 -0.396158 0.379935 -0.437136 0.564072 -0.635987 -0.735117 -0.653265 -0.220509 -0.239795 -0.547118 -0.737413 1.278145 -0.270195 -0.880425 -0.245019 -0.263589 -0.170264 0.184753 0.158508 0.165892 0.183335 0.169652 0.151088 0.160408 0.151803 0.152995 0.167240 0.166635 0.198723 0.198558 0.159073 0.163846 0.153813 0.235948 0.227172 0.156832 0.161040 0.162029 0.163053 0.161476 -0.00000 2.1854 0.7935 4.1608 4.7663 -108.7424 -114.9880 -119.9516 1.6741 2.4878 -2.2137 5.8183 -0.4273 -5.3910 1.6741 2.4878 -2.2137 63.7604 9.4959 19.5031 -16.2851 -1.1905 11.9012 -6.4529 1.7636 1.6122 -7.1359 -4483.5296 -2260.6706 -794.2475 2.9334 -33.2319 -11.5576 2.1463 3.5097 -13.2853 -1014.3257 -796.2653 -493.0987 7.1725 9.2603 -10.9253 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ23 APULGAR 2022-11-15T00:00:00.000 0 Wavefunction esprocarb CONF24water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1113.91803 RMSD=2.437e-09 Dipole=0.8821191,-0.2518171,-1.6354877 Quadrupole=4.47106,-0.4380351,-4.0330249,-0.937926,-1.7241968,-1.743966 PG=C01 [X(C15H23N1O1S1)] 0 -0.4718850244 2.2866177322 0.175684274 0 0.2931641073 0.3993819974 1.8784541927 0 1.6688686749 0.6253565899 0.0626024771 0 2.4944261449 -0.5463111681 0.4709721644 0 2.1531945449 -1.7884426261 -0.3940119854 0 3.9816461365 -0.184601408 0.4674706431 0 2.866829006 -3.0350814881 0.1487070023 0 0.6409044429 -2.0405955809 -0.4673578432 0 1.9432939119 1.2352695494 -1.2530409347 0 0.593847723 0.9426348678 0.8128839081 0 2.6891282534 2.5664409002 -1.1774419604 0 -2.0759576464 1.724589677 0.9040182329 0 -2.5548595514 0.4178386283 0.3282952626 0 -2.6100946709 -0.7294965511 1.124986999 0 -2.9268461089 0.3229103204 -1.0192600868 0 -3.0180223948 -1.9508061814 0.5861830814 0 -3.3339240376 -0.8941592436 -1.5592841307 0 -3.3756200464 -2.0382292686 -0.7579880448 0 2.2003612125 -0.7679754861 1.4960457517 0 2.5216091679 -1.6050491387 -1.4105739906 0 4.5618606606 -0.9872596021 0.9246798352 0 4.363718134 -0.0289772681 -0.5449154403 0 4.1561274856 0.7241917031 1.0473097883 0 3.9541910856 -2.9456592123 0.1049995988 0 2.5820676567 -3.2205791318 1.1903905997 0 2.5843830688 -3.915039901 -0.4360837361 0 0.4355837822 -2.9231564567 -1.0795494429 0 0.2266752271 -2.2196999261 0.5290449879 0 0.1009306078 -1.1996976261 -0.9089753153 0 2.5333655082 0.5180929414 -1.821368998 0 1.000588531 1.3535546463 -1.7892697549 0 3.6592477351 2.4476686582 -0.6910869233 0 2.855456145 2.9462435788 -2.1895446376 0 2.1202068771 3.3184769373 -0.6254176501 0 -2.7563478773 2.5434100982 0.660299601 0 -1.9668919343 1.6742440784 1.9857458555 0 -2.3194465209 -0.668621832 2.1673575444 0 -2.8851118173 1.2062062544 -1.6480069736 0 -3.0466282574 -2.8332396009 1.2157157172 0 -3.6167806402 -0.9524902598 -2.6045453107 0 -3.6858149132 -2.9876264786 -1.1799024152 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 CONF24 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 1537.8250599039 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 -0.0483924548 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.654503 0.000000 2.712085 2.289311 0.000000 4.112382 2.778650 1.490341 0.000000 4.880749 3.662020 2.503896 1.551621 0.000000 5.101569 3.992094 2.483725 1.530578 2.580251 0.000000 6.282374 4.627236 3.852445 2.537029 1.535554 3.077282 0.000000 4.514042 3.402536 2.906006 2.559080 1.534921 3.934358 2.514613 0.000000 2.996611 3.637018 1.475880 2.539685 3.150369 3.021767 4.588432 3.611760 0.000000 1.829781 1.233278 1.348799 2.438455 3.368523 3.587081 4.629233 3.246675 2.484891 0.000000 3.449820 4.446942 2.519216 3.527663 4.457129 3.456092 5.759106 5.091584 1.527744 3.314867 0.000000 1.849161 2.884170 3.992495 5.121809 5.649071 6.366329 6.903340 