Gaussian 16 GINC-DEPAZ24 APULGAR Optimization esprocarb CONF1 gas 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 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:-.4976,1.8317,.0116;.4389,.0383,1.7006;1.8239,.5339,-.0315;2.802,-.476,.3855;2.7701,-1.7084,-.5398;4.1914,.1377,.5236;3.6614,-2.8197,.0117;1.3504,-2.2335,-.7349;2.0632,1.2727,-1.2606;.6829,.6538,.687;2.5751,2.6926,-1.0563;-1.947,1.4448,1.0405;-2.7984,.3586,.4552;-3.8402,.676,-.4105;-2.5575,-.9804,.7515;-4.6243,-.319,-.9738;-3.3409,-1.9762,.1885;-4.3749,-1.6503,-.6769;2.4856,-.8047,1.3757;3.1683,-1.4221,-1.5219;4.8767,-.5647,.9949;4.6246,.4164,-.4392;4.157,1.0262,1.1533;3.5944,-3.7099,-.6142;4.7127,-2.5373,.0544;3.3499,-3.1061,1.019;1.3586,-3.1252,-1.3632;.8964,-2.505,.2196;.6949,-1.5073,-1.2151;2.7884,.7074,-1.8467;1.152,1.2864,-1.8633;3.5343,2.7018,-.5407;2.7101,3.18,-2.0224;1.8753,3.2942,-.4782;-2.5008,2.3821,1.1038;-1.5927,1.1987,2.0401;-4.0417,1.7141,-.6482;-1.7512,-1.2412,1.4237;-5.4316,-.0534,-1.6437;-3.1438,-3.0126,.4301;-4.9858,-2.4292,-1.1141; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4406710/Gau-20023.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4406710/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/esprocarb/g #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization esprocarb CONF1 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 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 1.7992 1.8192 1.2107 1.4664 1.4539 1.3537 1.5414 1.5251 1.0903 1.5276 1.5262 1.0977 1.0886 1.092 1.0895 1.0902 1.0895 1.0925 1.0908 1.0913 1.0898 1.5232 1.0904 1.0926 1.089 1.0904 1.089 1.4991 1.0905 1.0887 1.3912 1.3923 1.3863 1.0839 1.3865 1.0817 1.3867 1.0822 1.3872 1.0823 1.0821 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 99.8558 118.7196 118.1847 122.8486 111.4748 110.8716 105.8 113.2653 107.3438 107.6647 110.6595 111.7838 108.7187 109.7925 107.5232 108.2308 110.6751 112.5959 110.5939 107.2567 107.2061 108.2995 110.5408 112.8668 110.9273 107.0647 107.3258 107.8742 110.3576 111.1441 112.7415 107.6697 107.1892 107.5142 114.5633 107.4845 109.5973 109.3815 110.0332 105.347 120.9943 114.3154 124.6902 111.5508 109.8436 111.724 107.8623 108.0599 107.6403 112.6909 104.7496 107.9434 110.9236 112.3031 107.8342 120.1925 121.0293 118.7747 120.8396 119.6171 119.5433 120.4356 119.5422 120.0219 120.0224 119.8263 120.1512 120.3791 119.6229 119.9978 119.548 120.2053 120.2461 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -10.5227 169.3758 -88.6612 150.6516 35.934 -70.4083 56.7677 173.2168 104.047 -128.7769 -12.3279 -103.0366 18.7344 132.7319 82.7817 -155.4473 -41.4497 -175.4747 4.4194 -1.2636 178.6306 -172.6854 -49.9742 69.4411 61.4492 -175.8395 -56.4243 -57.2566 65.4547 -175.1301 170.2285 -69.7391 51.5721 -63.5849 56.4475 177.7588 54.9354 174.9678 -63.7209 176.8636 -63.2604 57.9316 53.0008 172.8768 -65.9311 -64.5344 55.3416 176.5336 -177.9702 -58.5884 62.2071 -54.7662 64.6156 -174.589 62.3271 -178.2911 -57.4956 61.4941 -178.9596 -59.5803 -59.235 60.3114 179.6906 -174.5063 -54.9599 64.4193 -90.1573 89.1475 26.9269 -153.7683 147.6726 -33.0226 179.1105 -0.8654 -0.2099 179.8142 -179.0952 0.7316 0.2193 -179.9539 0.0012 179.8865 179.9771 -0.1376 -0.021 -179.8331 -179.8469 0.3409 0.1999 179.934 -179.685 0.0491 -0.1903 -179.9244 179.6211 -0.1129 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1507.3859708398 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= 1.77D-06 NBF= 542 NBsUse= 542 1.00D-06 EigRej= -1.00D+00 NBFU= 542 Berny optimization. local minimum Step number 14 out of a maximum of 220 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00115 0.00237 0.00343 0.00410 0.00450 0.00459 0.00638 0.00851 0.01073 0.01333 0.01558 0.01952 0.02181 0.02197 0.02239 0.02246 0.02255 0.02262 0.02264 0.02267 0.02377 0.03637 0.03795 0.04522 0.04665 0.04896 0.05079 0.05276 0.05387 0.05473 0.05513 0.05548 0.05620 0.05642 0.05669 0.05724 0.06417 0.06522 0.06743 0.08658 0.09798 0.11686 0.13101 0.14155 0.14483 0.15870 0.15962 0.15989 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16003 0.16008 0.16017 0.16029 0.16053 0.16067 0.16180 0.16881 0.17365 0.19267 0.20224 0.20659 0.21709 0.22004 0.22101 0.22481 0.23526 0.24828 0.25287 0.25433 0.27098 0.28039 0.29669 0.29843 0.30140 0.30503 0.32438 0.33471 0.33948 0.34457 0.34530 0.34572 0.34675 0.34688 0.34731 0.34754 0.34780 0.34788 0.34792 0.34852 0.34882 0.34904 0.34922 0.34977 0.35038 0.35288 0.35535 0.35724 0.35734 0.35753 0.35811 0.36499 0.38835 0.43046 0.43213 0.44827 0.47314 0.47530 0.47768 0.48391 0.53866 0.62424 0.99599 -7.71989391e-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 3.46277 3.49195 2.30389 2.80458 2.77594 2.57511 2.93102 2.89612 2.06022 2.90419 2.90148 2.07590 2.06123 2.06756 2.06313 2.06586 2.06335 2.07006 2.06607 2.06663 2.06297 2.89502 2.06149 2.06493 2.06206 2.06731 2.06242 2.84363 2.06222 2.05769 2.64422 2.64470 2.63182 2.05149 2.63350 2.04630 2.63583 2.04933 2.63479 2.04951 2.04905 1.71734 2.07353 2.05259 2.14950 1.94265 1.93142 1.83056 1.98569 1.87493 1.89025 1.93465 1.94629 1.89011 1.92220 1.87839 1.89007 1.92829 1.95631 1.92435 1.87877 1.88098 1.89286 1.92553 1.96478 1.93095 1.87505 1.87788 1.88657 1.92751 1.93244 1.95804 1.88830 1.88063 1.87435 1.99516 1.87015 1.89992 1.91628 1.92354 1.85275 2.09801 2.01098 2.17420 1.94157 1.91606 1.93916 1.89002 1.88989 1.88552 1.97419 1.81518 1.86121 1.94578 1.95689 1.90306 2.10263 2.10559 2.07486 2.10746 2.08586 2.08986 2.10129 2.07851 2.10323 2.09484 2.09192 2.09642 2.10039 2.08822 2.09457 2.08752 2.09710 2.09855 -0.23570 2.90330 -1.44281 2.72642 0.71622 -1.21997 1.00622 3.04100 1.79399 -2.26300 -0.22822 -1.79030 0.33716 2.33383 1.48644 -2.66929 -0.67262 -3.06347 0.07540 -0.05551 3.08336 -3.02022 -0.87181 1.20613 1.06652 -3.06826 -0.99032 -1.02547 1.12293 -3.08231 2.97075 -1.21712 0.89338 -1.11007 0.98526 3.09576 0.97324 3.06856 -1.10412 3.08548 -1.10335 1.00953 0.92323 3.01758 -1.15272 -1.13374 0.96062 3.07350 -3.12365 -1.03251 1.06122 -0.96817 1.12298 -3.06647 1.08157 -3.11047 -1.01674 1.06779 -3.12371 -1.03916 -1.03419 1.05750 -3.14113 -3.06907 -0.97738 1.10717 -1.49939 1.62579 0.53896 -2.61904 2.67830 -0.47970 3.12342 -0.01501 -0.00205 -3.14048 -3.12232 0.00094 0.00312 3.12638 -0.00092 3.13851 3.13751 -0.00625 -0.00124 3.14157 -3.12424 0.01857 0.00282 3.14077 -3.13660 0.00135 -0.00175 -3.13969 3.13861 0.00067 0.00000 0.00001 -0.00000 0.00002 0.00000 -0.00001 0.00001 -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 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0.00020 0.00018 0.00005 0.00007 0.00007 0.00003 0.00004 0.00004 0.00003 0.00005 0.00004 -0.00012 -0.00002 -0.00007 0.00003 -0.00013 -0.00003 0.00011 0.00011 0.00001 0.00001 -0.00012 -0.00009 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00004 -0.00002 0.00000 -0.00002 -0.00003 -0.00002 -0.00003 0.00001 0.00002 -0.00002 -0.00001 0.00004 0.00008 -0.00001 0.00006 0.00002 -0.00003 0.00001 -0.00001 -0.00000 -0.00000 0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00011 -0.00003 0.00004 -0.00001 0.00005 -0.00002 -0.00001 0.00002 0.00001 -0.00005 0.00004 0.00006 -0.00003 -0.00002 -0.00002 -0.00004 -0.00000 0.00004 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 0.00000 -0.00003 -0.00000 -0.00002 0.00002 -0.00002 0.00001 0.00000 0.00002 -0.00008 -0.00001 0.00009 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00009 -0.00003 -0.00000 0.00006 0.00003 0.00002 0.00002 -0.00001 -0.00001 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 -0.00001 0.00001 -0.00006 -0.00010 -0.00007 -0.00007 -0.00008 0.00001 0.00005 -0.00002 -0.00001 0.00003 -0.00004 -0.00009 -0.00008 -0.00006 -0.00007 -0.00006 -0.00004 -0.00002 -0.00007 -0.00004 -0.00009 -0.00001 0.00004 0.00001 -0.00004 0.00001 -0.00002 0.00000 0.00005 0.00002 -0.00009 -0.00008 -0.00007 -0.00002 -0.00002 -0.00000 -0.00003 -0.00003 -0.00001 0.00005 0.00005 0.00005 -0.00004 -0.00004 -0.00004 0.00002 0.00003 0.00003 0.00003 0.00003 0.00005 0.00011 0.00011 0.00013 0.00005 0.00005 0.00007 0.00005 0.00006 0.00006 0.00003 0.00004 0.00004 0.00000 0.00001 0.00001 0.00005 -0.00003 -0.00001 -0.00008 0.00009 0.00001 -0.00011 -0.00009 -0.00003 -0.00002 0.00012 0.00008 0.00005 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00006 0.00002 -0.00002 0.00003 0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00003 0.00003 0.00004 0.00000 0.00003 0.00001 -0.00001 0.00004 -0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00003 0.00004 -0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00004 0.00003 -0.00002 0.00004 -0.00002 0.00001 -0.00003 0.00001 0.00002 -0.00000 0.00002 -0.00005 0.00001 0.00001 0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00022 0.00015 -0.00009 -0.00008 -0.00010 0.00001 0.00003 -0.00000 0.00001 0.00003 -0.00001 -0.00017 -0.00011 -0.00010 -0.00016 -0.00011 -0.00010 0.00013 0.00005 0.00012 0.00005 -0.00003 -0.00002 -0.00002 -0.00006 -0.00004 -0.00004 -0.00003 -0.00001 -0.00001 0.00004 0.00004 0.00003 0.00009 0.00008 0.00008 0.00007 0.00007 0.00006 0.00019 0.00020 0.00019 0.00015 0.00016 0.00015 0.00018 0.00018 0.00018 0.00025 0.00025 0.00025 0.00028 0.00027 0.00028 0.00025 0.00025 0.00026 0.00010 0.00013 0.00012 0.00006 0.00009 0.00008 0.00004 0.00006 0.00005 -0.00007 -0.00004 -0.00008 -0.00006 -0.00005 -0.00002 0.00001 0.00002 -0.00002 -0.00001 -0.00000 -0.00001 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00002 -0.00000 0.00001 0.00000 0.00002 3.46281 3.49199 2.30389 2.80461 2.77595 2.57511 2.93106 2.89612 2.06022 2.90420 2.90150 2.07589 2.06123 2.06756 2.06313 2.06586 2.06335 2.07006 2.06607 2.06662 2.06296 2.89503 2.06149 2.06492 2.06205 2.06731 2.06242 2.84362 2.06221 2.05768 2.64422 2.64470 2.63181 2.05149 2.63350 2.04630 2.63584 2.04933 2.63478 2.04951 2.04905 1.71734 2.07353 2.05261 2.14948 1.94269 1.93142 1.83054 1.98568 1.87493 1.89023 1.93466 1.94632 1.89010 1.92219 1.87838 1.89006 1.92830 1.95630 1.92434 1.87876 1.88098 1.89286 1.92554 1.96478 1.93093 1.87505 1.87789 1.88657 1.92752 1.93243 1.95805 1.88830 1.88062 1.87436 1.99512 1.87018 1.89990 1.91632 1.92352 1.85275 2.09798 2.01098 2.17422 1.94157 1.91608 1.93911 1.89003 1.88990 1.88553 1.97416 1.81518 1.86121 1.94579 1.95690 1.90308 2.10264 2.10557 2.07486 2.10746 2.08585 2.08987 2.10129 2.07851 2.10324 2.09484 2.09194 2.09641 2.10039 2.08822 2.09457 2.08753 2.09709 2.09856 -0.23548 2.90345 -1.44290 2.72633 0.71612 -1.21996 1.00625 3.04100 1.79400 -2.26298 -0.22823 -1.79046 0.33705 2.33372 1.48628 -2.66940 -0.67272 -3.06334 0.07545 -0.05538 3.08341 -3.02025 -0.87183 1.20611 1.06646 -3.06830 -0.99037 -1.02550 1.12292 -3.08233 2.97079 -1.21708 0.89342 -1.10998 0.98534 3.09584 0.97331 3.06863 -1.10406 3.08567 -1.10315 1.00972 0.92338 3.01774 -1.15257 -1.13356 0.96080 3.07368 -3.12340 -1.03226 1.06148 -0.96788 1.12326 -3.06619 1.08182 -3.11022 -1.01649 1.06789 -3.12358 -1.03903 -1.03413 1.05759 -3.14105 -3.06903 -0.97732 1.10723 -1.49946 1.62575 0.53888 -2.61909 