Gaussian 16 GINC-BELVIS27 VALENTIN Optimization Carbofuran/ CONF3 octanol EM64L-G16RevC.01 23-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 59 59 442 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(C12H15NO3)] C1[X(C12H15NO3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 206.1332999999999 0 1 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;4;1;2;3;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5838,1.0668,.249;-1.5463,-.746,.8158;-1.9335,-.0721,-1.3094;-3.4992,.1691,.3149;1.8809,1.6917,-.0123;2.8495,.5235,-.3322;2.0074,-.6913,-.0972;.7277,-.2635,.2163;1.6953,2.6293,-1.1879;2.2835,2.4327,1.2486;2.297,-2.0413,-.1618;-.2871,-1.1727,.4621;1.2827,-2.9612,.0916;-.0026,-2.5278,.3933;-2.3078,-.1935,-.1643;-4.4833,.8191,-.516;3.732,.5483,.3104;3.2067,.57,-1.3641;1.3663,2.0883,-2.0767;.9623,3.4069,-.967;2.6394,3.1205,-1.4271;3.2416,2.9324,1.0996;1.5484,3.1937,1.5153;2.3931,1.7492,2.0928;3.2962,-2.3808,-.4046;1.4891,-4.0221,.0461;-.792,-3.2439,.5853;-3.6858,.0599,1.2989;-5.4134,.8827,.042;-4.6751,.2505,-1.4252;-4.1838,1.8305,-.7962; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/valentin/opt-b3lyp-pople.com-4970466/Gau-24122.inp" -scrdir="/temporal/valentin/opt-b3lyp-pople.com-4970466/" chk=/home/valentin/Almacen/Insecticides/Carbofuran/gaussian/octanol/CONF3/opt-b #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 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 Carbofuran/ CONF3 octanol 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 16 16 16 14 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 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 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 -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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 10 11 11 12 13 13 14 16 16 16 5 8 12 15 15 15 16 28 6 9 10 7 17 18 8 11 12 19 20 21 22 23 24 13 25 14 14 26 27 29 30 31 1.4632 1.3385 1.3757 1.3586 1.2108 1.3344 1.4427 1.0074 1.5509 1.5151 1.5169 1.4967 1.092 1.0929 1.3852 1.3822 1.3845 1.0913 1.0913 1.0908 1.0908 1.0912 1.0917 1.3926 1.0829 1.3864 1.3895 1.0818 1.083 1.0865 1.0894 1.0914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 12 15 15 16 1 1 1 6 6 9 5 5 5 7 7 17 6 6 8 1 1 7 5 5 5 19 19 20 5 5 5 22 22 23 7 7 13 2 2 8 11 11 14 12 12 13 2 2 3 4 4 4 29 29 30 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 8 15 16 28 28 6 9 10 9 10 10 7 17 18 17 18 18 8 11 11 7 12 12 19 20 21 20 21 21 22 23 24 23 24 24 13 25 25 8 14 14 14 26 26 13 27 27 3 4 4 29 30 31 30 31 31 108.9557 116.9767 121.6464 119.1222 119.0109 105.5888 107.1113 107.1877 112.4885 111.943 112.0389 103.1575 111.4852 111.5238 112.3773 111.51 106.8847 107.7362 131.8742 120.383 114.3145 124.7171 120.9679 111.2349 111.4762 110.0506 108.3996 107.7934 107.746 110.0803 111.4108 111.3215 107.7958 107.7147 108.3752 118.9491 120.6709 120.38 120.858 120.2481 118.8535 120.4778 120.0801 119.4398 120.3638 119.2048 120.4295 123.3513 110.6034 126.0416 108.3314 111.4446 112.2222 107.9656 108.2127 108.5274 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 5 5 15 15 12 12 16 16 28 28 15 15 15 