4.841346 4.587671 2.783455 5.267564 0.000000 2.802572 3.242618 4.237161 5.142492 5.249303 6.565684 6.430367 4.109729 4.837582 3.228714 5.863714 1.506122 0.000000 3.817075 3.204839 4.612355 5.149507 5.110543 6.646825 6.022087 3.850135 5.499879 3.627489 6.651778 2.521243 1.397908 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2.075623 2.527707 2.738975 2.798229 4.076450 3.458561 1.088818 3.298675 2.152820 5.489010 5.524594 6.057448 5.522263 6.535264 6.040549 6.525463 3.573528 2.162550 3.731174 2.297566 3.302295 4.210371 4.801118 4.644813 4.097948 4.282613 3.114483 0.000000 2.626753 3.855268 2.099119 3.309038 3.625933 4.042958 5.147692 3.660202 1.090975 2.665614 2.167162 4.105679 4.242742 5.086160 4.132782 5.719337 4.888058 5.631957 4.090678 3.348171 5.052484 3.843235 4.289488 5.549348 5.683498 5.665475 4.371864 4.329165 2.846647 1.745976 0.000000 4.224155 4.704098 2.801870 3.416300 4.505673 2.893966 5.603011 5.413406 2.174903 3.731452 1.091687 5.996648 6.616228 7.259281 6.928126 8.097156 7.799105 8.343687 4.153585 4.270410 3.901813 2.579035 2.497856 5.459737 6.068715 6.457896 6.276040 5.920777 5.100233 2.503679 3.077590 0.000000 4.135289 5.440630 3.444804 4.405296 5.112178 4.257960 6.422134 5.721777 2.153256 4.259565 1.093740 5.948228 6.481039 7.373563 6.456505 8.135325 7.311248 8.106826 5.273343 4.629526 5.299307 3.719086 4.135999 6.417684 7.037642 7.086982 6.444977 6.402202 5.139659 2.476936 2.477380 1.772014 0.000000 2.902661 4.257766 2.816021 4.034687 5.112266 4.114720 6.443944 5.561742 2.182879 3.169086 1.092685 4.742093 5.583862 6.467284 5.882285 7.458869 6.954564 7.675675 4.605011 5.001870 5.186891 4.030543 3.697743 6.567831 6.802186 7.250867 6.480909 5.965706 4.956993 3.072971 2.543426 1.769538 1.767949 0.000000 2.349375 3.921770 4.859909 6.095314 6.631751 7.271849 7.937343 5.816016 5.240108 3.716124 5.747263 1.092152 2.160759 3.308964 2.789374 4.502438 4.132436 4.835955 6.019361 7.025316 8.129680 7.665837 7.158327 8.687323 7.874214 8.452044 6.564972 5.621643 4.963620 6.183984 4.640120 6.557079 6.306840 5.102410 0.000000 2.426184 2.597044 4.244691 5.208528 5.884604 6.414481 6.994092 5.159298 5.096272 2.910025 5.699149 1.088377 2.161343 2.632980 3.431862 4.025499 4.586143 4.826494 4.854919 6.514246 7.129802 7.027221 6.266947 7.742089 6.729407 7.603911 6.025281 4.700693 4.573275 6.006923 4.812434 6.278301 6.504312 5.121138 1.770734 0.000000 4.014186 2.837223 4.691592 5.105492 5.274384 6.544285 6.047523 4.193771 5.787476 3.594166 6.836603 2.717126 2.148945 1.083844 3.392138 2.152235 3.868836 3.398378 4.570470 6.092152 6.999869 7.240874 6.717700 6.985467 5.611755 6.431538 4.818249 3.401859 3.950201 6.392810 5.546777 7.323029 7.670037 6.588404 3.574808 2.376194 0.000000 3.211978 4.815426 4.899215 6.041591 5.993743 7.318603 7.368957 4.936441 4.844620 4.269498 5.757067 2.726955 2.153221 3.392945 1.085024 3.869883 2.149614 3.399867 6.296388 6.098538 8.178472 7.435592 7.554874 8.190670 7.585709 7.590210 5.329334 5.114646 3.905252 5.464746 3.891058 6.729455 6.022882 5.528163 2.670763 3.777082 4.288585 0.000000 5.824423 4.695027 5.960492 6.040527 5.542651 7.547966 6.012339 4.130244 6.895422 5.260472 8.233022 4.670457 3.405710 2.150472 3.869205 1.084352 3.397528 2.153087 5.645777 6.277827 7.834631 8.116461 8.035133 7.089274 5.642064 5.967162 4.171586 3.400362 4.133993 7.182732 6.552797 8.746008 8.934922 8.241940 5.413050 4.698530 2.473860 4.954202 0.000000 5.302062 6.100206 6.127101 6.853513 6.235214 8.231830 7.345392 4.886658 6.125952 5.744538 7.360977 4.674496 3.406909 3.869438 2.148438 3.396453 1.084427 2.155635 7.119553 6.287387 8.907683 8.293571 8.750166 8.284562 7.613901 7.206480 4.757184 5.118336 4.093586 6.371835 