2.67825 -0.47972 3.12343 -0.01499 -0.00207 -3.14048 -3.12232 0.00094 0.00314 3.12640 -0.00091 3.13852 3.13750 -0.00625 -0.00125 3.14155 -3.12425 0.01856 0.00283 3.14075 -3.13660 0.00133 -0.00176 -3.13968 3.13862 0.00069 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.000930 0.000212 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.979818e-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 1.8324 1.8479 1.2192 1.4841 1.469 1.3627 1.551 1.5326 1.0902 1.5368 1.5354 1.0985 1.0908 1.0941 1.0918 1.0932 1.0919 1.0954 1.0933 1.0936 1.0917 1.532 1.0909 1.0927 1.0912 1.094 1.0914 1.5048 1.0913 1.0889 1.3993 1.3995 1.3927 1.0856 1.3936 1.0829 1.3948 1.0845 1.3943 1.0846 1.0843 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 98.3962 118.8045 117.6048 123.1574 111.3055 110.6621 104.8832 113.7714 107.4257 108.3035 110.8471 111.5139 108.2956 110.1339 107.6238 108.2933 110.483 112.0882 110.2569 107.6453 107.7722 108.4527 110.3248 112.5736 110.6355 107.4326 107.5948 108.0923 110.4384 110.7208 112.1874 108.1918 107.7521 107.3925 114.3143 107.1519 108.8576 109.7948 110.2106 106.1547 120.2071 115.2204 124.5723 111.244 109.7824 111.1057 108.2902 108.2825 108.0323 113.1128 104.002 106.6397 111.4851 112.1218 109.0375 120.4716 120.6414 118.8805 120.7485 119.5111 119.7402 120.3951 119.0901 120.5064 120.0256 119.8583 120.116 120.3437 119.6464 120.0099 119.6062 120.1552 120.2383 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -13.5044 166.3468 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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 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2.471140 4.954594 0.000000 5.618922 4.725206 6.028332 6.265672 5.884105 7.787055 6.496745 4.456149 6.919463 5.234977 8.225666 4.670389 3.403128 3.865084 2.147926 3.394906 1.084555 2.152407 5.872752 6.584173 8.154703 8.357434 8.199857 6.506453 7.564046 6.163449 4.565311 3.779016 4.297995 7.268218 6.515290 8.798961 8.906954 8.162752 5.487179 4.753648 4.950683 2.479831 4.293927 0.000000 6.335357 6.426363 7.337255 7.895663 7.426376 9.416218 8.276522 5.922570 7.833343 6.580623 9.096434 5.395011 3.890366 3.397745 3.401447 2.154245 2.154625 1.084311 7.749046 7.850961 9.951024 9.788535 9.833375 8.170004 9.332879 8.180339 5.864247 5.611208 5.416965 8.192922 7.118968 9.881539 9.548348 8.996435 5.886683 5.898467 4.292331 4.299086 2.483648 2.482765 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:.5527,-2.0182,.0598;-.3071,-.1149,1.7121;-1.7404,-.5761,-.0088;-2.6598,.5112,.4096;-2.5407,1.7416,-.5273;-4.0909,-.0172,.5563;-3.365,2.9213,.0118;-1.0769,2.1636,-.7191;-2.0229,-1.3018,-1.2544;-.5939,-.7444,.7082;-2.6466,-2.6861,-1.0504;2.0454,-1.5676,1.0514;2.8298,-.4305,.4546;3.8001,-.6742,-.5237;2.5885,.8892,.8533;4.5143,.3758,-1.0954;3.3019,1.9404,.2806;4.2654,1.6887,-.6952;-2.3044,.815,1.3944;-2.9524,1.469,-1.5086;-4.7283,.7327,1.0265;-4.5363,-.2724,-.4099;-4.1022,-.9076,1.188;-3.2298,3.8007,-.6234;-4.4345,2.7041,.0465;-3.0394,3.1898,1.0227;-1.0146,3.0421,-1.3668;-.6174,2.4141,.2412;-.4759,1.3728,-1.172;-2.6945,-.6774,-1.8452;-1.0989,-1.3854,-1.8317;-3.6078,-2.6152,-.5388;-2.8084,-3.1659,-2.0201;-1.9914,-3.3293,-.4603;2.6322,-2.4873,1.0781;1.6948,-1.3406,2.057;3.9948,-1.6939,-.8413;1.8284,1.083,1.5998;5.2651,.1702,-1.8504;3.1051,2.9584,.5987;4.8208,2.5077,-1.1384; 0.5796682 0.2381528 0.1927735 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= 1.89D-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 -6.70841142e-01 -3.85625648e-02 -7.56502471e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 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 -0.002524434 0.010420651 -0.007059901 -0.004092466 -0.008967023 0.013239251 0.001838044 0.000378101 -0.000636357 0.004046156 -0.003417899 0.003490204 0.000842446 -0.001102739 -0.001982000 0.004460044 0.001572582 0.001533949 0.003121801 -0.003101527 0.000644855 -0.004006022 -0.001615538 -0.001612041 0.001386808 0.000574358 -0.008519653 0.001076405 0.002209763 -0.003852171 0.002162027 0.004376723 0.000416305 -0.004978594 0.001119159 0.005730484 0.000521560 0.001816282 0.002231486 -0.001754710 0.004913619 -0.001886328 0.004016595 -0.002279138 0.003961545 -0.003850237 0.001613236 -0.003428735 0.001219177 -0.004934362 0.001173795 -0.003090982 -0.004148507 -0.002295790 -0.001618280 0.000411812 -0.000116998 0.000193374 0.000806258 -0.000470400 0.000662797 -0.001191040 0.000592327 0.000005640 0.000405504 -0.001543265 -0.000630059 0.001529348 0.000734725 -0.000334981 -0.001629229 -0.001347212 0.001518945 0.000706512 0.000024510 -0.000851873 -0.000195460 0.001902439 0.000187760 -0.001600531 -0.001212940 -0.000381034 0.000235587 0.001857839 -0.000544536 0.001889084 -0.000031371 0.000445148 -0.000588315 0.000003603 -0.000946084 -0.000271436 0.000369758 0.001387125 -0.000557958 0.000948636 0.000208217 0.000929116 -0.002383877 -0.001091670 0.000250117 0.000866758 -0.000227004 0.000932176 -0.000616502 0.001806949 -0.001168453 -0.000017206 -0.000038980 0.001314221 -0.000175435 0.001742164 0.000721559 0.000715151 -0.001273815 0.000391081 -0.001009444 0.000315160 -0.001603751 0.000388037 -0.000928582 -0.001143944 -0.000628028 0.013239251 0.002800713 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1113.91089030926 -1113.91089421270 -0.000003903447 -1113.91089419017 0.000000022530 -1113.91089427562 -0.000000085448 -1113.91089427841 -0.000000002783 -1113.91089427908 -0.000000000674 -1113.91089427926 -0.000000000183 -1113.91089427920 0.000000000061 -1113.91089427927 -0.000000000065 -1113.91089427923 0.000000000037 -1113.91089428 10 1.110025117762e+03 -5.621315379672e+03 1.891645412046e+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) PT85102.200S 2022-11-15T16:34:33.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 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 0.002960 -0.256916 0.432803 -0.437162 0.509304 -0.571085 -0.685064 -0.532482 -0.224829 -0.405573 -0.475889 -0.613170 1.115836 -0.193809 -0.372827 -0.252872 -0.351658 -0.134682 0.193106 0.129195 0.146667 0.160755 0.157341 0.140159 0.133578 0.147043 0.136231 0.161106 0.152584 0.162817 0.185387 0.140552 0.142188 0.157410 0.184122 0.199571 0.105396 0.146342 0.122389 0.121158 0.122019 -0.00000 -88.85090 -19.09864 -14.34909 -10.29452 -10.21661 -10.21348 -10.20437 -10.18402 -10.18231 -10.17469 -10.17387 -10.17351 -10.17276 -10.16995 -10.16947 -10.16853 -10.16426 -10.15534 -7.93748 -5.90114 -5.89737 -5.89169 -1.05357 -0.94820 -0.86179 -0.81937 -0.80011 -0.76704 -0.75271 -0.74664 -0.73615 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1.02655 1.03934 1.04510 1.05977 1.06767 1.07913 1.09761 1.09838 1.10688 1.11655 1.12286 1.13066 1.14325 1.14619 1.16122 1.17257 1.18866 1.21867 1.23751 1.26392 1.28083 1.29755 1.31418 1.32125 1.33096 1.34313 1.36429 1.38143 1.39057 1.40303 1.42755 1.43166 1.44203 1.45293 1.46646 1.47479 1.48168 1.49183 1.49952 1.51399 1.52000 1.52622 1.52999 1.54598 1.55024 1.55197 1.55964 1.56403 1.57491 1.57794 1.58284 1.58740 1.59775 1.60117 1.60824 1.61320 1.62304 1.63067 1.63566 1.64296 1.65448 1.65944 1.66708 1.67291 1.67667 1.68002 1.68275 1.69879 1.70747 1.72779 1.73763 1.74381 1.74851 1.75973 1.76263 1.77983 1.78196 1.78349 1.79188 1.79316 1.80572 1.81541 1.82214 1.83374 1.83949 1.86102 1.86382 1.86990 1.88525 1.89127 1.90036 1.90816 1.91193 1.93432 1.93779 1.94236 1.94894 1.95820 1.96062 1.97047 1.98621 1.99045 2.01890 2.03380 2.04365 2.05665 2.07214 2.07998 2.09746 2.10022 2.10581 2.11826 2.12274 2.15201 2.17960 2.18588 2.19603 2.20183 2.21161 2.22704 2.23457 2.25461 2.28428 2.29982 2.31164 2.33536 2.33793 2.36054 2.36764 2.37159 2.39353 2.40368 2.41058 2.41697 2.42334 2.44744 2.45304 2.46898 2.48045 2.49581 2.50396 2.50611 2.52163 2.52690 2.52893 2.54192 2.54740 2.56112 2.57595 2.58080 2.59123 2.60384 2.61797 2.63091 2.63978 2.64115 2.64989 2.66866 2.67304 2.68474 2.69588 2.69856 2.70593 2.70906 2.71859 2.72250 2.72901 2.74648 2.75490 2.76194 2.76719 2.77447 2.78690 2.79215 2.81274 2.81826 2.84135 2.84455 2.85189 2.86060 2.87432 2.89051 2.90509 2.91333 2.92573 2.94063 2.94925 2.95729 2.96185 2.96839 2.97932 2.98945 2.99143 3.01209 3.03782 3.09916 3.10237 3.14443 3.16136 3.18773 3.20270 3.24604 3.27400 3.29188 3.32135 3.36216 3.37538 3.39958 3.48026 3.50367 3.51207 3.52281 3.54579 3.63552 3.66480 3.69140 3.69668 3.78153 3.79119 3.79654 3.80077 3.80924 3.81537 3.82274 3.84390 3.85014 3.86315 3.98384 3.99658 4.00960 4.03808 4.05247 4.15083 4.16244 4.16636 4.24405 4.29653 4.29971 4.34493 4.85186 4.87837 4.91531 5.14203 5.28825 5.80020 8.01270 17.38187 17.52771 17.58137 23.61178 23.79497 23.84521 23.87838 23.89191 23.90280 23.96617 23.96896 23.97365 23.98578 23.99917 24.00453 24.07837 24.10271 24.19861 35.55357 50.03078 189.19828 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 0.027586 -0.257032 0.425299 -0.461671 0.532376 -0.578099 -0.681957 -0.551965 -0.209609 -0.407531 -0.483443 -0.534850 0.996697 -0.329672 -0.282917 -0.250869 -0.246544 -0.166693 0.194158 0.128752 0.147977 0.160852 0.158466 0.141123 0.134537 0.147778 0.136667 0.161360 0.155791 0.161696 0.183786 0.140868 0.143224 0.157489 0.180867 0.201334 0.107894 0.149123 0.123740 0.120549 0.122865 -0.00000 -7.00281358e-01 4.39400609e-02 -7.70718284e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7799 0.1117 -1.9590 2.6492 -110.7787 -115.6893 -121.9770 -1.1428 -0.2254 0.5296 5.3696 0.4590 -5.8287 -1.1428 -0.2254 0.5296 -31.8409 6.9262 -3.3326 9.7691 -6.8675 -21.7280 -5.8497 -4.4326 1.5540 -6.8115 -5614.9526 -2111.1018 -682.6623 -10.3153 -148.4726 15.0679 -1.6469 7.8599 5.1924 -1225.4160 -1020.9863 -454.1518 -13.4793 4.7493 -2.4462 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1113.9108943 2.904E-9 4.129E-6 4.027654,0.3140711,-4.3417251,-0.7780367,0.1049266,-0.3458339 C01 [X(C15H23N1O1S1)] 0.6950905 -0.0231774 -0.7763011 0.000001860 0.000003376 -0.000010689 -0.000011369 0.000004443 -0.000000986 -0.000016367 0.000011941 0.000009300 0.000007161 -0.000002916 -0.000005739 0.000004457 -0.000003684 0.000007046 -0.000001977 -0.000002292 0.000000139 -0.000000365 -0.000001424 -0.000003438 -0.000004882 -0.000002838 -0.000000555 0.000001476 -0.000001038 -0.000005762 0.000020992 -0.000004761 0.000001042 0.000001261 0.000001835 0.000000126 -0.000010052 -0.000004789 0.000013555 0.000002197 0.000007570 -0.000007166 -0.000001308 -0.000003015 0.000001975 0.000001711 -0.000001739 0.000001827 0.000000428 0.000002363 0.000000617 -0.000000111 0.000001130 0.000001254 0.000001517 -0.000000561 0.000000813 0.000003770 0.000001939 -0.000001105 -0.000002219 -0.000000008 0.000001407 0.000001510 -0.000000547 -0.000000933 0.000000765 -0.000001042 0.000001419 0.000000398 -0.000000981 0.000000360 0.000001628 -0.000000609 -0.000000160 -0.000000153 -0.000000671 0.000001102 -0.000000872 0.000000643 -0.000001849 -0.000001448 -0.000000486 0.000000284 0.000001418 0.000001845 -0.000002019 -0.000000451 -0.000004346 -0.000002327 -0.000000773 -0.000000025 -0.000000679 