28 28 28 1 1 1 9 9 9 10 10 10 1 1 1 6 6 6 10 10 10 1 1 1 6 6 6 9 9 9 5 5 17 17 18 18 6 6 11 11 6 6 8 8 1 1 7 7 7 7 25 25 2 2 8 8 11 11 26 26 1 1 1 1 1 2 2 2 2 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 5 5 5 8 8 12 12 15 15 15 15 15 15 16 16 16 16 16 16 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 6 9 10 7 12 8 14 3 4 2 3 2 3 29 30 31 29 30 31 7 17 18 7 17 18 7 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 8 11 8 11 8 11 1 12 1 12 13 25 13 25 2 14 2 14 14 26 14 26 13 27 13 27 12 27 12 27 4.5397 124.6315 -114.9579 -2.3633 177.9026 73.524 -108.8133 0.4271 179.7734 178.1222 -2.5531 3.5726 -177.1027 171.7009 53.0647 -68.8906 -13.7437 -132.3798 105.6648 -4.8584 -125.6673 114.9414 -121.3523 117.8388 -1.5525 111.4465 -9.3624 -128.7537 -60.3946 60.7218 -179.7889 55.185 176.3014 -64.2092 -177.6649 -56.5485 62.9409 -179.0755 -59.5462 61.5538 65.5916 -174.8791 -53.7791 -61.851 57.6783 178.7783 3.6381 -177.3128 123.8373 -57.1136 -116.1712 62.878 -0.9996 178.7455 179.8211 -0.4338 -178.882 1.1696 0.0682 -179.8802 -2.4128 179.8925 177.8698 0.1751 0.5492 -179.9988 -179.5023 -0.0502 -177.2654 2.2436 0.4438 179.9527 -0.8124 179.6847 179.732 0.2292 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 458 A 442 A 696 458 1137.5133281906 31 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= 442 RedAO= T EigKep= 1.09D-06 NBF= 442 NBsUse= 441 1.00D-06 EigRej= 3.53D-07 NBFU= 441 Berny optimization. local minimum Step number 26 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00024 0.00079 0.00257 0.00415 0.00543 0.00565 0.01556 0.01783 0.02040 0.02207 0.02229 0.02246 0.02257 0.02285 0.02317 0.02497 0.02642 0.03719 0.04630 0.05508 0.05659 0.05715 0.05740 0.05799 0.05832 0.06629 0.07472 0.07756 0.08116 0.09245 0.09594 0.13875 0.14394 0.15607 0.15954 0.15984 0.15994 0.16002 0.16007 0.16009 0.16034 0.16041 0.16078 0.16119 0.16249 0.18970 0.20540 0.22018 0.22159 0.23284 0.24543 0.24931 0.24966 0.25676 0.26516 0.27689 0.30237 0.30951 0.31649 0.32718 0.34462 0.34572 0.34627 0.34646 0.34669 0.34685 0.34720 0.34733 0.34833 0.35116 0.35408 0.35631 0.35663 0.35818 0.38339 0.41373 0.43112 0.45238 0.46438 0.47126 0.48045 0.48995 0.51284 0.54061 0.56455 0.60596 0.98842 -3.66813052e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 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 2.82420 2.56174 2.63560 2.60756 2.30487 2.53221 2.75250 1.90756 2.93974 2.86795 2.87883 2.84732 2.06395 2.06857 2.63280 2.62308 2.62625 2.06482 2.06582 2.06667 2.06660 2.06527 2.06674 2.64703 2.04961 2.62934 2.63866 2.04801 2.04836 2.05843 2.06514 2.06533 1.88204 2.04400 2.12101 2.06677 2.09510 1.82790 1.86075 1.85681 1.98431 1.95517 1.96582 1.79976 1.94076 1.93938 1.97110 1.93273 1.88068 1.87896 2.30562 2.09832 1.99416 2.17871 2.11030 1.92832 1.93217 1.91593 1.89861 1.89530 1.89271 1.91980 1.92776 1.92914 1.89652 1.89251 1.89735 2.07811 2.10347 2.10160 2.10526 2.09676 2.07957 2.10268 2.09522 2.08528 2.09731 2.07056 2.11530 2.15314 1.92865 2.20128 1.88920 1.93651 1.93748 1.90078 1.90135 1.89791 0.25427 2.36261 -1.81885 -0.14806 2.99791 1.23327 -1.96961 0.17056 -2.98658 -3.12132 0.00420 0.04669 -3.11097 3.13533 1.05065 -1.06190 -0.03311 -2.11779 2.05285 -0.25990 -2.37703 1.81128 -2.28429 1.88176 -0.21312 1.74548 -0.37165 -2.46653 -1.03578 1.06863 -3.12556 0.96924 3.07364 -1.12054 -3.06594 -0.96154 1.12746 -3.11960 -1.02619 1.07429 1.17596 -3.01381 -0.91334 -1.08708 1.00633 3.10680 0.18371 -2.98434 2.28013 -0.88792 -1.89209 1.22304 -0.03003 3.10738 3.13429 -0.01149 -3.10798 0.03150 0.00443 -3.13928 -0.05792 -3.13883 3.08832 0.00741 0.00647 -3.13944 -3.13301 0.00427 -3.07766 0.05787 0.00355 3.13909 -0.01053 3.13728 3.13535 -0.00002 0.00003 -0.00002 0.00000 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0.00007 0.00007 0.00000 0.00001 -0.00002 0.00003 -0.00001 0.00004 0.00000 0.00003 -0.00001 0.00003 0.00001 0.00003 -0.00004 -0.00002 0.00002 -0.00000 -0.00002 -0.00004 0.00005 -0.00002 -0.00002 0.00003 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00005 -0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00007 -0.00005 0.00001 -0.00003 -0.00000 -0.00001 -0.00000 -0.00001 0.00003 0.00003 -0.00015 -0.00015 0.00030 0.00038 0.00090 0.00098 -0.00116 -0.00107 -0.00025 -0.00030 -0.00032 0.00183 0.00178 0.00176 -0.00001 -0.00002 -0.00002 0.00001 -0.00000 -0.00001 -0.00002 -0.00003 -0.00004 -0.00003 -0.00003 -0.00003 -0.00004 -0.00004 -0.00004 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00002 0.00001 -0.00002 -0.00002 -0.00002 0.00002 -0.00001 0.00003 -0.00000 0.00003 -0.00000 -0.00003 -0.00003 -0.00001 -0.00001 0.00002 0.00003 -0.00001 -0.00000 0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00000 -0.00002 -0.00000 0.00000 -0.00001 -0.00000 -0.00002 2.82425 2.56172 2.63558 2.60759 2.30487 2.53219 2.75250 1.90756 2.93973 2.86795 2.87883 2.84732 2.06395 2.06857 2.63280 2.62309 2.62626 2.06481 2.06582 2.06667 2.06660 2.06527 2.06674 2.64702 2.04961 2.62933 2.63867 2.04801 2.04836 2.05842 2.06515 2.06532 1.88203 2.04399 2.12100 2.06678 2.09515 1.82789 1.86073 1.85680 1.98433 1.95518 1.96583 1.79976 1.94075 1.93938 1.97111 1.93271 1.88069 1.87896 2.30561 2.09833 1.99418 2.17870 2.11030 1.92831 1.93216 1.91593 1.89862 1.89531 1.89272 1.91979 1.92776 1.92913 1.89653 1.89251 1.89735 2.07811 2.10347 2.10161 2.10526 2.09676 2.07956 2.10268 2.09523 2.08527 2.09731 2.07056 2.11529 2.15313 1.92865 2.20129 1.88920 1.93658 1.93744 1.90079 1.90132 1.89791 0.25426 2.36261 -1.81885 -0.14803 2.99793 1.23312 -1.96975 0.17085 -2.98620 -3.12043 0.00518 0.04554 -3.11204 3.13508 1.05035 -1.06222 -0.03128 -2.11601 2.05461 -0.25990 -2.37705 1.81126 -2.28428 1.88176 -0.21312 1.74546 -0.37169 -2.46657 -1.03581 1.06860 -3.12559 0.96920 3.07361 -1.12059 -3.06595 -0.96155 1.12745 -3.11960 -1.02618 1.07429 1.17598 -3.01379 -0.91332 -1.08711 1.00631 3.10678 0.18373 -2.98435 2.28016 -0.88792 -1.89206 1.22304 -0.03006 3.10735 3.13428 -0.01149 -3.10795 0.03153 0.00443 -3.13928 -0.05790 -3.13881 3.08834 0.00742 0.00648 -3.13942 -3.13301 0.00428 -3.07768 0.05787 0.00354 3.13909 -0.01052 3.13727 3.13535 -0.00004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000005 0.001228 0.000209 