5.225190 8.256088 7.567179 7.420993 4.860131 5.540094 4.953253 2.471897 4.296125 0.000000 6.323339 6.054556 6.578001 6.846955 6.012462 8.328310 6.686150 4.486099 7.037405 6.142773 8.455032 5.398087 3.892417 3.401300 3.400220 2.154066 2.156470 1.084245 6.836272 6.363713 8.743848 8.599523 8.957351 7.747414 6.705140 6.381908 4.123124 4.337948 4.196371 7.167967 6.417130 9.150482 8.889230 8.589778 5.902764 5.891440 4.295218 4.295169 2.484226 2.485187 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:-.4042,-2.3329,-.1539;.2488,-.4091,-1.8624;1.63,-.5427,-.0416;2.3833,.6758,-.4526;1.9636,1.8981,.4062;3.8899,.4062,-.4432;2.601,3.1841,-.1398;.4385,2.0571,.474;1.9372,-1.1293,1.2774;.5789,-.9285,-.7937;2.7637,-2.4124,1.2096;-2.0375,-1.8735,-.8893;-2.5976,-.5963,-.3205;-2.7208,.5422,-1.1222;-2.979,-.519,1.0255;-3.2047,1.7383,-.5898;-3.4618,.673,1.5592;-3.5712,1.809,.753;2.0794,.8748,-1.4794;2.3394,1.7418,1.4246;4.4211,1.2412,-.9021;4.2776,.2785,.571;4.1217,-.4925,-1.0186;3.6916,3.1618,-.0925;2.3087,3.3475,-1.1831;2.2631,4.0473,.4405;.1773,2.9279,1.0819;.0172,2.2064,-.5243;-.0502,1.1864,.9176;2.4803,-.3749,1.8444;1.0019,-1.3031,1.8114;3.7262,-2.2362,.7256;2.9498,-2.7771,2.2238;2.2438,-3.2002,.6591;-2.6671,-2.7316,-.6441;-1.9283,-1.8209,-1.9709;-2.4236,.4951,-2.1635;-2.8851,-1.3955,1.6582;-3.2855,2.6148,-1.2231;-3.7511,.718,2.6034;-3.9405,2.7393,1.1699; 0.5165735 0.2916453 0.2252191 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 -1113.91802995935 -1113.91802996 1 1.110001081414e+03 -5.686157933119e+03 1.924451226453e+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 4.9952 248.21 0.0357 0.000 70 73 -0.11400 71 73 0.16148 72 73 0.62980 72 75 0.17634 -1113.73446100 2 Singlet-A 5.1449 240.98 0.0018 0.000 69 73 -0.27817 69 74 -0.10676 70 73 -0.16428 70 74 0.20298 71 73 0.34665 72 73 -0.11373 72 74 0.44932 3 Singlet-A 5.4055 229.37 0.0218 0.000 69 75 0.18212 70 73 0.13438 71 73 0.15503 71 75 0.21270 72 73 -0.21674 72 75 0.53295 4 Singlet-A 5.5327 224.09 0.0602 0.000 69 73 0.30364 70 73 0.10556 71 73 0.50620 72 74 -0.20187 72 75 -0.29001 5 Singlet-A 5.6226 220.51 0.0199 0.000 69 73 0.34348 69 74 0.15471 70 74 -0.34786 71 74 0.16443 72 74 0.40568 6 Singlet-A 5.6980 217.59 0.0517 0.000 68 73 -0.16836 68 75 -0.25540 69 74 0.16899 69 75 -0.20007 70 73 0.43233 70 74 -0.10376 71 73 0.12935 71 75 -0.20818 72 74 0.15161 72 75 0.13897 7 Singlet-A 5.7488 215.67 0.0621 0.000 68 73 0.14544 68 75 0.21500 69 73 -0.13375 69 75 0.15132 70 73 0.36505 71 74 -0.32371 71 75 0.12195 72 73 0.10955 72 74 0.14334 72 75 -0.14355 72 76 0.13674 72 78 -0.11165 8 Singlet-A 5.9027 210.05 0.0998 0.000 68 73 0.10530 69 74 0.19111 70 73 0.10585 70 74 0.21346 70 75 0.10108 71 74 0.48467 71 75 -0.14448 72 76 0.23499 72 77 -0.12969 72 78 -0.12457 9 Singlet-A 5.9598 208.03 0.0312 0.000 68 73 -0.27265 69 73 -0.17434 69 74 0.23474 70 74 0.10710 70 75 -0.20164 71 74 0.20096 71 75 0.37519 72 75 -0.15833 72 76 -0.16763 72 77 0.10109 10 Singlet-A 5.9725 207.59 0.0220 0.000 68 73 -0.38640 70 75 -0.10256 72 76 0.49205 72 77 -0.12316 72 78 -0.11152 PT33559.300S 2022-11-15T18:27:34.000 -88.85365 -19.10526 -14.35063 -10.29955 -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 -7.94021 -5.90392 -5.90017 -5.89431 -1.05487 -0.94607 -0.86430 -0.81154 -0.79873 -0.75719 -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 -0.46834 -0.46517 -0.45552 -0.44526 -0.43775 -0.43245 -0.42321 -0.41944 -0.41401 -0.40720 -0.40548 -0.39610 -0.38324 -0.38175 -0.37863 -0.37204 -0.36350 -0.35809 -0.35421 -0.34648 -0.34487 -0.33720 -0.33159 -0.32602 -0.31855 -0.27524 -0.26148 -0.25713 -0.25308 -0.23974 -0.02655 -0.01522 -0.00720 0.00665 0.01200 0.01755 0.02038 0.02633 0.03273 0.03401 0.03907 