0.000001891 -0.000000678 0.000002200 -0.000001608 -0.000000052 -0.000002035 -0.000000299 0.000000877 0.000000557 -0.000001763 -0.000002303 0.000000137 0.000002218 0.000000205 -0.000000742 0.000000479 0.000001382 -0.000000870 0.000000746 0.000000647 0.000001116 -0.000000434 0.000000832 0.000001017 -0.000000487 -0.000001605 0.000000137 0.000000702 0.000000444 -0.000000289 -0.000001648 0.000000940 -0.000000088 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:-.513,1.9924,.0791;.3982,.0935,1.7088;1.8086,.5983,-.0188;2.7532,-.4733,.3834;2.6521,-1.6981,-.5628;4.1743,.0832,.5238;3.5045,-2.8651,-.0399;1.1959,-2.1485,-.7472;2.0665,1.3399,-1.2604;.6644,.7371,.7081;2.6633,2.735,-1.0494;-1.9885,1.503,1.0781;-2.754,.355,.4776;-3.7366,.5869,-.4912;-2.4827,-.9626,.8634;-4.4335,-.4729,-1.0664;-3.1788,-2.0235,.2872;-4.1547,-1.7836,-.6792;2.4116,-.7925,1.3683;3.0506,-1.409,-1.5448;4.8305,-.6574,.9829;4.607,.3554,-.4435;4.1722,.9683,1.1629;3.3825,-3.7418,-.6815;4.5696,-2.6263,-.0114;3.1923,-3.1486,.9711;1.1466,-3.0227,-1.4018;.749,-2.4163,.2143;.5753,-1.3665,-1.1889;2.7462,.7344,-1.8615;1.1366,1.4093,-1.83;3.6297,2.6796,-.5457;2.8078,3.226,-2.0163;1.9996,3.3597,-.4491;-2.5938,2.4102,1.1169;-1.6256,1.275,2.0791;-3.9546,1.6049,-.7988;-1.713,-1.147,1.6025;-5.1941,-.2765,-1.814;-2.9587,-3.0399,.5952;-4.6966,-2.6102,-1.1251; Gaussian 16 GINC-DEPAZ24 APULGAR Optimization esprocarb CONF1 gas 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:-.513,1.9924,.0791;.3982,.0935,1.7088;1.8086,.5983,-.0188;2.7532,-.4733,.3834;2.6521,-1.6981,-.5628;4.1743,.0832,.5238;3.5045,-2.8651,-.0399;1.1959,-2.1485,-.7472;2.0665,1.3399,-1.2604;.6644,.7371,.7081;2.6633,2.735,-1.0494;-1.9885,1.503,1.0781;-2.754,.355,.4776;-3.7366,.5869,-.4912;-2.4827,-.9626,.8634;-4.4335,-.4729,-1.0664;-3.1788,-2.0235,.2872;-4.1547,-1.7836,-.6792;2.4116,-.7925,1.3683;3.0506,-1.409,-1.5448;4.8305,-.6574,.9829;4.607,.3554,-.4435;4.1722,.9683,1.1629;3.3825,-3.7418,-.6815;4.5696,-2.6263,-.0114;3.1923,-3.1486,.9711;1.1466,-3.0227,-1.4018;.749,-2.4163,.2143;.5753,-1.3665,-1.1889;2.7462,.7344,-1.8615;1.1366,1.4093,-1.83;3.6297,2.6796,-.5457;2.8078,3.226,-2.0163;1.9996,3.3597,-.4491;-2.5938,2.4102,1.1169;-1.6256,1.275,2.0791;-3.9546,1.6049,-.7988;-1.713,-1.147,1.6025;-5.1941,-.2765,-1.814;-2.9587,-3.0399,.5952;-4.6966,-2.6102,-1.1251; Optimization esprocarb CONF1 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 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/gas/CONF1/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 1.8324 1.8479 1.2192 1.4841 1.469 1.3627 1.551 1.5326 1.0902 1.5368 1.5354 1.0985 1.0908 1.0941 1.0918 1.0932 1.0919 1.0954 1.0933 1.0936 1.0917 1.532 1.0909 1.0927 1.0912 1.094 1.0914 1.5048 1.0913 1.0889 1.3993 1.3995 1.3927 1.0856 1.3936 1.0829 1.3948 1.0845 1.3943 1.0846 1.0843 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 98.3962 118.8045 117.6048 123.1574 111.3055 110.6621 104.8832 113.7714 107.4257 108.3035 110.8471 111.5139 108.2956 110.1339 107.6238 108.2933 110.483 112.0882 110.2569 107.6453 107.7722 108.4527 110.3248 112.5736 110.6355 107.4326 107.5948 108.0923 110.4384 110.7208 112.1874 108.1918 107.7521 107.3925 114.3143 107.1519 108.8576 109.7948 110.2106 106.1547 120.2071 115.2204 124.5723 111.244 109.7824 111.1057 108.2902 108.2825 108.0323 113.1128 104.002 106.6397 111.4851 112.1218 109.0375 120.4716 120.6414 118.8805 120.7485 119.5111 119.7402 120.3951 119.0901 120.5064 120.0256 119.8583 120.116 120.3437 119.6464 120.0099 119.6062 120.1552 120.2383 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -13.5044 166.3468 -82.6669 156.2122 41.0364 -69.8991 57.6522 174.2365 102.7881 -129.6606 -13.0763 -102.5766 19.3179 133.7183 85.1667 -152.9388 -38.5384 -175.5239 4.3199 -3.1802 176.6636 -173.0458 -49.9512 69.106 61.107 -175.7985 -56.7413 -58.7554 64.3392 -176.6036 170.2112 -69.7356 51.1872 -63.6022 56.4511 177.3738 55.7624 175.8157 -63.2615 176.7848 -63.2175 57.8417 52.8969 172.8946 -66.0462 -64.9583 55.0393 176.0986 -178.9721 -59.1582 60.8036 -55.4718 64.3421 -175.696 61.9693 -178.2168 -58.255 61.1799 -178.9751 -59.5392 -59.2545 60.5905 -179.9736 -175.8447 -55.9997 63.4362 -85.9089 93.151 30.8803 -150.0599 153.4554 -27.4848 178.9589 -0.8599 -0.1174 -179.9362 -178.8958 0.0539 0.1788 179.1286 -0.0525 179.8233 179.7658 -0.3583 -0.0711 179.9989 -179.0059 1.0641 0.1618 179.9526 -179.7137 0.0771 -0.1005 -179.8911 179.8292 0.0386 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00124 0.00153 0.00199 0.00285 0.00300 0.00392 0.00581 0.00610 0.00778 0.00969 0.01469 0.01563 0.01707 0.01732 0.02043 0.02145 0.02358 0.02441 0.02595 0.02813 0.02854 0.03794 0.03983 0.04273 0.04406 0.04438 0.04464 0.04542 0.04579 0.04591 0.04606 0.04654 0.04775 0.04839 0.04984 0.05261 0.05546 0.05877 0.06725 0.07660 0.08502 0.09110 0.10993 0.11600 0.11891 0.11976 0.12161 0.12230 0.12282 0.12345 0.12545 0.12681 0.12779 0.12914 0.13190 0.13675 0.14036 0.14215 0.14682 0.14890 0.15306 0.16350 0.16797 0.17893 0.18361 0.18591 0.19174 0.19445 0.19600 0.19937 0.20368 0.21724 0.23173 0.23727 0.25199 0.26586 0.28089 0.28607 0.28766 0.28949 0.29617 0.30632 0.31335 0.31727 0.32655 0.32887 0.32946 0.33183 0.33215 0.33294 0.33352 0.33550 0.33642 0.33716 0.33722 0.34140 0.34227 0.34404 0.34489 0.34582 0.34683 0.34877 0.35140 0.35423 0.35450 0.35635 0.36069 0.37979 0.40959 0.41387 0.45963 0.46178 0.46317 0.50207 0.51343 0.55395 0.78319 Angle between quadratic step and forces= 78.06 degrees. 1 2 0.00029183 0.00000005 0.00000004 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 3.46277 3.49195 2.30389 2.80458 2.77594 2.57511 2.93102 2.89612 2.06022 2.90419 2.90148 2.07590 2.06123 2.06756 2.06313 2.06586 2.06335 2.07006 2.06607 2.06663 2.06297 2.89502 2.06149 2.06493 2.06206 2.06731 2.06242 2.84363 2.06222 2.05769 2.64422 2.64470 2.63182 2.05149 2.63350 2.04630 2.63583 2.04933 2.63479 2.04951 2.04905 1.71734 2.07353 2.05259 2.14950 1.94265 1.93142 1.83056 1.98569 1.87493 1.89025 1.93465 1.94629 1.89011 1.92220 1.87839 1.89007 1.92829 1.95631 1.92435 1.87877 1.88098 1.89286 1.92553 1.96478 1.93095 1.87505 1.87788 1.88657 1.92751 1.93244 1.95804 1.88830 1.88063 1.87435 1.99516 1.87015 1.89992 1.91628 1.92354 1.85275 2.09801 2.01098 2.17420 1.94157 1.91606 1.93916 1.89002 1.88989 1.88552 1.97419 1.81518 1.86121 1.94578 1.95689 1.90306 2.10263 2.10559 2.07486 2.10746 2.08586 2.08986 2.10129 2.07851 2.10323 2.09484 2.09192 2.09642 2.10039 2.08822 2.09457 2.08752 2.09710 2.09855 -0.23570 2.90330 -1.44281 2.72642 0.71622 -1.21997 1.00622 3.04100 1.79399 -2.26300 -0.22822 -1.79030 0.33716 2.33383 1.48644 -2.66929 -0.67262 -3.06347 0.07540 -0.05551 3.08336 -3.02022 -0.87181 1.20613 1.06652 -3.06826 -0.99032 -1.02547 1.12293 -3.08231 2.97075 -1.21712 0.89338 -1.11007 0.98526 3.09576 0.97324 3.06856 -1.10412 3.08548 -1.10335 1.00953 0.92323 3.01758 -1.15272 -1.13374 0.96062 3.07350 -3.12365 -1.03251 1.06122 -0.96817 1.12298 -3.06647 1.08157 -3.11047 -1.01674 1.06779 -3.12371 -1.03916 -1.03419 1.05750 -3.14113 -3.06907 -0.97738 1.10717 -1.49939 1.62579 0.53896 -2.61904 2.67830 -0.47970 3.12342 -0.01501 -0.00205 -3.14048 -3.12232 0.00094 0.00312 3.12638 -0.00092 3.13851 3.13751 -0.00625 -0.00124 3.14157 -3.12424 0.01857 0.00282 3.14077 -3.13660 0.00135 -0.00175 -3.13969 3.13861 0.00067 0.00000 0.00001 -0.00000 0.00002 0.00000 -0.00001 0.00001 -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 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00001 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 -0.00001 -0.00000 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -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 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00008 -0.00000 0.00004 0.00002 -0.00003 0.00001 -0.00001 -0.00000 -0.00001 0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00002 0.00003 -0.00002 0.00002 -0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00002 0.00002 -0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00000 -0.00002 -0.00001 -0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00005 0.00001 -0.00000 0.00003 0.00001 0.00000 -0.00005 -0.00001 0.00005 -0.00001 0.00003 -0.00004 0.00001 0.00001 0.00000 -0.00006 -0.00002 -0.00000 0.00003 0.00003 0.00002 0.00002 -0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00018 0.00011 -0.00007 -0.00006 -0.00007 0.00003 0.00005 0.00001 -0.00001 0.00002 -0.00003 -0.00019 -0.00018 -0.00017 -0.00016 -0.00014 -0.00013 0.00024 0.00016 0.00020 0.00013 0.00015 0.00016 0.00014 0.00012 0.00014 0.00012 0.00015 0.00017 0.00015 0.00008 0.00007 0.00008 0.00011 0.00011 0.00011 0.00011 0.00010 0.00011 0.00037 0.00038 0.00037 0.00034 0.00035 0.00034 0.00036 0.00037 0.00036 0.00038 0.00038 0.00039 0.00041 0.00041 0.00042 0.00040 0.00040 0.00041 0.00015 0.00018 0.00018 0.00015 0.00017 0.00017 0.00012 0.00015 0.00014 -0.00009 -0.00009 -0.00014 -0.00014 -0.00006 -0.00007 -0.00004 -0.00003 -0.00004 -0.00003 0.00005 0.00005 0.00005 0.00005 0.00001 0.00001 -0.00001 -0.00000 -0.00002 -0.00004 -0.00002 -0.00004 0.00002 0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00002 0.00007 0.00008 -0.00000 0.00004 0.00002 -0.00003 0.00001 -0.00001 -0.00000 -0.00001 0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00002 0.00003 -0.00002 0.00002 -0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00002 0.00002 -0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00000 -0.00002 -0.00001 -0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00005 0.00001 -0.00000 0.00003 0.00001 0.00000 -0.00005 -0.00001 0.00005 -0.00001 0.00003 -0.00004 0.00001 0.00001 0.00000 -0.00006 -0.00002 -0.00000 0.00003 0.00003 0.00002 0.00002 -0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00018 0.00011 -0.00007 -0.00006 -0.00007 0.00003 0.00005 0.00001 -0.00001 0.00002 -0.00003 -0.00019 -0.00018 -0.00017 -0.00016 -0.00014 -0.00013 0.00024 0.00016 0.00020 0.00013 0.00015 0.00016 0.00014 0.00012 0.00014 0.00012 0.00015 0.00017 0.00015 0.00008 0.00007 0.00008 0.00011 0.00011 0.00011 0.00011 0.00010 0.00011 0.00037 0.00038 0.00037 0.00034 0.00035 0.00034 0.00036 0.00037 0.00036 0.00038 0.00038 0.00039 0.00041 0.00041 0.00042 0.00040 0.00040 0.00041 0.00015 0.00018 0.00018 0.00015 0.00017 0.00017 0.00012 0.00015 0.00014 -0.00009 -0.00009 -0.00014 -0.00014 -0.00006 -0.00007 -0.00004 -0.00003 -0.00004 -0.00003 0.00005 0.00005 0.00005 0.00005 0.00001 0.00001 -0.00001 -0.00000 -0.00002 -0.00004 -0.00002 -0.00004 0.00002 0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00002 3.46284 3.49202 2.30388 2.80462 2.77596 2.57508 2.93103 2.89611 2.06022 2.90419 2.90150 2.07590 2.06123 2.06756 2.06313 2.06586 2.06335 2.07006 2.06607 2.06662 2.06296 2.89502 2.06149 2.06492 2.06206 2.06731 2.06242 2.84362 2.06221 2.05768 2.64422 2.64471 2.63182 2.05149 2.63350 2.04629 2.63583 2.04933 2.63479 2.04951 2.04905 1.71733 2.07351 2.05262 2.14948 1.94267 1.93142 1.83055 1.98569 1.87495 1.89022 1.93467 1.94630 1.89010 1.92219 1.87839 