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.582700e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 10 11 11 12 13 13 14 16 16 16 5 8 12 15 15 15 16 28 6 9 10 7 17 18 8 11 12 19 20 21 22 23 24 13 25 14 14 26 27 29 30 31 1.4945 1.3556 1.3947 1.3799 1.2197 1.34 1.4566 1.0094 1.5556 1.5177 1.5234 1.5067 1.0922 1.0946 1.3932 1.3881 1.3897 1.0927 1.0932 1.0936 1.0936 1.0929 1.0937 1.4007 1.0846 1.3914 1.3963 1.0838 1.0839 1.0893 1.0928 1.0929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 12 15 15 16 1 1 1 6 6 9 5 5 5 7 7 17 6 6 8 1 1 7 5 5 5 19 19 20 5 5 5 22 22 23 7 7 13 2 2 8 11 11 14 12 12 13 2 2 3 4 4 4 29 29 30 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 8 15 16 28 28 6 9 10 9 10 10 7 17 18 17 18 18 8 11 11 7 12 12 19 20 21 20 21 21 22 23 24 23 24 24 13 25 25 8 14 14 14 26 26 13 27 27 3 4 4 29 30 31 30 31 31 107.8332 117.1124 121.525 118.4171 120.0406 104.7309 106.6129 106.3875 113.6924 112.0232 112.633 103.1186 111.1972 111.1182 112.9358 110.7373 107.7551 107.6563 132.1021 120.2251 114.2572 124.8309 120.9114 110.4845 110.7054 109.7748 108.7823 108.5926 108.4445 109.9963 110.4525 110.5314 108.6628 108.4326 108.7102 119.067 120.5201 120.4128 120.6224 120.1355 119.1504 120.4746 120.0473 119.4777 120.1669 118.6343 121.1979 123.3656 110.5037 126.124 108.2434 110.9539 111.0097 108.9067 108.9392 108.7423 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 5 5 15 15 12 12 16 16 28 28 15 15 15 28 28 28 1 1 1 9 9 9 10 10 10 1 1 1 6 6 6 10 10 10 1 1 1 6 6 6 9 9 9 5 5 17 17 18 18 6 6 11 11 6 6 8 8 1 1 7 7 7 7 25 25 2 2 8 8 11 11 26 1 1 1 1 1 2 2 2 2 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 5 5 5 8 8 12 12 15 15 15 15 15 15 16 16 16 16 16 16 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 6 9 10 7 12 8 14 3 4 2 3 2 3 29 30 31 29 30 31 7 17 18 7 17 18 7 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 8 11 8 11 8 11 1 12 1 12 13 25 13 25 2 14 2 14 14 26 14 26 13 27 13 27 12 27 12 14.5688 135.3677 -104.2122 -8.483 171.7674 70.6609 -112.8501 9.7721 -171.1186 -178.8386 0.2404 2.6753 -178.2457 179.6413 60.1979 -60.8423 -1.8968 -121.3402 117.6195 -14.8911 -136.1939 103.7786 -130.8804 107.8168 -12.2107 100.0088 -21.294 -141.3216 -59.3457 61.2278 -179.0813 55.5333 176.1068 -64.2023 -175.6657 -55.0921 64.5987 -178.7398 -58.7961 61.5522 67.3776 -172.6787 -52.3303 -62.2853 57.6585 178.0068 10.5259 -170.9902 130.6421 -50.874 -108.4087 70.0752 -1.7205 178.04 179.5813 -0.6582 -178.0739 1.8048 0.2541 -179.8673 -3.3184 -179.8417 176.9476 0.4243 0.3705 -179.8764 -179.5083 0.2447 -176.3369 3.316 0.2036 179.8565 -0.6031 179.7531 179.6424 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0274741389 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.1332999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;4;1;2;3;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5838,1.0668,.249;-1.5463,-.746,.8158;-1.9335,-.0721,-1.3094;-3.4992,.1691,.3149;1.8809,1.6917,-.0123;2.8494,.5235,-.3322;2.0074,-.6913,-.0972;.7277,-.2635,.2163;1.6953,2.6293,-1.1879;2.2835,2.4327,1.2486;2.297,-2.0413,-.1618;-.2871,-1.1727,.4621;1.2827,-2.9612,.0917;-.0026,-2.5278,.3933;-2.3078,-.1935,-.1643;-4.4833,.8191,-.516;3.732,.5482,.3104;3.2067,.57,-1.3641;1.3663,2.0883,-2.0767;.9623,3.4069,-.967;2.6394,3.1205,-1.4271;3.2416,2.9323,1.0996;1.5484,3.1937,1.5153;2.3931,1.7492,2.0928;3.2962,-2.3808,-.4046;1.4891,-4.0221,.0461;-.792,-3.2439,.5853;-3.6858,.0599,1.2989;-5.4134,.8827,.042;-4.6751,.2505,-1.4252;-4.1838,1.8305,-.7962; 