0.04257 0.04365 0.05339 0.05615 0.05930 0.06221 0.06451 0.06596 0.07161 0.07770 0.07911 0.08550 0.08684 0.08865 0.09517 0.09686 0.09985 0.10398 0.10956 0.11117 0.11412 0.11810 0.12085 0.12464 0.12676 0.13377 0.13959 0.14011 0.14445 0.14489 0.15151 0.15464 0.15952 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 0.20206 0.20407 0.20749 0.20963 0.21243 0.21311 0.21921 0.22029 0.22454 0.22574 0.23104 0.23251 0.23484 0.23535 0.23928 0.24193 0.24517 0.24626 0.25103 0.25481 0.25551 0.26266 0.26491 0.26724 0.26976 0.27666 0.27871 0.27981 0.28602 0.28866 0.28945 0.29454 0.29860 0.30202 0.30600 0.30880 0.31717 0.32023 0.32362 0.33024 0.33066 0.33607 0.33968 0.34273 0.34678 0.34923 0.35522 0.35969 0.36776 0.37121 0.38194 0.39523 0.39755 0.40648 0.41353 0.41576 0.42492 0.43361 0.43812 0.44490 0.44500 0.45729 0.47183 0.47332 0.48855 0.49526 0.51512 0.51557 0.52829 0.53439 0.54081 0.54094 0.54910 0.56011 0.56070 0.57302 0.57868 0.58128 0.58802 0.59227 0.59863 0.60203 0.60664 0.60945 0.61786 0.62533 0.63156 0.63949 0.64420 0.65651 0.65870 0.66839 0.67241 0.67759 0.67962 0.68667 0.69473 0.69818 0.70174 0.70630 0.71037 0.71229 0.71413 0.71964 0.72155 0.73207 0.73333 0.73745 0.73845 0.74417 0.75010 0.75744 0.76194 0.76658 0.77281 0.77924 0.78465 0.79029 0.80012 0.80133 0.81159 0.81968 0.82132 0.83376 0.83669 0.84612 0.85178 0.85965 0.87102 0.87474 0.88399 0.88606 0.89196 0.90496 0.90759 0.93688 0.94303 0.95079 0.97069 0.98148 0.98671 1.00779 1.01071 1.02427 1.03362 1.03572 1.04045 1.04961 1.05676 1.07729 1.08660 1.10093 1.10830 1.11135 1.12104 1.12970 1.14048 1.14858 1.15922 1.16335 1.17647 1.21225 1.22731 1.24696 1.27271 1.28530 1.30212 1.30810 1.31820 1.33152 1.33684 1.37576 1.38613 1.40439 1.40674 1.43492 1.44184 1.44830 1.46619 1.48117 1.48706 1.49276 1.50168 1.50805 1.52287 1.53004 1.54009 1.54633 1.54915 1.55467 1.56499 1.56973 1.57241 1.57680 1.58692 1.59645 1.60235 1.60686 1.61286 1.62438 1.62966 1.63749 1.64329 1.64955 1.65115 1.66091 1.66454 1.66812 1.67590 1.68190 1.69386 1.69436 1.70590 1.72480 1.73614 1.74050 1.75332 1.76828 1.77009 1.78088 1.78886 1.79093 1.79698 1.80430 1.80855 1.82005 1.82550 1.83933 1.84658 1.85075 1.86005 1.87005 1.87708 1.89589 1.90660 1.91372 1.91526 1.92261 1.93387 1.94220 1.95236 1.95525 1.96064 1.97067 1.98078 2.00426 2.01298 2.01510 2.04480 2.05317 2.06066 2.08258 2.08946 2.09452 2.10725 2.11424 2.12557 2.13253 2.15418 2.18832 2.19398 2.20613 2.21102 2.22345 2.23544 2.24656 2.26397 2.29958 2.31483 2.32528 2.33631 2.35153 2.37343 2.38157 2.38487 2.39193 2.42085 2.42399 2.43066 2.43911 2.45683 2.46622 2.48520 2.49302 2.51487 2.52028 2.52135 2.52404 2.53473 2.54389 2.55946 2.56710 2.57613 2.59092 2.59694 2.60721 2.61950 2.63239 2.64217 2.64702 2.65501 2.66044 2.66913 2.68439 2.69833 2.71093 2.71634 2.72311 2.73279 2.73454 2.74186 2.74651 2.76121 2.77615 2.78107 2.79022 2.79603 2.79735 2.80578 2.81853 2.83778 2.84176 2.85701 2.86527 2.86987 2.89243 2.89820 2.91456 2.92911 2.93342 2.94034 2.95321 2.95826 2.96241 2.97641 2.99931 3.00437 3.02120 3.03358 3.06315 3.09826 3.11531 3.15591 3.17627 3.18545 3.19851 3.24978 3.28331 3.30725 3.33773 3.34881 3.37681 3.40101 3.46911 3.49807 3.51705 3.52251 3.55254 3.63032 3.66144 3.69105 3.70862 3.79093 3.79772 3.81225 3.81702 3.82228 3.82995 3.83693 3.85779 3.86326 3.88209 3.98978 3.99568 4.01975 4.03851 4.06483 4.15466 4.15891 4.17618 4.25852 4.29637 4.31041 4.36009 4.84645 4.86932 4.90805 5.13961 5.27016 5.78376 8.00825 17.38826 17.52695 17.55904 23.64299 23.80262 23.86120 23.87464 23.88398 23.91292 23.96735 23.97338 23.98622 23.99925 24.01394 24.01732 24.07687 24.09950 24.19419 35.55779 50.01964 189.19287 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 