1.89006 1.92830 1.95632 1.92434 1.87875 1.88097 1.89286 1.92554 1.96480 1.93093 1.87504 1.87789 1.88656 1.92752 1.93244 1.95805 1.88830 1.88061 1.87436 1.99511 1.87017 1.89992 1.91631 1.92355 1.85275 2.09796 2.01097 2.17425 1.94156 1.91610 1.93912 1.89003 1.88990 1.88552 1.97413 1.81516 1.86121 1.94581 1.95693 1.90309 2.10264 2.10557 2.07485 2.10746 2.08585 2.08987 2.10129 2.07851 2.10324 2.09484 2.09194 2.09640 2.10039 2.08822 2.09457 2.08752 2.09709 2.09857 -0.23552 2.90341 -1.44288 2.72636 0.71615 -1.21994 1.00627 3.04101 1.79398 -2.26299 -0.22825 -1.79049 0.33698 2.33366 1.48628 -2.66943 -0.67276 -3.06323 0.07556 -0.05530 3.08349 -3.02007 -0.87165 1.20627 1.06664 -3.06813 -0.99020 -1.02532 1.12310 -3.08216 2.97082 -1.21704 0.89347 -1.10996 0.98536 3.09587 0.97335 3.06867 -1.10401 3.08585 -1.10297 1.00990 0.92357 3.01793 -1.15238 -1.13337 0.96099 3.07386 -3.12327 -1.03213 1.06161 -0.96776 1.12339 -3.06605 1.08196 -3.11007 -1.01633 1.06794 -3.12353 -1.03898 -1.03404 1.05768 -3.14096 -3.06895 -0.97723 1.10731 -1.49948 1.62570 0.53883 -2.61918 2.67824 -0.47977 3.12338 -0.01504 -0.00209 -3.14050 -3.12227 0.00099 0.00317 3.12643 -0.00091 3.13852 3.13750 -0.00626 -0.00126 3.14154 -3.12427 0.01853 0.00284 3.14077 -3.13658 0.00134 -0.00177 -3.13969 3.13861 0.00069 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.001548 0.000292 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.094970e-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 1.8324 1.8479 1.2192 1.4841 1.469 1.3627 1.551 1.5326 1.0902 1.5368 1.5354 1.0985 1.0908 1.0941 1.0918 1.0932 1.0919 1.0954 1.0933 1.0936 1.0917 1.532 1.0909 1.0927 1.0912 1.094 1.0914 1.5048 1.0913 1.0889 1.3993 1.3995 1.3927 1.0856 1.3936 1.0829 1.3948 1.0845 1.3943 1.0846 1.0843 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 98.3962 118.8045 117.6048 123.1574 111.3055 110.6621 104.8832 113.7714 107.4257 108.3035 110.8471 111.5139 108.2956 110.1339 107.6238 108.2933 110.483 112.0882 110.2569 107.6453 107.7722 108.4527 110.3248 112.5736 110.6355 107.4326 107.5948 108.0923 110.4384 110.7208 112.1874 108.1918 107.7521 107.3925 114.3143 107.1519 108.8576 109.7948 110.2106 106.1547 120.2071 115.2204 124.5723 111.244 109.7824 111.1057 108.2902 108.2825 108.0323 113.1128 104.002 106.6397 111.4851 112.1218 109.0375 120.4716 120.6414 118.8805 120.7485 119.5111 119.7402 120.3951 119.0901 120.5064 120.0256 119.8583 120.116 120.3437 119.6464 120.0099 119.6062 120.1552 120.2383 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -13.5044 166.3468 -82.6669 156.2122 41.0364 -69.8991 57.6522 174.2365 102.7881 -129.6606 -13.0763 -102.5766 19.3179 133.7183 85.1667 -152.9388 -38.5384 -175.5239 4.3199 -3.1802 176.6636 -173.0458 -49.9512 69.106 61.107 -175.7985 -56.7413 -58.7554 64.3392 -176.6036 170.2112 -69.7356 51.1872 -63.6022 56.4511 177.3738 55.7624 175.8157 -63.2615 176.7848 -63.2175 57.8417 52.8969 172.8946 -66.0462 -64.9583 55.0393 176.0986 -178.9721 -59.1582 60.8036 -55.4718 64.3421 -175.696 61.9693 -178.2168 -58.255 61.1799 -178.9751 -59.5392 -59.2545 60.5905 -179.9736 -175.8447 -55.9997 63.4362 -85.9089 93.151 30.8803 -150.0599 153.4554 -27.4848 178.9589 -0.8599 -0.1174 -179.9362 -178.8958 0.0539 0.1788 179.1286 -0.0525 179.8233 179.7658 -0.3583 -0.0711 179.9989 -179.0059 1.0641 0.1618 179.9526 -179.7137 0.0771 -0.1005 -179.8911 179.8292 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1505.7798593703 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 -0.0459037856 0.000000 2.663103 0.000000 2.709735 2.286643 0.000000 4.103727 2.761170 1.484121 0.000000 4.904058 3.667449 2.506204 1.551029 0.000000 5.080695 3.957628 2.481231 1.532561 2.582780 0.000000 6.304741 4.632542 3.856401 2.542465 1.536834 3.075442 0.000000 4.555202 3.419758 2.907021 2.551433 1.535395 3.932763 2.518680 0.000000 2.978895 3.626681 1.468966 2.541916 3.171596 3.034052 4.608595 3.631824 0.000000 1.832420 1.219164 1.362692 2.435936 3.390634 3.575051 4.647731 3.275168 2.490876 0.000000 3.451643 4.440256 2.521511 3.514867 4.459748 3.433711 5.752164 5.108132 1.531981 3.328136 0.000000 1.847860 2.842698 4.054541 5.183851 5.871515 6.348451 7.106566 5.177351 4.683807 2.785892 5.261490 0.000000 2.803924 3.394213 4.595928 5.569961 5.875680 6.933748 7.057334 4.834147 5.218041 3.447353 6.110918 1.504784 0.000000 3.562641 4.709591 5.565233 6.633742 6.785375 7.991597 8.034501 5.645925 5.902079 4.563917 6.773819 2.521477 1.399262 0.000000 3.636902 3.182727 4.650752 5.280561 5.379648 6.747126 6.346785 4.187078 5.523316 3.580062 6.619085 2.523825 1.399517 2.410028 0.000000 4.770777 5.600727 6.419346 7.331491 7.208336 8.771062 8.353937 5.882082 6.750844 5.531822 7.788161 3.805389 2.426977 1.392697 2.787400 0.000000 4.824720 4.392953 5.642849 6.132007 5.901514 7.652577 6.744052 4.497037 6.420384 4.750587 7.652501 3.805110 2.423702 2.780539 1.393588 2.410617 0.000000 5.300521 5.473163 6.455260 7.110964 6.808355 8.619993 7.761613 5.363448 6.985549 5.612663 8.187821 4.310709 2.806056 2.414375 2.418524 1.394823 1.394268 0.000000 4.239275 2.225963 2.054843 1.090223 2.146407 2.141677 2.733649 2.791415 3.402397 2.414220 4.283935 4.971415 5.366002 6.569722 4.923223 7.272258 5.825569 6.949221 0.000000 5.187115 4.458593 2.810837 2.163832 1.098520 2.787256 2.142636 2.150118 2.933600 3.921184 4.191480 6.383730 6.394952 7.152570 6.051081 7.557545 6.522226 7.266788 3.045442 0.000000 6.032508 4.553674 3.422349 2.169888 2.866707 1.090756 2.770995 4.292724 4.081796 4.401895 4.509446 7.153676 7.668439 8.781587 7.320523 9.489754 8.154737 9.206828 2.453105 3.181635 0.000000 5.400615 4.734390 2.840833 2.192458 2.837738 1.094108 3.427792 4.242327 2.844350 4.125031 3.131650 6.865277 7.418355 8.346878 7.328564 9.099654 8.173836 9.022090 3.069162 2.597817 1.763610 0.000000 4.916697 3.912271 2.668337 2.167788 3.521164 1.091761 4.072761 4.713942 3.231724 3.544698 3.208117 6.184388 6.986932 8.088863 6.935771 9.005774 7.984658 8.961213 2.498443 3.773822 1.763140 1.773467 0.000000 6.973820 5.415617 4.663980 3.494669 2.173494 4.087738 1.093204 2.706354 5.281115 5.420253 6.526937 7.710468 7.468861 8.333944 6.671612 8.480766 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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:.5527,-2.0182,.0598;-.3071,-.1149,1.7121;-1.7404,-.5761,-.0088;-2.6598,.5112,.4096;-2.5407,1.7416,-.5273;-4.0909,-.0172,.5563;-3.365,2.9213,.0118;-1.0769,2.1636,-.7191;-2.0229,-1.3018,-1.2544;-.5939,-.7444,.7082;-2.6466,-2.6861,-1.0504;2.0454,-1.5676,1.0514;2.8298,-.4305,.4546;3.8001,-.6742,-.5237;2.5885,.8892,.8533;4.5143,.3758,-1.0954;3.3019,1.9404,.2806;4.2654,1.6887,-.6952;-2.3044,.815,1.3944;-2.9524,1.469,-1.5086;-4.7283,.7327,1.0265;-4.5363,-.2724,-.4099;-4.1022,-.9076,1.188;-3.2298,3.8007,-.6234;-4.4345,2.7041,.0465;-3.0394,3.1898,1.0227;-1.0146,3.0421,-1.3668;-.6174,2.4141,.2412;-.4759,1.3728,-1.172;-2.6945,-.6774,-1.8452;-1.0989,-1.3854,-1.8317;-3.6078,-2.6152,-.5388;-2.8084,-3.1659,-2.0201;-1.9914,-3.3293,-.4603;2.6322,-2.4873,1.0781;1.6948,-1.3406,2.057;3.9948,-1.6939,-.8413;1.8284,1.083,1.5998;5.2651,.1702,-1.8504;3.1051,2.9584,.5987;4.8208,2.5077,-1.1384; 0.5796682 0.2381528 0.1927735 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= 1.89D-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 -1113.91089427927 -1113.91089428 1 1.110025117827e+03 -5.621315378352e+03 1.891645410661e+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 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= 830000000 NMat= 123 IRICut= 307 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 80.62% of shell-pairs survive, threshold= 0.20 IRatSp=81. 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= 2.10D+02 4.37D+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= 5.30D+01 1.08D+00. 123 vectors produced by pass 2 Test12= 3.38D-14 1.00D-09 XBig12= 4.75D-01 5.40D-02. 123 vectors produced by pass 3 Test12= 3.38D-14 1.00D-09 XBig12= 1.28D-03 2.88D-03. 123 vectors produced by pass 4 Test12= 3.38D-14 1.00D-09 XBig12= 2.55D-06 1.11D-04. 94 vectors produced by pass 5 Test12= 3.38D-14 1.00D-09 XBig12= 3.35D-09 3.73D-06. 23 vectors produced by pass 6 Test12= 3.38D-14 1.00D-09 XBig12= 3.93D-12 1.46D-07. 3 vectors produced by pass 7 Test12= 3.38D-14 1.00D-09 XBig12= 4.81D-15 5.83D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 735 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 242.932 4.221 215.725 -12.122 4.822 166.669 314.704 0.067 329.494 -22.352 19.756 288.613 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT71876.400S 2022-11-15T17:24:30.000 -88.85090 -19.09864 -14.34909 -10.29452 -10.21661 -10.21348 -10.20437 -10.18402 -10.18231 -10.17469 -10.17387 -10.17351 -10.17276 -10.16995 -10.16947 -10.16853 -10.16426 -10.15534 -7.93748 -5.90114 -5.89737 -5.89169 -1.05357 -0.94820 -0.86179 -0.81937 -0.80011 -0.76704 -0.75271 -0.74664 -0.73615 -0.68902 -0.67140 -0.65264 -0.63529 -0.60799 -0.58917 -0.57209 -0.54627 -0.51535 -0.49949 -0.48783 -0.47364 -0.46627 -0.45901 -0.45727 -0.44510 -0.43361 -0.42735 -0.42223 -0.42050 -0.41546 -0.40871 -0.39946 -0.39494 -0.39132 -0.38912 -0.38012 -0.37047 -0.36746 -0.35691 -0.35288 -0.34527 -0.34287 -0.33754 -0.33663 -0.32983 -0.26600 -0.25757 -0.25350 -0.25243 -0.23776 -0.02290 -0.01372 -0.00477 0.00123 0.00608 0.01234 0.01459 0.01918 0.02351 0.02817 0.03442 0.03834 0.04065 0.04464 0.04668 0.05018 0.05650 0.06118 0.06225 0.06785 0.06952 0.07240 0.07501 0.07821 0.08426 0.08539 0.09129 0.09208 0.09542 0.09993 0.10124 0.10486 0.11054 0.11277 0.11874 0.12418 0.13035 0.13134 0.13330 0.13708 0.14124 0.14259 0.14678 0.15234 0.15661 0.16045 0.16137 0.16336 0.16452 0.17055 0.17204 0.17510 0.17878 0.18212 0.18442 0.18650 0.18841 0.19366 0.19562 0.19707 0.19871 0.20050 0.20224 0.20584 0.20868 0.21109 0.21589 0.21894 0.22136 0.22258 0.22475 0.23246 0.23607 0.23690 0.23881 0.24051 0.24532 0.24773 0.25127 0.25410 0.25484 0.25890 0.26181 0.26584 0.26940 0.27247 0.27439 0.27718 0.28057 0.28478 0.29108 0.29540 0.30128 0.30324 0.30648 0.31088 0.31556 0.31809 0.32563 0.32860 0.33105 0.33817 0.34610 0.35105 0.35917 0.36144 0.36868 0.37272 0.38113 0.38408 0.39258 0.39568 0.40728 0.41251 0.41717 0.42907 0.43273 0.44269 0.44506 0.45729 0.45799 0.46799 0.48095 0.48878 0.50107 0.51843 0.52855 0.53100 0.53607 0.54421 0.54563 0.55119 0.55527 0.56344 0.56687 0.56965 0.57926 0.58434 0.58452 0.58954 0.59596 0.59703 0.60943 0.62135 0.62234 0.62729 0.64157 0.64453 0.64718 0.65286 0.66171 0.66460 0.66993 0.67709 0.68252 0.69036 0.69305 0.69657 0.69811 0.69952 0.70423 0.70893 0.71638 0.72302 0.72684 0.73197 0.73488 0.73870 0.74542 0.74995 0.75275 0.75946 0.76464 0.76782 0.77576 0.78109 0.78607 0.79781 0.80048 0.80546 0.81623 0.81667 0.81878 0.83183 0.83992 0.84651 0.84675 0.85991 0.86833 0.88325 0.89639 0.90666 0.91519 0.92494 0.93276 0.94077 0.96332 0.97656 0.98558 0.99094 1.00023 1.01054 1.01958 1.02655 1.03934 1.04510 1.05977 1.06767 1.07913 1.09761 1.09838 1.10688 1.11655 1.12286 1.13066 1.14325 