0.255968 -0.396158 0.379935 -0.437136 0.564072 -0.635987 -0.735117 -0.653265 -0.220509 -0.239795 -0.547118 -0.737413 1.278145 -0.270195 -0.880425 -0.245019 -0.263589 -0.170264 0.184753 0.158508 0.165892 0.183335 0.169652 0.151088 0.160408 0.151803 0.152995 0.167240 0.166635 0.198723 0.198558 0.159073 0.163846 0.153813 0.235948 0.227172 0.156832 0.161040 0.162029 0.163053 0.161476 -0.00000 2.1854 0.7935 4.1608 4.7663 -108.7424 -114.9880 -119.9516 1.6741 2.4878 -2.2137 5.8183 -0.4273 -5.3910 1.6741 2.4878 -2.2137 63.7604 9.4959 19.5031 -16.2851 -1.1905 11.9012 -6.4529 1.7636 1.6122 -7.1359 -4483.5296 -2260.6706 -794.2475 2.9334 -33.2319 -11.5576 2.1463 3.5097 -13.2853 -1014.3257 -796.2653 -493.0987 7.1725 9.2603 -10.9253 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ23 APULGAR 2022-11-15T00:00:00.000 0 Electronic spectrum esprocarb CONF24 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1113.91803 RMSD=2.468e-09 PG=C01 [X(C15H23N1O1S1)] 0 -0.4718850244 2.2866177322 0.175684274 0 0.2931641073 0.3993819974 1.8784541927 0 1.6688686749 0.6253565899 0.0626024771 0 2.4944261449 -0.5463111681 0.4709721644 0 2.1531945449 -1.7884426261 -0.3940119854 0 3.9816461365 -0.184601408 0.4674706431 0 2.866829006 -3.0350814881 0.1487070023 0 0.6409044429 -2.0405955809 -0.4673578432 0 1.9432939119 1.2352695494 -1.2530409347 0 0.593847723 0.9426348678 0.8128839081 0 2.6891282534 2.5664409002 -1.1774419604 0 -2.0759576464 1.724589677 0.9040182329 0 -2.5548595514 0.4178386283 0.3282952626 0 -2.6100946709 -0.7294965511 1.124986999 0 -2.9268461089 0.3229103204 -1.0192600868 0 -3.0180223948 -1.9508061814 0.5861830814 0 -3.3339240376 -0.8941592436 -1.5592841307 0 -3.3756200464 -2.0382292686 -0.7579880448 0 2.2003612125 -0.7679754861 1.4960457517 0 2.5216091679 -1.6050491387 -1.4105739906 0 4.5618606606 -0.9872596021 0.9246798352 0 4.363718134 -0.0289772681 -0.5449154403 0 4.1561274856 0.7241917031 1.0473097883 0 3.9541910856 -2.9456592123 0.1049995988 0 2.5820676567 -3.2205791318 1.1903905997 0 2.5843830688 -3.915039901 -0.4360837361 0 0.4355837822 -2.9231564567 -1.0795494429 0 0.2266752271 -2.2196999261 0.5290449879 0 0.1009306078 -1.1996976261 -0.9089753153 0 2.5333655082 0.5180929414 -1.821368998 0 1.000588531 1.3535546463 -1.7892697549 0 3.6592477351 2.4476686582 -0.6910869233 0 2.855456145 2.9462435788 -2.1895446376 0 2.1202068771 3.3184769373 -0.6254176501 0 -2.7563478773 2.5434100982 0.660299601 0 -1.9668919343 1.6742440784 1.9857458555 0 -2.3194465209 -0.668621832 2.1673575444 0 -2.8851118173 1.2062062544 -1.6480069736 0 -3.0466282574 -2.8332396009 1.2157157172 0 -3.6167806402 -0.9524902598 -2.6045453107 0 -3.6858149132 -2.9876264786 -1.1799024152 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:-.4719,2.2866,.1757;.2932,.3994,1.8785;1.6689,.6254,.0626;2.4944,-.5463,.471;2.1532,-1.7884,-.394;3.9816,-.1846,.4675;2.8668,-3.0351,.1487;.6409,-2.0406,-.4674;1.9433,1.2353,-1.253;.5938,.9426,.8129;2.6891,2.5664,-1.1774;-2.076,1.7246,.904;-2.5549,.4178,.3283;-2.6101,-.7295,1.125;-2.9268,.3229,-1.0193;-3.018,-1.9508,.5862;-3.3339,-.8942,-1.5593;-3.3756,-2.0382,-.758;2.2004,-.768,1.496;2.5216,-1.605,-1.4106;4.5619,-.9873,.9247;4.3637,-.029,-.5449;4.1561,.7242,1.0473;3.9542,-2.9457,.105;2.5821,-3.2206,1.1904;2.5844,-3.915,-.4361;.4356,-2.9232,-1.0795;.2267,-2.2197,.529;.1009,-1.1997,-.909;2.5334,.5181,-1.8214;1.0006,1.3536,-1.7893;3.6592,2.4477,-.6911;2.8555,2.9462,-2.1895;2.1202,3.3185,-.6254;-2.7563,2.5434,.6603;-1.9669,1.6742,1.9857;-2.3194,-.6686,2.1674;-2.8851,1.2062,-1.648;-3.0466,-2.8332,1.2157;-3.6168,-.9525,-2.6045;-3.6858,-2.9876,-1.1799; 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 CONF24 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 1537.8250599039 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 -0.0483924548 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.654503 0.000000 2.712085 2.289311 0.000000 4.112382 2.778650 1.490341 0.000000 4.880749 3.662020 2.503896 1.551621 0.000000 5.101569 3.992094 2.483725 1.530578 2.580251 0.000000 6.282374 4.627236 3.852445 2.537029 1.535554 3.077282 0.000000 4.514042 3.402536 2.906006 2.559080 1.534921 3.934358 2.514613 0.000000 2.996611 3.637018 1.475880 2.539685 3.150369 3.021767 4.588432 3.611760 0.000000 1.829781 1.233278 1.348799 2.438455 3.368523 3.587081 4.629233 3.246675 2.484891 0.000000 3.449820 4.446942 2.519216 3.527663 4.457129 3.456092 5.759106 5.091584 1.527744 3.314867 0.000000 1.849161 2.884170 3.992495 5.121809 5.649071 6.366329 6.903340 4.841346 4.587671 2.783455 5.267564 0.000000 2.802572 3.242618 4.237161 5.142492 5.249303 6.565684 6.430367 4.109729 4.837582 3.228714 5.863714 1.506122 0.000000 3.817075 3.204839 4.612355 5.149507 5.110543 6.646825 6.022087 3.850135 5.499879 3.627489 6.651778 2.521243 1.397908 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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:-.4042,-2.3329,-.1539;.2488,-.4091,-1.8624;1.63,-.5427,-.0416;2.3833,.6758,-.4526;1.9636,1.8981,.4062;3.8899,.4062,-.4432;2.601,3.1841,-.1398;.4385,2.0571,.474;1.9372,-1.1293,1.2774;.5789,-.9285,-.7937;2.7637,-2.4124,1.2096;-2.0375,-1.8735,-.8893;-2.5976,-.5963,-.3205;-2.7208,.5422,-1.1222;-2.979,-.519,1.0255;-3.2047,1.7383,-.5898;-3.4618,.673,1.5592;-3.5712,1.809,.753;2.0794,.8748,-1.4794;2.3394,1.7418,1.4246;4.4211,1.2412,-.9021;4.2776,.2785,.571;4.1217,-.4925,-1.0186;3.6916,3.1618,-.0925;2.3087,3.3475,-1.1831;2.2631,4.0473,.4405;.1773,2.9279,1.0819;.0172,2.2064,-.5243;-.0502,1.1864,.9176;2.4803,-.3749,1.8444;1.0019,-1.3031,1.8114;3.7262,-2.2362,.7256;2.9498,-2.7771,2.2238;2.2438,-3.2002,.6591;-2.6671,-2.7316,-.6441;-1.9283,-1.8209,-1.9709;-2.4236,.4951,-2.1635;-2.8851,-1.3955,1.6582;-3.2855,2.6148,-1.2231;-3.7511,.718,2.6034;-3.9405,2.7393,1.1699; 0.5165735 0.2916453 0.2252191 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 -1113.92401350772 -1113.96990647207 -0.045892964353 -1113.96985305896 0.000053413107 -1113.97013043500 -0.000277376040 -1113.97014509159 -0.000014656583 -1113.97014827956 -0.000003187971 -1113.97014862592 -0.000000346362 -1113.97014864094 -0.000000015016 -1113.97014864350 -0.000000002560 -1113.97014864367 -0.000000000171 -1113.97014864353 0.000000000143 -1113.97014864370 -0.000000000176 -1113.97014864 12 1.109811354659e+03 -5.686231465159e+03 1.924662366564e+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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0.57921 0.58090 0.58470 0.58740 0.59275 0.59559 0.59898 0.60284 0.60595 0.60987 0.61303 0.61771 0.61899 0.62017 0.62670 0.62785 0.63331 0.63683 0.64566 0.64720 0.65288 0.65510 0.66155 0.66690 0.66787 0.67511 0.67816 0.68068 0.68679 0.69317 0.69741 0.70309 0.70527 0.70938 0.71114 0.71567 0.72124 0.72202 0.72593 0.73328 0.73961 0.74503 0.74830 0.75865 0.76099 0.76853 0.76936 0.77719 0.78222 0.78683 0.78926 0.79169 0.80089 0.80805 0.81361 0.81442 0.81849 0.82699 0.83144 0.83352 0.83899 0.84072 0.85674 0.86328 0.86799 0.87576 0.88770 0.89445 0.90015 0.91034 0.91140 0.91902 0.92693 0.93197 0.94062 0.95000 0.95384 0.96102 0.96636 0.97496 0.98057 0.98783 0.99094 0.99838 1.00368 1.01434 1.02099 1.02249 1.02869 1.03741 1.04659 1.05616 1.06091 1.06264 1.06948 1.08140 1.08204 1.08868 1.09232 1.09673 1.10075 1.11333 1.11702 1.12220 1.12574 1.12790 1.13129 1.13266 1.13776 1.14799 1.15213 1.15352 1.15776 1.16530 1.17100 1.17312 1.17820 1.18583 1.18812 1.19356 1.20081 1.20510 