1.14619 1.16122 1.17257 1.18866 1.21867 1.23751 1.26392 1.28083 1.29755 1.31418 1.32125 1.33096 1.34313 1.36429 1.38143 1.39057 1.40303 1.42755 1.43166 1.44203 1.45293 1.46646 1.47479 1.48168 1.49183 1.49952 1.51399 1.52000 1.52622 1.52999 1.54598 1.55024 1.55197 1.55964 1.56403 1.57491 1.57794 1.58284 1.58740 1.59775 1.60117 1.60824 1.61320 1.62304 1.63067 1.63566 1.64296 1.65448 1.65944 1.66708 1.67291 1.67667 1.68002 1.68275 1.69879 1.70747 1.72779 1.73763 1.74381 1.74851 1.75973 1.76263 1.77983 1.78196 1.78349 1.79188 1.79316 1.80572 1.81541 1.82214 1.83374 1.83949 1.86102 1.86382 1.86990 1.88525 1.89127 1.90036 1.90816 1.91193 1.93432 1.93779 1.94236 1.94894 1.95820 1.96062 1.97047 1.98621 1.99045 2.01890 2.03380 2.04365 2.05665 2.07214 2.07998 2.09746 2.10022 2.10581 2.11826 2.12274 2.15201 2.17960 2.18588 2.19603 2.20183 2.21161 2.22704 2.23457 2.25461 2.28428 2.29982 2.31164 2.33536 2.33793 2.36054 2.36764 2.37159 2.39353 2.40368 2.41058 2.41697 2.42334 2.44744 2.45304 2.46898 2.48045 2.49581 2.50396 2.50611 2.52163 2.52690 2.52893 2.54192 2.54740 2.56112 2.57595 2.58080 2.59123 2.60384 2.61797 2.63091 2.63978 2.64115 2.64989 2.66866 2.67304 2.68474 2.69588 2.69856 2.70593 2.70906 2.71859 2.72250 2.72901 2.74648 2.75490 2.76194 2.76719 2.77447 2.78690 2.79215 2.81274 2.81826 2.84135 2.84455 2.85189 2.86060 2.87432 2.89051 2.90509 2.91333 2.92573 2.94063 2.94925 2.95729 2.96185 2.96839 2.97932 2.98945 2.99143 3.01209 3.03782 3.09916 3.10237 3.14443 3.16136 3.18773 3.20270 3.24604 3.27400 3.29188 3.32135 3.36216 3.37538 3.39958 3.48026 3.50367 3.51207 3.52281 3.54579 3.63552 3.66480 3.69140 3.69668 3.78153 3.79119 3.79654 3.80077 3.80924 3.81537 3.82274 3.84390 3.85014 3.86315 3.98384 3.99658 4.00960 4.03808 4.05247 4.15083 4.16244 4.16636 4.24405 4.29653 4.29971 4.34493 4.85186 4.87837 4.91531 5.14203 5.28825 5.80020 8.01270 17.38187 17.52771 17.58137 23.61178 23.79497 23.84521 23.87838 23.89191 23.90280 23.96617 23.96896 23.97365 23.98578 23.99917 24.00453 24.07837 24.10271 24.19861 35.55357 50.03078 189.19828 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 0.027586 -0.257032 0.425299 -0.461671 0.532376 -0.578099 -0.681957 -0.551965 -0.209609 -0.407531 -0.483443 -0.534850 0.996697 -0.329672 -0.282917 -0.250869 -0.246544 -0.166693 0.194158 0.128752 0.147977 0.160852 0.158466 0.141123 0.134537 0.147778 0.136667 0.161360 0.155791 0.161696 0.183786 0.140868 0.143224 0.157489 0.180867 0.201334 0.107894 0.149123 0.123740 0.120549 0.122865 -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 0.027586 -0.257032 0.425299 -0.267513 0.661129 -0.110804 -0.258519 -0.098147 0.135873 -0.407531 -0.041861 -0.152649 0.996697 -0.221779 -0.133794 -0.127129 -0.125995 -0.043829 0.00000 -7.00281067e-01 4.39400524e-02 -7.70718788e-01 2.42932492e+02 4.22085089e+00 2.15725381e+02 -1.21224571e+01 4.82186454e+00 1.66669270e+02 -2.0787 -0.0008 0.0013 0.0014 2.5872 4.6429 13.4492 22.6478 40.5008 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 13.4092 22.6398 40.4955 45.6167 63.2954 99.1073 114.5187 129.0565 137.9368 154.6567 195.3708 212.6946 225.7016 233.6346 256.9383 263.6982 289.7470 308.7961 337.3784 348.7903 379.4896 408.5454 413.8328 418.9995 446.2480 479.5381 490.5620 518.2492 569.5218 581.0311 635.6699 667.7235 676.9231 686.3115 710.3019 779.4302 780.3237 805.2529 820.0168 858.2093 862.6073 884.5841 924.3032 936.3765 942.6959 955.8279 973.0042 989.2169 1000.4463 1005.0056 1017.2968 1052.1121 1055.3030 1087.1924 1104.9655 1107.2228 1120.4824 1145.8075 1184.7199 1188.9671 1190.9575 1199.6026 1213.9366 1223.3102 1224.8989 1269.4214 1275.9599 1327.8401 1339.6505 1349.8621 1360.6791 1365.9009 1390.8300 1402.2172 1407.5435 1414.7840 1420.7211 1427.4693 1436.1403 1467.7207 1484.9439 1488.2630 1490.6468 1495.4014 1497.6763 1504.7528 1508.6393 1511.1012 1517.0100 1523.4542 1526.6615 1622.1533 1643.4282 1702.0816 2988.1110 3018.6572 3028.6426 3030.7012 3034.4417 3050.1281 3070.1411 3079.6543 3084.6899 3088.5800 3091.6153 3095.7280 3100.9114 3102.4869 3105.6229 3115.5156 3121.5712 3132.0627 3150.6102 3159.9491 3171.1034 3183.7796 3198.1452 4.7669 3.8242 3.5344 2.7648 3.6916 4.9610 5.3576 3.1450 4.1260 3.3087 1.4206 1.3155 2.2617 1.2781 1.7885 1.7947 2.1441 4.0651 2.3023 2.0235 1.9735 2.5891 2.8853 2.3956 4.3582 4.0806 4.0757 4.2988 4.3783 3.3299 6.2854 7.8956 6.0309 3.6211 1.6925 2.1958 2.0675 1.3026 4.5036 1.2574 2.5676 1.7846 2.1346 1.4276 1.1817 2.0796 1.4299 1.3604 1.3208 1.3099 5.7989 2.2425 2.1944 2.3119 1.6216 1.7737 1.9801 2.3429 1.1716 1.7812 1.1180 2.0604 1.1577 2.8825 3.3740 1.7395 1.4562 1.3445 4.6281 1.3181 1.2709 1.2709 1.3527 1.2923 1.2473 1.2534 1.2414 1.2828 1.4226 1.1289 2.1335 1.0529 1.0480 1.0479 1.0492 1.0518 1.0557 1.0506 1.0731 1.0470 2.1733 5.4544 5.3945 11.1432 1.0822 1.0376 1.0365 1.0391 1.0377 1.0644 1.0610 1.0991 1.0925 1.0991 1.1015 1.1002 1.0975 1.1004 1.0947 1.0998 1.1032 1.1049 1.0867 1.0876 1.0922 1.0965 1.0939 0.0005 0.0012 0.0034 0.0034 0.0087 0.0287 0.0414 0.0309 0.0463 0.0466 0.0319 0.0351 0.0679 0.0411 0.0696 0.0735 0.1061 0.2284 0.1544 0.1450 0.1675 0.2546 0.2911 0.2478 0.5113 0.5529 0.5779 0.6803 0.8367 0.6623 1.4964 2.0741 1.6282 1.0049 0.5031 0.7859 0.7417 0.4976 1.7842 0.5456 1.1257 0.8227 1.0745 0.7375 0.6187 1.1194 0.7976 0.7844 0.7789 0.7795 3.5358 1.4626 1.4399 1.6100 1.1665 1.2811 1.4647 1.8123 0.9688 1.4835 0.9343 1.7469 1.0052 2.5415 2.9826 1.6515 1.3969 1.3967 4.8937 1.4150 1.3863 1.3970 1.5417 1.4970 1.4559 1.4781 1.4764 1.5400 1.7287 1.4328 2.7717 1.3741 1.3720 1.3806 1.3866 1.4032 1.4157 1.4134 1.4550 1.4317 2.9844 8.4563 8.5842 19.0204 5.6933 5.5709 5.6017 5.6232 5.6298 5.8344 5.8920 6.1419 6.1248 6.1771 6.2028 6.2122 6.2175 6.2404 6.2206 6.2897 6.3335 6.3858 6.3553 6.3984 6.4710 6.5485 6.5921 0.2970 0.4403 0.0609 0.0913 0.5101 3.3278 0.4175 0.0292 1.3704 0.2517 0.5061 0.3455 1.4717 1.0664 3.7761 5.0040 0.0967 2.0547 0.1608 0.5638 4.9387 4.9178 0.0430 1.9440 2.1209 3.4843 3.5530 13.1537 5.8123 3.8807 0.2853 8.0540 34.3115 24.6722 59.6614 3.3696 15.0652 18.8085 3.4610 1.0839 33.4731 3.9844 3.8583 5.3600 2.5626 3.1801 0.6953 1.2137 5.6207 1.1426 0.0934 5.2451 4.4410 19.5058 4.7170 25.1426 173.3771 7.1000 0.6437 4.3211 0.0757 14.7981 1.8397 36.4158 32.6913 134.7771 33.2150 4.0350 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/esprocar #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction esprocarb CONF1 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 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 1505.7798593703 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 -0.0459037856 0.000000 2.663103 0.000000 2.709735 2.286643 0.000000 4.103727 2.761170 1.484121 0.000000 4.904058 3.667449 2.506204 1.551029 0.000000 5.080695 3.957628 2.481231 1.532561 2.582780 0.000000 6.304741 4.632542 3.856401 2.542465 1.536834 3.075442 0.000000 4.555202 3.419758 2.907021 2.551433 1.535395 3.932763 2.518680 0.000000 2.978895 3.626681 1.468966 2.541916 3.171596 3.034052 4.608595 3.631824 0.000000 1.832420 1.219164 1.362692 2.435936 3.390634 3.575051 4.647731 3.275168 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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:.5527,-2.0182,.0598;-.3071,-.1149,1.7121;-1.7404,-.5761,-.0088;-2.6598,.5112,.4096;-2.5407,1.7416,-.5273;-4.0909,-.0172,.5563;-3.365,2.9213,.0118;-1.0769,2.1636,-.7191;-2.0229,-1.3018,-1.2544;-.5939,-.7444,.7082;-2.6466,-2.6861,-1.0504;2.0454,-1.5676,1.0514;2.8298,-.4305,.4546;3.8001,-.6742,-.5237;2.5885,.8892,.8533;4.5143,.3758,-1.0954;3.3019,1.9404,.2806;4.2654,1.6887,-.6952;-2.3044,.815,1.3944;-2.9524,1.469,-1.5086;-4.7283,.7327,1.0265;-4.5363,-.2724,-.4099;-4.1022,-.9076,1.188;-3.2298,3.8007,-.6234;-4.4345,2.7041,.0465;-3.0394,3.1898,1.0227;-1.0146,3.0421,-1.3668;-.6174,2.4141,.2412;-.4759,1.3728,-1.172;-2.6945,-.6774,-1.8452;-1.0989,-1.3854,-1.8317;-3.6078,-2.6152,-.5388;-2.8084,-3.1659,-2.0201;-1.9914,-3.3293,-.4603;2.6322,-2.4873,1.0781;1.6948,-1.3406,2.057;3.9948,-1.6939,-.8413;1.8284,1.083,1.5998;5.2651,.1702,-1.8504;3.1051,2.9584,.5987;4.8208,2.5077,-1.1384; 0.5796682 0.2381528 0.1927735 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= 1.89D-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 -1113.91089427930 -1113.91089428 1 1.110025117770e+03 -5.621315379205e+03 1.891645411571e+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. PT540.700S 2022-11-15T17:24:53.000 -88.85090 -19.09864 -14.34909 -10.29452 -10.21661 -10.21348 -10.20437 -10.18402 -10.18231 -10.17469 -10.17387 -10.17351 -10.17276 -10.16995 -10.16947 -10.16853 -10.16426 -10.15534 -7.93748 -5.90114 -5.89737 -5.89169 -1.05357 -0.94820 -0.86179 -0.81937 -0.80011 -0.76704 -0.75271 -0.74664 -0.73615 -0.68902 -0.67140 -0.65264 -0.63529 -0.60799 -0.58917 -0.57209 -0.54627 -0.51535 -0.49949 -0.48783 -0.47364 -0.46627 -0.45901 -0.45727 -0.44510 -0.43361 -0.42735 -0.42223 -0.42050 -0.41546 -0.40871 -0.39946 -0.39494 -0.39132 -0.38912 -0.38012 -0.37047 -0.36746 -0.35691 -0.35288 -0.34527 -0.34287 -0.33754 -0.33663 -0.32983 -0.26600 -0.25757 -0.25350 -0.25243 -0.23776 -0.02290 -0.01372 -0.00477 0.00123 0.00608 0.01234 0.01459 0.01918 0.02351 0.02817 0.03442 0.03834 0.04065 0.04464 0.04668 0.05018 0.05650 0.06118 0.06225 0.06785 0.06952 0.07240 0.07501 0.07821 0.08426 0.08539 0.09129 0.09208 0.09542 0.09993 0.10124 0.10486 0.11054 0.11277 0.11874 0.12418 0.13035 0.13134 0.13330 0.13708 0.14124 0.14259 0.14678 0.15234 0.15661 0.16045 0.16137 0.16336 0.16452 0.17055 0.17204 0.17510 0.17878 0.18212 0.18442 0.18650 0.18841 0.19366 0.19562 0.19707 0.19871 0.20050 0.20224 0.20584 0.20868 0.21109 0.21589 0.21894 0.22136 0.22258 0.22475 0.23246 0.23607 0.23690 0.23881 0.24051 0.24532 0.24773 0.25127 0.25410 0.25484 0.25890 0.26181 0.26584 0.26940 0.27247 0.27439 0.27718 0.28057 0.28478 0.29108 0.29540 0.30128 0.30324 0.30648 0.31088 0.31556 0.31809 0.32563 0.32860 0.33105 0.33817 0.34610 0.35105 0.35917 0.36144 0.36868 0.37272 0.38113 0.38408 0.39258 0.39568 0.40728 0.41251 0.41717 0.42907 0.43273 0.44269 0.44506 0.45729 0.45799 0.46799 0.48095 0.48878 0.50107 0.51843 0.52855 0.53100 0.53607 0.54421 0.54563 0.55119 0.55527 0.56344 0.56687 0.56965 0.57926 0.58434 0.58452 0.58954 0.59596 0.59703 0.60943 0.62135 0.62234 0.62729 0.64157 0.64453 0.64718 0.65286 0.66171 0.66460 0.66993 0.67709 0.68252 0.69036 0.69305 0.69657 0.69811 0.69952 0.70423 0.70893 0.71638 0.72302 0.72684 0.73197 0.73488 0.73870 0.74542 0.74995 0.75275 0.75946 0.76464 0.76782 0.77576 0.78109 0.78607 0.79781 0.80048 0.80546 0.81623 0.81667 0.81878 0.83183 0.83992 0.84651 0.84675 0.85991 0.86833 0.88325 0.89639 0.90666 0.91519 0.92494 0.93276 0.94077 0.96332 0.97656 0.98558 0.99094 1.00023 1.01054 1.01958 1.02655 1.03934 1.04510 1.05977 1.06767 1.07913 1.09761 1.09838 1.10688 1.11655 1.12286 1.13066 1.14325 1.14619 1.16122 1.17257 1.18866 1.21867 1.23751 1.26392 1.28083 1.29755 1.31418 1.32125 1.33096 1.34313 1.36429 1.38143 1.39057 1.40303 1.42755 1.43166 1.44203 1.45293 1.46646 1.47479 1.48168 1.49183 1.49952 1.51399 1.52000 1.52622 1.52999 1.54598 1.55024 1.55197 1.55964 1.56403 1.57491 1.57794 1.58284 1.58740 1.59775 1.60117 1.60824 1.61320 1.62304 1.63067 1.63566 1.64296 1.65448 1.65944 1.66708 1.67291 1.67667 1.68002 1.68275 1.69879 1.70747 1.72779 1.73763 1.74381 1.74851 1.75973 1.76263 1.77983 1.78196 1.78349 1.79188 1.79316 1.80572 1.81541 1.82214 1.83374 1.83949 1.86102 1.86382 1.86990 1.88525 1.89127 1.90036 1.90816 1.91193 1.93432 1.93779 1.94236 1.94894 1.95820 1.96062 1.97047 1.98621 1.99045 2.01890 2.03380 2.04365 2.05665 2.07214 2.07998 2.09746 2.10022 2.10581 2.11826 2.12274 2.15201 2.17960 2.18588 2.19603 2.20183 2.21161 2.22704 2.23457 2.25461 2.28428 2.29982 2.31164 2.33536 2.33793 2.36054 2.36764 2.37159 2.39353 2.40368 2.41058 2.41697 2.42334 2.44744 2.45304 2.46898 2.48045 2.49581 2.50396 2.50611 2.52163 2.52690 2.52893 2.54192 2.54740 2.56112 2.57595 2.58080 2.59123 2.60384 2.61797 2.63091 2.63978 2.64115 2.64989 2.66866 2.67304 2.68474 2.69588 2.69856 2.70593 2.70906 2.71859 2.72250 2.72901 2.74648 2.75490 2.76194 2.76719 2.77447 2.78690 2.79215 2.81274 2.81826 2.84135 2.84455 2.85189 2.86060 2.87432 2.89051 2.90509 2.91333 2.92573 2.94063 2.94925 2.95729 2.96185 2.96839 2.97932 2.98945 2.99143 3.01209 3.03782 3.09916 3.10237 3.14443 3.16136 3.18773 3.20270 3.24604 3.27400 3.29188 3.32135 3.36216 3.37538 3.39958 3.48026 3.50367 3.51207 3.52281 3.54579 3.63552 3.66480 3.69140 3.69668 3.78153 3.79119 3.79654 3.80077 3.80924 3.81537 3.82274 3.84390 3.85014 3.86315 3.98384 3.99658 4.00960 4.03808 4.05247 4.15083 4.16244 4.16636 4.24405 4.29653 4.29971 4.34493 4.85186 4.87837 4.91531 5.14203 5.28825 5.80020 8.01270 17.38187 17.52771 17.58137 23.61178 23.79497 23.84521 23.87838 23.89191 23.90280 23.96617 23.96896 23.97365 23.98578 23.99917 24.00453 24.07837 24.10271 24.19861 35.55357 50.03078 189.19828 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 0.027585 -0.257032 0.425299 -0.461671 0.532376 -0.578099 -0.681957 -0.551965 -0.209609 -0.407531 -0.483443 -0.534850 0.996697 -0.329672 -0.282917 -0.250869 -0.246544 -0.166693 0.194158 0.128752 0.147977 0.160852 0.158466 0.141123 0.134537 0.147778 0.136667 0.161360 0.155791 0.161696 0.183786 0.140868 0.143224 0.157489 0.180867 0.201334 0.107894 0.149123 0.123740 0.120549 0.122865 -0.00000 -1.7799 0.1117 -1.9590 2.6492 -110.7787 -115.6893 -121.9770 -1.1428 -0.2254 0.5296 5.3696 0.4590 -5.8287 -1.1428 -0.2254 0.5296 -31.8409 6.9262 -3.3326 9.7691 -6.8675 -21.7280 -5.8497 -4.4326 1.5540 -6.8115 -5614.9527 -2111.1018 -682.6623 -10.3154 -148.4726 15.0679 -1.6469 7.8599 5.1924 -1225.4160 -1020.9863 -454.1518 -13.4793 4.7493 -2.4462 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ24 APULGAR 2022-11-15T00:00:00.000 0 Wavefunction esprocarb CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1113.9108943 RMSD=3.635e-09 Dipole=0.6950908,-0.0231774,-0.7763007 Quadrupole=4.027651,0.3140723,-4.3417233,-0.7780368,0.1049249,-0.3458343 PG=C01 [X(C15H23N1O1S1)] 0 -0.5129775252 1.9924255664 0.0791095252 0 0.3982290182 0.0935206576 1.7088271041 0 1.8085649944 0.5983275649 -0.0188468322 0 2.7532300623 -0.4733128251 0.3834094654 0 2.6520922527 -1.698109806 -0.5628113277 0 4.1742755384 0.0831504904 0.523845213 0 3.5045342599 -2.8650629235 -0.0399146289 0 1.1958570587 -2.1484648886 -0.7471936051 0 2.0665239346 1.3399062929 -1.2603692618 0 0.6643712217 0.7370617982 0.7081351083 0 2.6633240447 2.7349998327 -1.0493979796 0 -1.9884866586 1.5030147234 1.0780770014 0 -2.7539860399 0.3550349282 0.4776360407 0 -3.7365712153 0.586878656 -0.4912345856 0 -2.4826588936 -0.9626272163 0.8633753459 0 -4.4334799539 -0.4728869024 -1.0664052205 0 -3.1788066308 -2.0235378543 0.2872376985 0 -4.1547313543 -1.7835694543 -0.6791835434 0 2.4116485363 -0.7925348653 1.3682980451 0 3.0505833389 -1.4090403723 -1.5448448099 0 4.8305188495 -0.6573519494 0.9829205036 0 4.6069607066 0.3554257328 -0.443481644 0 4.1721595932 0.9683269618 1.1629072172 0 3.3825141653 -3.7417519275 -0.6814934981 0 4.5696000733 -2.6262661277 -0.011410572 0 3.1922905197 -3.1485574708 0.9710743161 0 1.1465839859 -3.0227432272 -1.4018344233 0 0.7489703207 -2.4162915977 0.2143425268 0 0.5752849395 -1.3664780548 -1.1889406827 0 2.7462384944 0.7343559615 -1.8614935099 0 1.1366270351 1.4093044369 -1.830012995 0 3.6297105827 2.6795986768 -0.5456771103 0 2.807781129 3.2260000935 -2.0162636936 0 1.9996305798 3.359691814 -0.4490677626 0 -2.5937620538 2.4102205884 1.1169358831 0 -1.6256316086 1.2749844183 2.0790772733 0 -3.9546003875 1.6049077675 -0.798820148 0 -1.7130355265 -1.1469517684 1.6024800888 0 -5.1941465553 -0.2764582129 -1.8139662346 0 -2.9587272616 -3.0398928264 0.595211574 0 -4.6965828081 -2.6101998719 -1.1250630632 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 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 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:-.513,1.9924,.0791;.3982,.0935,1.7088;1.8086,.5983,-.0188;2.7532,-.4733,.3834;2.6521,-1.6981,-.5628;4.1743,.0832,.5238;3.5045,-2.8651,-.0399;1.1959,-2.1485,-.7472;2.0665,1.3399,-1.2604;.6644,.7371,.7081;2.6633,2.735,-1.0494;-1.9885,1.503,1.0781;-2.754,.355,.4776;-3.7366,.5869,-.4912;-2.4827,-.9626,.8634;-4.4335,-.4729,-1.0664;-3.1788,-2.0235,.2872;-4.1547,-1.7836,-.6792;2.4116,-.7925,1.3683;3.0506,-1.409,-1.5448;4.8305,-.6574,.9829;4.607,.3554,-.4435;4.1722,.9683,1.1629;3.3825,-3.7418,-.6815;4.5696,-2.6263,-.0114;3.1923,-3.1486,.9711;1.1466,-3.0227,-1.4018;.749,-2.4163,.2143;.5753,-1.3665,-1.1889;2.7462,.7344,-1.8615;1.1366,1.4093,-1.83;3.6297,2.6796,-.5457;2.8078,3.226,-2.0163;1.9996,3.3597,-.4491;-2.5938,2.4102,1.1169;-1.6256,1.275,2.0791;-3.9546,1.6049,-.7988;-1.713,-1.147,1.6025;-5.1941,-.2765,-1.814;-2.9587,-3.0399,.5952;-4.6966,-2.6102,-1.1251; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/esprocar #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum esprocarb CONF1 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 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 1505.7798593703 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 -0.0459037856 0.000000 2.663103 0.000000 2.709735 2.286643 0.000000 4.103727 2.761170 1.484121 0.000000 4.904058 3.667449 2.506204 1.551029 0.000000 5.080695 3.957628 2.481231 1.532561 2.582780 0.000000 6.304741 4.632542 3.856401 2.542465 1.536834 3.075442 0.000000 4.555202 3.419758 2.907021 2.551433 1.535395 3.932763 2.518680 0.000000 2.978895 3.626681 1.468966 2.541916 3.171596 3.034052 4.608595 3.631824 0.000000 1.832420 1.219164 1.362692 2.435936 3.390634 3.575051 4.647731 3.275168 2.490876 0.000000 3.451643 4.440256 2.521511 3.514867 4.459748 3.433711 5.752164 5.108132 1.531981 3.328136 0.000000 1.847860 2.842698 4.054541 5.183851 5.871515 6.348451 7.106566 5.177351 4.683807 2.785892 5.261490 0.000000 2.803924 3.394213 4.595928 5.569961 5.875680 6.933748 7.057334 4.834147 5.218041 3.447353 6.110918 1.504784 0.000000 3.562641 4.709591 5.565233 6.633742 6.785375 7.991597 8.034501 5.645925 5.902079 4.563917 6.773819 2.521477 1.399262 0.000000 3.636902 3.182727 4.650752 5.280561 5.379648 6.747126 6.346785 4.187078 5.523316 3.580062 6.619085 2.523825 1.399517 2.410028 0.000000 4.770777 5.600727 6.419346 7.331491 7.208336 8.771062 8.353937 5.882082 6.750844 5.531822 7.788161 3.805389 2.426977 1.392697 2.787400 0.000000 4.824720 4.392953 5.642849 6.132007 5.901514 7.652577 6.744052 4.497037 6.420384 4.750587 7.652501 3.805110 2.423702 2.780539 1.393588 2.410617 0.000000 5.300521 5.473163 6.455260 7.110964 6.808355 8.619993 7.761613 5.363448 6.985549 5.612663 8.187821 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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:.5527,-2.0182,.0598;-.3071,-.1149,1.7121;-1.7404,-.5761,-.0088;-2.6598,.5112,.4096;-2.5407,1.7416,-.5273;-4.0909,-.0172,.5563;-3.365,2.9213,.0118;-1.0769,2.1636,-.7191;-2.0229,-1.3018,-1.2544;-.5939,-.7444,.7082;-2.6466,-2.6861,-1.0504;2.0454,-1.5676,1.0514;2.8298,-.4305,.4546;3.8001,-.6742,-.5237;2.5885,.8892,.8533;4.5143,.3758,-1.0954;3.3019,1.9404,.2806;4.2654,1.6887,-.6952;-2.3044,.815,1.3944;-2.9524,1.469,-1.5086;-4.7283,.7327,1.0265;-4.5363,-.2724,-.4099;-4.1022,-.9076,1.188;-3.2298,3.8007,-.6234;-4.4345,2.7041,.0465;-3.0394,3.1898,1.0227;-1.0146,3.0421,-1.3668;-.6174,2.4141,.2412;-.4759,1.3728,-1.172;-2.6945,-.6774,-1.8452;-1.0989,-1.3854,-1.8317;-3.6078,-2.6152,-.5388;-2.8084,-3.1659,-2.0201;-1.9914,-3.3293,-.4603;2.6322,-2.4873,1.0781;1.6948,-1.3406,2.057;3.9948,-1.6939,-.8413;1.8284,1.083,1.5998;5.2651,.1702,-1.8504;3.1051,2.9584,.5987;4.8208,2.5077,-1.1384; 0.5796682 0.2381528 0.1927735 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= 1.89D-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 -1113.91089427930 -1113.91089428 1 1.110025117770e+03 -5.621315379205e+03 1.891645411571e+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 5.0602 245.02 0.0462 0.000 69 73 0.17457 70 73 0.16796 72 73 0.62632 -1113.72493611 2 Singlet-A 5.1389 241.27 0.0004 0.000 69 73 0.23062 70 73 -0.16302 70 74 -0.20073 71 73 0.36923 72 74 0.47534 3 Singlet-A 5.5791 222.23 0.0387 0.000 69 74 0.19674 70 74 0.29859 71 73 -0.37646 72 73 -0.11786 72 74 0.42052 72 76 0.10260 4 Singlet-A 5.5930 221.68 0.0022 0.000 68 73 -0.13103 69 73 0.32497 69 74 -0.13552 70 73 -0.24805 70 74 -0.19188 71 73 -0.21757 72 73 -0.12569 72 74 -0.17029 72 75 0.27938 72 76 0.11245 72 77 0.14467 5 Singlet-A 5.6379 219.91 0.0160 0.000 69 73 -0.32170 70 74 0.10785 71 73 0.19294 72 75 0.39519 72 76 0.35584 72 77 0.13712 6 Singlet-A 5.7258 216.54 0.0840 0.000 68 73 -0.13801 70 73 0.48050 70 74 -0.10294 71 73 0.14407 71 74 0.28138 72 73 -0.15931 72 76 0.22471 7 Singlet-A 5.7739 214.73 0.0114 0.000 68 73 0.42543 68 74 -0.16919 68 75 0.17374 68 77 0.18719 68 79 0.14460 68 80 0.13608 69 73 0.19132 70 74 -0.14962 71 75 0.10624 72 73 -0.11744 72 76 0.11571 8 Singlet-A 5.8104 213.38 0.0190 0.000 70 73 -0.21908 70 75 -0.13152 72 75 -0.41395 72 76 0.43947 9 Singlet-A 5.9298 209.09 0.0095 0.000 68 73 0.37106 68 74 0.17643 68 75 -0.14891 68 77 -0.15128 68 79 -0.12894 68 80 -0.15123 69 74 -0.20597 71 74 0.22636 72 75 0.14311 72 77 -0.28996 10 Singlet-A 5.9428 208.63 0.0058 0.000 68 73 0.33088 69 75 0.11592 70 76 0.14249 71 75 -0.13795 72 75 -0.14968 72 76 -0.12758 72 77 0.45312 72 79 0.11855 PT28670.400S 2022-11-15T17:44:49.000 -88.85090 -19.09864 -14.34909 -10.29452 -10.21661 -10.21348 -10.20437 -10.18402 -10.18231 -10.17469 -10.17387 -10.17351 -10.17276 -10.16995 -10.16947 -10.16853 -10.16426 -10.15534 -7.93748 -5.90114 -5.89737 -5.89169 -1.05357 -0.94820 -0.86179 -0.81937 -0.80011 -0.76704 -0.75271 -0.74664 -0.73615 -0.68902 -0.67140 -0.65264 -0.63529 -0.60799 -0.58917 -0.57209 -0.54627 -0.51535 -0.49949 -0.48783 -0.47364 -0.46627 -0.45901 -0.45727 -0.44510 -0.43361 -0.42735 -0.42223 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0.33105 0.33817 0.34610 0.35105 0.35917 0.36144 0.36868 0.37272 0.38113 0.38408 