1.20737 1.20978 1.21622 1.21826 1.22820 1.22985 1.23684 1.24316 1.24422 1.25076 1.25390 1.25659 1.26193 1.26469 1.26918 1.27853 1.28018 1.28830 1.29356 1.30023 1.30039 1.30774 1.31071 1.31724 1.32592 1.33153 1.33755 1.34233 1.34914 1.35398 1.35610 1.35897 1.36476 1.37008 1.37539 1.37904 1.38626 1.39200 1.39260 1.39635 1.40340 1.41160 1.41410 1.41872 1.42275 1.42490 1.43709 1.44029 1.44192 1.44933 1.45449 1.46131 1.46680 1.47156 1.47450 1.48412 1.49200 1.50117 1.50222 1.50652 1.51231 1.51364 1.51867 1.53288 1.53925 1.54112 1.54494 1.55809 1.56354 1.56975 1.57161 1.57446 1.58032 1.58430 1.59672 1.60429 1.60860 1.61390 1.61635 1.62706 1.63769 1.65007 1.65164 1.65587 1.67297 1.68123 1.68611 1.69160 1.70589 1.71939 1.72420 1.72753 1.74642 1.75203 1.76189 1.76951 1.77867 1.78832 1.79621 1.80407 1.80968 1.83097 1.83491 1.85446 1.86115 1.86998 1.88795 1.89656 1.90336 1.90699 1.91910 1.92896 1.94464 1.94752 1.95184 1.95935 1.97341 1.97614 1.98299 1.99018 1.99376 2.01410 2.01830 2.02546 2.03798 2.03956 2.05812 2.06196 2.06976 2.07489 2.08195 2.08794 2.09221 2.10240 2.10530 2.11759 2.12578 2.13896 2.14386 2.15106 2.15816 2.17468 2.18602 2.18651 2.20140 2.21432 2.22083 2.24569 2.25384 2.26281 2.27722 2.28397 2.29309 2.31514 2.32635 2.34547 2.34847 2.36129 2.37870 2.39065 2.40186 2.41543 2.42614 2.43306 2.44321 2.46917 2.48053 2.48983 2.50551 2.52334 2.54050 2.54754 2.55686 2.59707 2.63025 2.64326 2.66187 2.67526 2.68010 2.70297 2.70757 2.75093 2.75634 2.76931 2.78130 2.79368 2.80189 2.80534 2.81770 2.82315 2.82972 2.83270 2.84268 2.85168 2.86265 2.87523 2.88376 2.88681 2.88970 2.89684 2.90037 2.91246 2.92319 2.93067 2.93977 2.94423 2.95277 2.95773 2.96372 2.96940 2.97325 2.98277 2.99399 3.00168 3.00386 3.03067 3.03258 3.04407 3.04488 3.05775 3.05932 3.08376 3.09137 3.10230 3.10621 3.12091 3.12387 3.12828 3.14399 3.14797 3.15331 3.15809 3.16417 3.17482 3.18681 3.20040 3.20450 3.21570 3.22368 3.23211 3.23530 3.23920 3.24788 3.25463 3.26262 3.26906 3.27223 3.28425 3.28845 3.29539 3.29992 3.31055 3.31185 3.33073 3.34113 3.34589 3.35083 3.35787 3.36950 3.37886 3.38727 3.38967 3.39598 3.40246 3.41031 3.41500 3.42044 3.43019 3.43715 3.45490 3.46058 3.46598 3.47738 3.48242 3.50646 3.51479 3.52386 3.53291 3.54297 3.55109 3.55943 3.57031 3.57952 3.58464 3.59294 3.60505 3.63005 3.63554 3.64671 3.66524 3.67875 3.69489 3.71861 3.72328 3.72454 3.72510 3.73713 3.74128 3.76236 3.77494 3.77887 3.78121 3.80513 3.81269 3.81966 3.82880 3.84451 3.85190 3.86300 3.87373 3.89207 3.90356 3.91397 3.92602 3.93970 3.95801 3.96619 3.97768 4.00060 4.00357 4.01462 4.04512 4.05573 4.09394 4.11614 4.12443 4.15397 4.17189 4.17862 4.18830 4.19493 4.20436 4.20989 4.22334 4.22692 4.23892 4.27716 4.28269 4.29293 4.30676 4.32394 4.32638 4.32969 4.34218 4.34570 4.34626 4.35059 4.35337 4.36590 4.38082 4.38188 4.38745 4.40173 4.40950 4.41997 4.42243 4.42992 4.44328 4.44436 4.45074 4.46727 4.47973 4.48237 4.48871 4.50672 4.51629 4.52617 4.53200 4.54926 4.55093 4.55870 4.56740 4.57288 4.57593 4.60085 4.61483 4.62284 4.62971 4.63448 4.63978 4.64329 4.65851 4.67238 4.68362 4.68853 4.69635 4.70510 4.71184 4.72047 4.73393 4.75306 4.76017 4.77055 4.78627 4.81042 4.81758 4.83363 4.84937 4.86087 4.86378 4.88272 4.88479 4.90350 4.92926 4.93589 4.95474 4.99661 5.01175 5.01998 5.03870 5.04708 5.09977 5.15893 5.17886 5.18514 5.27567 5.28889 5.32144 5.33355 5.39759 5.43551 5.43805 5.46686 5.48416 5.52374 5.55533 5.56277 5.58352 5.63486 5.70498 5.72396 5.77053 5.78808 5.80102 5.80715 5.81267 5.82227 5.83719 5.84450 5.85152 5.86082 5.88147 5.90920 5.91147 5.94720 5.95783 5.96584 5.98281 6.00073 6.00623 6.23608 6.29396 6.59932 6.64068 6.94467 7.11369 7.12104 7.15677 7.16298 7.19046 7.19836 