0.39258 0.39568 0.40728 0.41251 0.41717 0.42907 0.43273 0.44269 0.44506 0.45729 0.45799 0.46799 0.48095 0.48878 0.50107 0.51843 0.52855 0.53100 0.53607 0.54421 0.54563 0.55119 0.55527 0.56344 0.56687 0.56965 0.57926 0.58434 0.58452 0.58954 0.59596 0.59703 0.60943 0.62135 0.62234 0.62729 0.64157 0.64453 0.64718 0.65286 0.66171 0.66460 0.66993 0.67709 0.68252 0.69036 0.69305 0.69657 0.69811 0.69952 0.70423 0.70893 0.71638 0.72302 0.72684 0.73197 0.73488 0.73870 0.74542 0.74995 0.75275 0.75946 0.76464 0.76782 0.77576 0.78109 0.78607 0.79781 0.80048 0.80546 0.81623 0.81667 0.81878 0.83183 0.83992 0.84651 0.84675 0.85991 0.86833 0.88325 0.89639 0.90666 0.91519 0.92494 0.93276 0.94077 0.96332 0.97656 0.98558 0.99094 1.00023 1.01054 1.01958 1.02655 1.03934 1.04510 1.05977 1.06767 1.07913 1.09761 1.09838 1.10688 1.11655 1.12286 1.13066 1.14325 1.14619 1.16122 1.17257 1.18866 1.21867 1.23751 1.26392 1.28083 1.29755 1.31418 1.32125 1.33096 1.34313 1.36429 1.38143 1.39057 1.40303 1.42755 1.43166 1.44203 1.45293 1.46646 1.47479 1.48168 1.49183 1.49952 1.51399 1.52000 1.52622 1.52999 1.54598 1.55024 1.55197 1.55964 1.56403 1.57491 1.57794 1.58284 1.58740 1.59775 1.60117 1.60824 1.61320 1.62304 1.63067 1.63566 1.64296 1.65448 1.65944 1.66708 1.67291 1.67667 1.68002 1.68275 1.69879 1.70747 1.72779 1.73763 1.74381 1.74851 1.75973 1.76263 1.77983 1.78196 1.78349 1.79188 1.79316 1.80572 1.81541 1.82214 1.83374 1.83949 1.86102 1.86382 1.86990 1.88525 1.89127 1.90036 1.90816 1.91193 1.93432 1.93779 1.94236 1.94894 1.95820 1.96062 1.97047 1.98621 1.99045 2.01890 2.03380 2.04365 2.05665 2.07214 2.07998 2.09746 2.10022 2.10581 2.11826 2.12274 2.15201 2.17960 2.18588 2.19603 2.20183 2.21161 2.22704 2.23457 2.25461 2.28428 2.29982 2.31164 2.33536 2.33793 2.36054 2.36764 2.37159 2.39353 2.40368 2.41058 2.41697 2.42334 2.44744 2.45304 2.46898 2.48045 2.49581 2.50396 2.50611 2.52163 2.52690 2.52893 2.54192 2.54740 2.56112 2.57595 2.58080 2.59123 2.60384 2.61797 2.63091 2.63978 2.64115 2.64989 2.66866 2.67304 2.68474 2.69588 2.69856 2.70593 2.70906 2.71859 2.72250 2.72901 2.74648 2.75490 2.76194 2.76719 2.77447 2.78690 2.79215 2.81274 2.81826 2.84135 2.84455 2.85189 2.86060 2.87432 2.89051 2.90509 2.91333 2.92573 2.94063 2.94925 2.95729 2.96185 2.96839 2.97932 2.98945 2.99143 3.01209 3.03782 3.09916 3.10237 3.14443 3.16136 3.18773 3.20270 3.24604 3.27400 3.29188 3.32135 3.36216 3.37538 3.39958 3.48026 3.50367 3.51207 3.52281 3.54579 3.63552 3.66480 3.69140 3.69668 3.78153 3.79119 3.79654 3.80077 3.80924 3.81537 3.82274 3.84390 3.85014 3.86315 3.98384 3.99658 4.00960 4.03808 4.05247 4.15083 4.16244 4.16636 4.24405 4.29653 4.29971 4.34493 4.85186 4.87837 4.91531 5.14203 5.28825 5.80020 8.01270 17.38187 17.52771 17.58137 23.61178 23.79497 23.84521 23.87838 23.89191 23.90280 23.96617 23.96896 23.97365 23.98578 23.99917 24.00453 24.07837 24.10271 24.19861 35.55357 50.03078 189.19828 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 0.027585 -0.257032 0.425299 -0.461671 0.532376 -0.578099 -0.681957 -0.551965 -0.209609 -0.407531 -0.483443 -0.534850 0.996697 -0.329672 -0.282917 -0.250869 -0.246544 -0.166693 0.194158 0.128752 0.147977 0.160852 0.158466 0.141123 0.134537 0.147778 0.136667 0.161360 0.155791 0.161696 0.183786 0.140868 0.143224 0.157489 0.180867 0.201334 0.107894 0.149123 0.123740 0.120549 0.122865 0.00000 -1.7799 0.1117 -1.9590 2.6492 -110.7787 -115.6893 -121.9770 -1.1428 -0.2254 0.5296 5.3696 0.4590 -5.8287 -1.1428 -0.2254 0.5296 -31.8409 6.9262 -3.3326 9.7691 -6.8675 -21.7280 -5.8497 -4.4326 1.5540 -6.8115 -5614.9527 -2111.1018 -682.6623 -10.3154 -148.4726 15.0679 -1.6469 7.8599 5.1924 -1225.4160 -1020.9863 -454.1518 -13.4793 4.7493 -2.4462 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ24 APULGAR 2022-11-15T00:00:00.000 0 Electronic spectrum esprocarb CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1113.9108943 RMSD=3.543e-09 PG=C01 [X(C15H23N1O1S1)] 0 -0.5129775252 1.9924255664 0.0791095252 0 0.3982290182 0.0935206576 1.7088271041 0 1.8085649944 0.5983275649 -0.0188468322 0 2.7532300623 -0.4733128251 0.3834094654 0 2.6520922527 -1.698109806 -0.5628113277 0 4.1742755384 0.0831504904 0.523845213 0 3.5045342599 -2.8650629235 -0.0399146289 0 1.1958570587 -2.1484648886 -0.7471936051 0 2.0665239346 1.3399062929 -1.2603692618 0 0.6643712217 0.7370617982 0.7081351083 0 2.6633240447 2.7349998327 -1.0493979796 0 -1.9884866586 1.5030147234 1.0780770014 0 -2.7539860399 0.3550349282 0.4776360407 0 -3.7365712153 0.586878656 -0.4912345856 0 -2.4826588936 -0.9626272163 0.8633753459 0 -4.4334799539 -0.4728869024 -1.0664052205 0 -3.1788066308 -2.0235378543 0.2872376985 0 -4.1547313543 -1.7835694543 -0.6791835434 0 2.4116485363 -0.7925348653 1.3682980451 0 3.0505833389 -1.4090403723 -1.5448448099 0 4.8305188495 -0.6573519494 0.9829205036 0 4.6069607066 0.3554257328 -0.443481644 0 4.1721595932 0.9683269618 1.1629072172 0 3.3825141653 -3.7417519275 -0.6814934981 0 4.5696000733 -2.6262661277 -0.011410572 0 3.1922905197 -3.1485574708 0.9710743161 0 1.1465839859 -3.0227432272 -1.4018344233 0 0.7489703207 -2.4162915977 0.2143425268 0 0.5752849395 -1.3664780548 -1.1889406827 0 2.7462384944 0.7343559615 -1.8614935099 0 1.1366270351 1.4093044369 -1.830012995 0 3.6297105827 2.6795986768 -0.5456771103 0 2.807781129 3.2260000935 -2.0162636936 0 1.9996305798 3.359691814 -0.4490677626 0 -2.5937620538 2.4102205884 1.1169358831 0 -1.6256316086 1.2749844183 2.0790772733 0 -3.9546003875 1.6049077675 -0.798820148 0 -1.7130355265 -1.1469517684 1.6024800888 0 -5.1941465553 -0.2764582129 -1.8139662346 0 -2.9587272616 -3.0398928264 0.595211574 0 -4.6965828081 -2.6101998719 -1.1250630632 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 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:-.513,1.9924,.0791;.3982,.0935,1.7088;1.8086,.5983,-.0188;2.7532,-.4733,.3834;2.6521,-1.6981,-.5628;4.1743,.0832,.5238;3.5045,-2.8651,-.0399;1.1959,-2.1485,-.7472;2.0665,1.3399,-1.2604;.6644,.7371,.7081;2.6633,2.735,-1.0494;-1.9885,1.503,1.0781;-2.754,.355,.4776;-3.7366,.5869,-.4912;-2.4827,-.9626,.8634;-4.4335,-.4729,-1.0664;-3.1788,-2.0235,.2872;-4.1547,-1.7836,-.6792;2.4116,-.7925,1.3683;3.0506,-1.409,-1.5448;4.8305,-.6574,.9829;4.607,.3554,-.4435;4.1722,.9683,1.1629;3.3825,-3.7418,-.6815;4.5696,-2.6263,-.0114;3.1923,-3.1486,.9711;1.1466,-3.0227,-1.4018;.749,-2.4163,.2143;.5753,-1.3665,-1.1889;2.7462,.7344,-1.8615;1.1366,1.4093,-1.83;3.6297,2.6796,-.5457;2.8078,3.226,-2.0163;1.9996,3.3597,-.4491;-2.5938,2.4102,1.1169;-1.6256,1.275,2.0791;-3.9546,1.6049,-.7988;-1.713,-1.147,1.6025;-5.1941,-.2765,-1.814;-2.9587,-3.0399,.5952;-4.6966,-2.6102,-1.1251; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/esprocar #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point esprocarb CONF1 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 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 1505.7798593703 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 -0.0459037856 0.000000 2.663103 0.000000 2.709735 2.286643 0.000000 4.103727 2.761170 1.484121 0.000000 4.904058 3.667449 2.506204 1.551029 0.000000 5.080695 3.957628 2.481231 1.532561 2.582780 0.000000 6.304741 4.632542 3.856401 2.542465 1.536834 3.075442 0.000000 4.555202 3.419758 2.907021 2.551433 1.535395 3.932763 2.518680 0.000000 2.978895 3.626681 1.468966 2.541916 3.171596 3.034052 4.608595 3.631824 0.000000 1.832420 1.219164 1.362692 2.435936 3.390634 3.575051 4.647731 3.275168 2.490876 0.000000 3.451643 4.440256 2.521511 3.514867 4.459748 3.433711 5.752164 5.108132 1.531981 3.328136 0.000000 1.847860 2.842698 4.054541 5.183851 5.871515 6.348451 7.106566 5.177351 4.683807 2.785892 5.261490 0.000000 2.803924 3.394213 4.595928 5.569961 5.875680 6.933748 7.057334 4.834147 5.218041 3.447353 6.110918 1.504784 0.000000 3.562641 4.709591 5.565233 6.633742 6.785375 7.991597 8.034501 5.645925 5.902079 4.563917 6.773819 2.521477 1.399262 0.000000 3.636902 3.182727 4.650752 5.280561 5.379648 6.747126 6.346785 4.187078 5.523316 3.580062 6.619085 2.523825 1.399517 2.410028 0.000000 4.770777 5.600727 6.419346 7.331491 7.208336 8.771062 8.353937 5.882082 6.750844 5.531822 7.788161 3.805389 2.426977 1.392697 2.787400 0.000000 4.824720 4.392953 5.642849 6.132007 5.901514 7.652577 6.744052 4.497037 6.420384 4.750587 7.652501 3.805110 2.423702 2.780539 1.393588 2.410617 0.000000 5.300521 5.473163 6.455260 7.110964 6.808355 8.619993 7.761613 5.363448 6.985549 5.612663 8.187821 4.310709 2.806056 2.414375 2.418524 1.394823 1.394268 0.000000 4.239275 2.225963 2.054843 1.090223 2.146407 2.141677 2.733649 2.791415 3.402397 2.414220 4.283935 4.971415 5.366002 6.569722 4.923223 7.272258 5.825569 6.949221 0.000000 5.187115 4.458593 2.810837 2.163832 1.098520 2.787256 2.142636 2.150118 2.933600 3.921184 4.191480 6.383730 6.394952 7.152570 6.051081 7.557545 6.522226 7.266788 3.045442 0.000000 6.032508 4.553674 3.422349 2.169888 2.866707 1.090756 2.770995 4.292724 4.081796 4.401895 4.509446 7.153676 7.668439 8.781587 7.320523 9.489754 8.154737 9.206828 2.453105 3.181635 0.000000 5.400615 4.734390 2.840833 2.192458 2.837738 1.094108 3.427792 4.242327 2.844350 4.125031 3.131650 6.865277 7.418355 8.346878 7.328564 9.099654 8.173836 9.022090 3.069162 2.597817 1.763610 0.000000 4.916697 3.912271 2.668337 2.167788 3.521164 1.091761 4.072761 4.713942 3.231724 3.544698 3.208117 6.184388 6.986932 8.088863 6.935771 9.005774 7.984658 8.961213 2.498443 3.773822 1.763140 1.773467 0.000000 6.973820 5.415617 4.663980 3.494669 2.173494 4.087738 1.093204 2.706354 5.281115 5.420253 6.526937 7.710468 7.468861 8.333944 6.671612 8.480766 6.851396 7.787461 3.720498 2.509402 3.792165 4.282848 5.119590 0.000000 6.868268 5.268472 4.245159 2.844344 2.200535 2.789932 1.091880 3.485945 4.853433 5.203896 5.783985 7.826011 7.922262 8.918913 7.298445 9.316947 7.777550 8.790337 3.150067 2.477997 2.221125 3.013066 3.802378 1.761389 0.000000 6.399556 4.343055 4.115068 2.773997 2.179086 3.407087 1.095429 2.817512 5.137412 4.643011 6.243265 6.963406 6.919310 8.006307 6.082347 8.334441 6.505704 7.652795 2.513569 3.062001 2.981617 4.034868 4.236234 1.766082 1.770606 0.000000 5.486279 4.466246 3.932306 3.502571 2.173745 4.745707 2.727566 1.093318 4.460831 4.338276 5.964589 6.038304 5.491470 6.140339 4.748332 6.144216 4.749777 5.491969 3.774633 2.499940 4.985329 4.929977 5.626780 2.456674 3.715846 3.135513 0.000000 4.587765 2.942051 3.203911 2.796571 2.177528 4.251555 2.803422 1.093614 4.244967 3.192902 5.638936 4.858052 4.474402 5.443983 3.602473 5.681103 3.948038 5.024442 2.594744 3.067037 4.510390 4.795752 4.906490 3.081383 3.833049 2.660577 1.771414 0.000000 3.751600 3.249616 2.598184 2.830808 2.194344 4.241202 3.485186 1.091675 3.090859 2.834028 4.604509 4.466126 4.101845 4.784820 3.704877 5.089327 4.087057 4.775654 3.200174 2.501116 4.829788 4.446917 4.890809 3.712137 4.350655 3.832778 1.764914 1.761102 0.000000 3.996394 4.320996 2.071975 2.549138 2.759045 2.855381 