7.21510 7.22722 7.24473 7.26981 7.27250 7.28440 7.30875 7.31487 7.31954 7.32208 7.32890 7.34346 7.35887 7.38110 7.38397 7.40856 7.41234 7.45091 7.45471 7.47051 7.47812 7.48328 7.49283 7.52351 7.54949 7.57133 7.58010 7.64435 7.64927 7.67192 7.71501 7.73939 7.74286 7.76761 7.77939 7.78367 7.83394 7.84696 7.87349 7.90677 7.93160 7.95419 7.96344 7.97379 7.98118 7.98679 7.99827 8.01231 8.04189 8.08437 8.10676 8.12626 8.17987 8.24131 8.25186 8.28991 8.30053 8.31852 8.32172 8.34709 8.39429 8.44128 8.45568 8.47654 8.49217 8.53237 8.65324 8.68356 8.80097 9.38928 10.61331 10.67384 10.92168 11.22235 11.39698 14.46515 14.49800 14.69106 14.80831 15.10492 17.57154 17.97875 18.04398 23.95929 24.27674 24.32852 24.37742 24.38680 24.43152 24.50558 24.52356 24.53457 24.95208 24.98487 25.12046 25.36918 25.40701 25.79344 36.18402 50.44449 189.55966 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 -0.343170 -0.776448 0.043814 -0.431910 0.596088 -0.452341 -0.499315 -0.857004 -0.145599 0.575863 -0.527969 -0.588071 1.666319 -0.470966 -0.743969 -0.241269 -0.298192 -0.292524 0.169684 0.136948 0.166628 0.175475 0.149235 0.157478 0.153817 0.146228 0.155049 0.181806 0.189114 0.183300 0.211155 0.163136 0.158392 0.169747 0.188326 0.170858 0.148093 0.154463 0.151284 0.153795 0.152653 -0.00000 2.1727 0.7316 4.1305 4.7240 -108.6593 -114.8718 -119.7606 1.6820 2.5497 -2.1926 5.7713 -0.4412 -5.3301 1.6820 2.5497 -2.1926 62.4343 7.9266 18.9129 -16.1126 -1.8968 11.5202 -5.9852 1.6186 1.5033 -6.8907 -4476.6688 -2259.9113 -793.8292 3.6563 -31.0046 -11.4259 2.5836 4.0373 -12.8648 -1016.3389 -797.0470 -492.9379 7.5467 9.3627 -10.3182 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ23 APULGAR 2022-11-15T00:00:00.000 0 Single Point esprocarb CONF24 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1113.9701486 RMSD=2.385e-09 Dipole=0.8755986,-0.2278713,-1.623481 Quadrupole=4.4371776,-0.4492823,-3.9878953,-0.9450876,-1.7713915,-1.73144 PG=C01 [X(C15H23N1O1S1)] 0 -0.4718850244 2.2866177322 0.175684274 0 0.2931641073 0.3993819974 1.8784541927 0 1.6688686749 0.6253565899 0.0626024771 0 2.4944261449 -0.5463111681 0.4709721644 0 2.1531945449 -1.7884426261 -0.3940119854 0 3.9816461365 -0.184601408 0.4674706431 0 2.866829006 -3.0350814881 0.1487070023 0 0.6409044429 -2.0405955809 -0.4673578432 0 1.9432939119 1.2352695494 -1.2530409347 0 0.593847723 0.9426348678 0.8128839081 0 2.6891282534 2.5664409002 -1.1774419604 0 -2.0759576464 1.724589677 0.9040182329 0 -2.5548595514 0.4178386283 0.3282952626 0 -2.6100946709 -0.7294965511 1.124986999 0 -2.9268461089 0.3229103204 -1.0192600868 0 -3.0180223948 -1.9508061814 0.5861830814 0 -3.3339240376 -0.8941592436 -1.5592841307 0 -3.3756200464 -2.0382292686 -0.7579880448 0 2.2003612125 -0.7679754861 1.4960457517 0 2.5216091679 -1.6050491387 -1.4105739906 0 4.5618606606 -0.9872596021 0.9246798352 0 4.363718134 -0.0289772681 -0.5449154403 0 4.1561274856 0.7241917031 1.0473097883 0 3.9541910856 -2.9456592123 0.1049995988 0 2.5820676567 -3.2205791318 1.1903905997 0 2.5843830688 -3.915039901 -0.4360837361 0 0.4355837822 -2.9231564567 -1.0795494429 0 0.2266752271 -2.2196999261 0.5290449879 0 0.1009306078 -1.1996976261 -0.9089753153 0 2.5333655082 0.5180929414 -1.821368998 0 1.000588531 1.3535546463 -1.7892697549 0 3.6592477351 2.4476686582 -0.6910869233 0 2.855456145 2.9462435788 -2.1895446376 0 2.1202068771 3.3184769373 -0.6254176501 0 -2.7563478773 2.5434100982 0.660299601 0 -1.9668919343 1.6742440784 1.9857458555 0 -2.3194465209 -0.668621832 2.1673575444 0 -2.8851118173 1.2062062544 -1.6480069736 0 -3.0466282574 -2.8332396009 1.2157157172 0 -3.6167806402 -0.9524902598 -2.6045453107 0 -3.6858149132 -2.9876264786 -1.1799024152