4.104751 3.457745 1.090896 3.307139 2.160775 5.625792 5.988980 6.627683 6.135636 7.323794 6.879621 7.440510 3.588161 2.187931 3.791011 2.369944 3.351864 4.672557 4.247498 4.826947 4.109255 4.269046 3.094975 0.000000 2.589590 3.847065 2.095115 3.325191 3.682181 4.065297 5.204004 3.719372 1.092711 2.667795 2.167402 4.269907 4.644739 5.120232 5.097022 5.928898 5.906786 6.286281 4.086927 3.418716 5.082175 3.882827 4.285614 5.735546 5.601647 5.731138 4.452694 4.354865 2.903627 1.745679 0.000000 4.245519 4.713074 2.815282 3.401804 4.485573 2.860415 5.569088 5.410587 2.179246 3.760151 1.091195 5.965322 6.870397 7.657973 7.253434 8.673198 8.316799 8.974142 4.147612 4.248611 3.861838 2.523339 2.478298 6.427542 5.414890 6.038152 6.278187 5.902914 5.110190 2.509156 3.078739 0.000000 4.115791 5.430900 3.448590 4.409799 5.136499 4.265790 6.441465 5.752713 2.162912 4.267478 1.093974 5.962198 6.737598 7.219364 7.336598 8.186566 8.288727 8.681022 5.268852 4.665275 5.307259 3.735089 4.131071 7.117689 6.432143 7.050321 6.494913 6.407009 5.172945 2.497205 2.475445 1.771087 0.000000 2.908881 4.229524 2.801201 3.994103 5.100980 4.051094 6.417142 5.574470 2.177664 3.162313 1.091387 4.656662 5.699440 6.371364 6.363636 7.513633 7.505832 8.023856 4.551216 5.004601 5.118707 3.977916 3.610675 7.238570 6.529011 6.767315 6.509296 5.946953 4.991278 3.073233 2.540826 1.768904 1.768356 0.000000 2.362478 3.830071 4.894225 6.119081 6.871602 7.181458 8.145928 6.214323 5.339983 3.685378 5.695212 1.091279 2.158278 2.686410 3.384190 4.057567 4.548504 4.821882 5.947685 7.316452 8.034171 7.649019 6.918010 8.763389 8.829106 8.024942 7.060559 5.940013 5.442736 6.339966 4.858204 6.447361 6.297548 4.945009 0.000000 2.398456 2.372542 4.080791 5.010615 5.841043 6.121939 6.924501 5.260096 4.978768 2.722674 5.505828 1.088882 2.164279 3.396477 2.686882 4.564332 4.062424 4.833125 4.591239 6.496444 6.827691 6.786317 5.877737 7.607228 7.613855 6.633835 6.186468 4.768804 4.743553 5.910467 4.788434 6.039942 6.342983 4.886722 1.775318 0.000000 3.572912 5.245923 5.902172 7.121212 7.390129 8.375190 8.728990 6.373200 6.044600 4.935481 6.718394 2.720060 2.152440 1.085601 3.394369 2.148990 3.866134 3.396490 7.139556 7.662443 9.245039 8.659550 8.384381 9.079305 9.549075 8.763904 6.913817 6.270576 5.431500 6.840203 5.198290 7.664256 7.059739 6.217271 2.484055 3.716886 0.000000 3.690052 2.451024 4.251632 4.678403 4.903734 6.110404 5.733446 3.871130 5.354011 3.162503 6.422969 2.715363 2.145884 3.388880 1.082853 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6.580623 9.096434 5.395011 3.890366 3.397745 3.401447 2.154245 2.154625 1.084311 7.749046 7.850961 9.951024 9.788535 9.833375 8.170004 9.332879 8.180339 5.864247 5.611208 5.416965 8.192922 7.118968 9.881539 9.548348 8.996435 5.886683 5.898467 4.292331 4.299086 2.483648 2.482765 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:.5527,-2.0182,.0598;-.3071,-.1149,1.7121;-1.7404,-.5761,-.0088;-2.6598,.5112,.4096;-2.5407,1.7416,-.5273;-4.0909,-.0172,.5563;-3.365,2.9213,.0118;-1.0769,2.1636,-.7191;-2.0229,-1.3018,-1.2544;-.5939,-.7444,.7082;-2.6466,-2.6861,-1.0504;2.0454,-1.5676,1.0514;2.8298,-.4305,.4546;3.8001,-.6742,-.5237;2.5885,.8892,.8533;4.5143,.3758,-1.0954;3.3019,1.9404,.2806;4.2654,1.6887,-.6952;-2.3044,.815,1.3944;-2.9524,1.469,-1.5086;-4.7283,.7327,1.0265;-4.5363,-.2724,-.4099;-4.1022,-.9076,1.188;-3.2298,3.8007,-.6234;-4.4345,2.7041,.0465;-3.0394,3.1898,1.0227;-1.0146,3.0421,-1.3668;-.6174,2.4141,.2412;-.4759,1.3728,-1.172;-2.6945,-.6774,-1.8452;-1.0989,-1.3854,-1.8317;-3.6078,-2.6152,-.5388;-2.8084,-3.1659,-2.0201;-1.9914,-3.3293,-.4603;2.6322,-2.4873,1.0781;1.6948,-1.3406,2.057;3.9948,-1.6939,-.8413;1.8284,1.083,1.5998;5.2651,.1702,-1.8504;3.1051,2.9584,.5987;4.8208,2.5077,-1.1384; 0.5796682 0.2381528 0.1927735 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= 1.18D-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= 1021 1021 1021 1021 1021 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1113.91684573522 -1113.96360847680 -0.046762741571 -1113.96348210708 0.000126369718 -1113.96384501799 -0.000362910917 -1113.96385509156 -0.000010073566 -1113.96386007920 -0.000004987642 -1113.96386066600 -0.000000586799 -1113.96386069814 -0.000000032140 -1113.96386070586 -0.000000007717 -1113.96386070630 -0.000000000447 -1113.96386070634 -0.000000000038 -1113.96386070628 0.000000000064 -1113.96386071 12 1.109829660606e+03 -5.621386982420e+03 1.891859505523e+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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2.05474 2.06018 2.06092 2.06971 2.07907 2.09286 2.10880 2.11471 2.12244 2.12732 2.13629 2.14238 2.15284 2.15621 2.17009 2.17876 2.19369 2.20869 2.21310 2.22911 2.24272 2.25812 2.26595 2.28154 2.29291 2.31020 2.32359 2.33459 2.34230 2.34548 2.35745 2.37546 2.38223 2.39186 2.41610 2.43140 2.43487 2.44847 2.47879 2.48704 2.48831 2.52163 2.53922 2.55648 2.55901 2.59676 2.61634 2.63302 2.64898 2.66039 2.66761 2.69068 2.69944 2.73587 2.74601 2.75191 2.77190 2.78397 2.79222 2.79532 2.80199 2.81126 2.81701 2.82558 2.83434 2.84133 2.84483 2.85274 2.86199 2.86600 2.88345 2.88515 2.89438 2.89687 2.89835 2.90908 2.91664 2.92909 2.93267 2.93730 2.94916 2.95083 2.95864 2.96703 2.96851 2.97658 2.98622 2.99558 3.01211 3.01603 3.02742 3.03458 3.04968 3.05941 3.07503 3.08355 3.09151 3.10487 3.11154 3.11980 3.12505 3.13340 3.14130 3.14769 3.15033 3.15417 3.16442 3.17932 3.18833 3.19989 3.20516 3.21035 3.21779 3.22175 3.23446 3.24756 3.25019 3.25429 3.26231 3.26668 3.27676 3.27935 3.28293 3.29159 3.30147 3.30568 3.31465 3.32367 3.34415 3.34983 3.35485 3.36194 3.36459 3.37292 3.38196 3.38662 3.39424 3.39727 3.40580 3.41488 3.43242 3.43618 3.45130 3.45463 3.46166 3.46794 3.47927 3.49090 3.51336 3.51561 3.54763 3.54822 3.55361 3.55724 3.56244 3.58167 3.59058 3.59998 3.60851 3.62251 3.62744 3.66448 3.67143 3.68611 3.70463 3.70815 3.71592 3.72338 3.72897 3.73425 3.75196 3.76844 3.77135 3.78641 3.79532 3.80424 3.81098 3.82602 3.83712 3.85457 3.85549 3.86497 3.88153 3.89082 3.90534 3.92048 3.92804 3.94323 3.95478 3.96561 3.98415 3.98949 4.00537 4.02917 4.04121 4.08929 4.09880 4.12022 4.14458 4.15529 4.16851 4.17456 4.18146 4.20060 4.20519 4.21269 4.22162 4.23474 4.26345 4.26458 4.29799 4.30863 4.31241 4.31811 4.32112 4.32751 4.33510 4.34222 4.34431 4.34723 4.35131 4.36051 4.36947 4.37699 4.38662 4.40413 4.40513 4.41067 4.41378 4.42756 4.43172 4.44810 4.45493 4.46430 4.47467 4.48281 4.49080 4.51245 4.51520 4.51697 4.52629 4.53975 4.54895 4.55186 4.56491 4.57325 4.59799 4.60551 4.60950 4.61093 4.62709 4.63034 4.63696 4.64321 4.65098 4.66672 4.67568 4.67779 4.70260 4.71349 4.71868 4.71988 4.73602 4.73987 4.76190 4.77836 4.79316 4.80412 4.82293 4.82769 4.84059 4.86244 4.87213 4.87749 4.89973 4.91407 4.92226 4.95211 4.97386 4.99471 5.00954 5.02716 5.04460 5.10264 5.14717 5.18722 5.19152 5.26462 5.28494 5.31816 5.33373 5.40221 5.42630 5.43287 5.44451 5.47061 5.50449 5.53716 5.56967 5.59135 5.63950 5.69904 5.71502 5.76018 5.78787 5.78932 5.80197 5.80559 5.81315 5.82460 5.83644 5.84753 5.85603 5.87085 5.89473 5.90824 5.94391 5.95000 5.97019 5.98587 6.00807 6.01302 6.23392 6.33549 6.63105 6.64594 6.90955 7.09826 7.10908 7.14688 7.16785 7.18049 7.18993 7.20604 7.21124 7.22610 7.25154 7.25874 7.26921 7.30199 7.30353 7.30793 7.31807 7.32514 7.33704 7.35277 7.37156 7.38422 7.39466 7.41871 7.43605 7.45206 7.46936 7.47472 7.48067 7.48477 7.50981 7.53198 7.55021 7.56297 7.64235 7.64655 7.67107 7.69271 7.71865 7.74215 7.75297 7.76993 7.78513 7.81454 7.86215 7.87560 7.90804 7.93000 7.93490 7.94859 7.97691 7.97743 7.98003 7.98888 7.99794 8.03108 8.08588 8.10322 8.12184 8.16396 8.22709 8.24773 8.27361 8.29893 8.30948 8.32396 8.33701 8.37993 8.43730 8.45966 8.47396 8.48327 8.55450 8.65435 8.66596 8.78724 9.39368 10.61664 10.65906 10.92482 11.23206 11.39036 14.47259 14.52071 14.71319 14.83711 15.11213 17.56150 17.98420 18.06266 23.95216 24.26509 24.31636 24.37027 24.38228 24.41372 24.48548 24.50711 24.52404 24.95779 24.99064 25.13731 25.37393 25.41390 25.80134 36.16511 50.47887 189.61209 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 -0.372956 -0.645048 0.059856 -0.460213 0.444852 -0.433396 -0.506372 -0.644244 -0.172509 0.475816 -0.481071 -0.546005 1.485070 -0.505779 -0.366404 -0.230725 -0.281726 -0.323305 0.182025 0.122201 0.154293 0.162205 0.140097 0.138436 0.146208 0.147027 0.142228 0.172430 0.160680 0.160446 0.200798 0.151937 0.145555 0.169433 0.155335 0.188327 0.121692 0.152484 0.130053 0.130508 0.129760 -0.00000 -1.7645 0.0693 -1.9176 2.6068 -110.8595 -115.6257 -121.6707 -1.1507 -0.0770 0.5240 5.1925 0.4263 -5.6188 -1.1507 -0.0770 0.5240 -31.9510 5.5781 -2.7899 9.1946 -7.2098 -20.3027 -5.9409 -4.4871 1.7636 -6.5289 -5614.6079 -2110.6588 -681.1980 -10.5654 -139.8235 13.9208 -1.7025 8.2078 4.8655 -1228.3158 -1021.1092 -454.0444 -13.1656 4.8562 -2.7818 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ24 APULGAR 2022-11-15T00:00:00.000 0 Single Point esprocarb CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1113.9638607 RMSD=3.453e-09 Dipole=0.6887932,-0.0067481,-0.7598284 Quadrupole=3.8945625,0.289406,-4.1839686,-0.7852188,-0.0032952,-0.3453359 PG=C01 [X(C15H23N1O1S1)] 0 -0.5129775252 1.9924255664 0.0791095252 0 0.3982290182 0.0935206576 1.7088271041 0 1.8085649944 0.5983275649 -0.0188468322 0 2.7532300623 -0.4733128251 0.3834094654 0 2.6520922527 -1.698109806 -0.5628113277 0 4.1742755384 0.0831504904 0.523845213 0 3.5045342599 -2.8650629235 -0.0399146289 0 1.1958570587 -2.1484648886 -0.7471936051 0 2.0665239346 1.3399062929 -1.2603692618 0 0.6643712217 0.7370617982 0.7081351083 0 2.6633240447 2.7349998327 -1.0493979796 0 -1.9884866586 1.5030147234 1.0780770014 0 -2.7539860399 0.3550349282 0.4776360407 0 -3.7365712153 0.586878656 -0.4912345856 0 -2.4826588936 -0.9626272163 0.8633753459 0 -4.4334799539 -0.4728869024 -1.0664052205 0 -3.1788066308 -2.0235378543 0.2872376985 0 -4.1547313543 -1.7835694543 -0.6791835434 0 2.4116485363 -0.7925348653 1.3682980451 0 3.0505833389 -1.4090403723 -1.5448448099 0 4.8305188495 -0.6573519494 0.9829205036 0 4.6069607066 0.3554257328 -0.443481644 0 4.1721595932 0.9683269618 1.1629072172 0 3.3825141653 -3.7417519275 -0.6814934981 0 4.5696000733 -2.6262661277 -0.011410572 0 3.1922905197 -3.1485574708 0.9710743161 0 1.1465839859 -3.0227432272 -1.4018344233 0 0.7489703207 -2.4162915977 0.2143425268 0 0.5752849395 -1.3664780548 -1.1889406827 0 2.7462384944 0.7343559615 -1.8614935099 0 1.1366270351 1.4093044369 -1.830012995 0 3.6297105827 2.6795986768 -0.5456771103 0 2.807781129 3.2260000935 -2.0162636936 0 1.9996305798 3.359691814 -0.4490677626 0 -2.5937620538 2.4102205884 1.1169358831 0 -1.6256316086 1.2749844183 2.0790772733 0 -3.9546003875 1.6049077675 -0.798820148 0 -1.7130355265 -1.1469517684 1.6024800888 0 -5.1941465553 -0.2764582129 -1.8139662346 0 -2.9587272616 -3.0398928264 0.595211574 0 -4.6965828081 -2.6101998719 -1.1250630632