0.000000 2.853964 0.000000 3.172107 2.262914 0.000000 4.181059 2.214125 2.268922 0.000000 1.463247 4.286468 4.398033 5.600939 0.000000 2.401260 4.717230 4.917905 6.391376 1.550894 0.000000 2.288536 3.669494 4.169296 5.588611 2.387914 1.496698 0.000000 1.338513 2.400665 3.073479 4.250124 2.281478 2.328561 1.385242 0.000000 2.396096 5.090737 4.525479 5.940848 1.515116 2.549200 3.509020 3.358050 0.000000 2.398701 4.995868 5.531715 6.279732 1.516873 2.542512 3.412763 3.279595 2.514208 0.000000 3.572662 4.171863 4.805383 6.221677 3.759082 2.629105 1.382169 2.401261 4.819611 4.691016 0.000000 2.412313 1.375702 2.657048 3.484155 3.623537 3.653242 2.410267 1.384487 4.594271 4.497249 2.796730 0.000000 4.091193 3.665319 4.544638 5.719735 4.692334 3.844117 2.390190 2.756952 5.749819 5.606580 1.392586 2.408424 0.000000 3.644972 2.395029 3.557803 4.416528 4.638548 4.239202 2.766434 2.385666 5.654924 5.528467 2.415178 1.386386 1.389548 0.000000 3.181243 1.358616 1.210837 1.334386 4.595832 5.209516 4.344282 3.060031 5.004015 5.474711 4.961701 2.331116 4.540635 3.327733 0.000000 5.130530 3.584636 2.815216 1.442682 6.443448 7.341016 6.677261 5.372434 6.473293 7.176836 7.367509 4.746753 6.921489 5.666165 2.425287 0.000000 3.191219 5.458131 5.925055 7.241159 2.199639 1.092029 2.162663 3.113496 3.274710 2.555312 2.997954 4.374733 4.285198 4.839026 6.103646 8.261238 0.000000 3.118979 5.392075 5.180374 6.924473 2.200774 1.092893 2.152684 3.055770 2.560438 3.338850 3.015199 4.310278 4.276650 4.794144 5.694853 7.740621 1.755057 0.000000 2.657939 4.988373 4.018050 5.751222 2.164275 2.773364 3.472139 3.346228 1.091251 3.466645 4.646128 4.451258 5.496021 5.411410 4.728946 6.185880 3.696848 2.490005 0.000000 2.664170 5.168977 4.539377 5.659623 2.167291 3.504044 4.317891 3.863611 1.091280 2.757442 5.666777 4.957404 6.463424 6.164569 4.929522 6.046041 4.180320 3.639109 1.770168 0.000000 3.354427 6.123783 5.578286 7.030451 2.149086 2.826205 4.086341 4.219869 1.090769 2.785529 5.325619 5.528567 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3.22298 3.26491 3.27609 3.32815 3.36964 3.39718 3.41282 3.43090 3.43982 3.49451 3.54857 3.61338 3.62559 3.66692 3.69376 3.71829 3.76007 3.76961 3.79483 3.80935 3.81233 3.84360 3.86156 3.87583 3.87803 3.95184 4.04517 4.07881 4.09558 4.13599 4.22166 4.27461 4.35099 4.35727 4.38008 4.83617 4.86584 4.93105 5.08690 5.12352 5.14864 5.22383 5.45071 5.47120 5.75897 5.83902 5.98817 23.58994 23.79833 23.88130 23.93323 23.94364 23.96508 23.97970 23.99206 24.00251 24.09523 24.12191 24.21969 35.62743 49.94096 50.01958 50.03517 1-A. -0.6400 -1.2812 2.3487 2.7509 -64.5527 -87.1941 -99.5252 -1.1504 9.8884 -1.4336 19.2046 -3.4368 -15.7678 -1.1504 9.8884 -1.4336 84.7216 3.1377 11.1909 4.3121 -32.8788 19.7918 5.5585 -10.6300 -2.9599 0.3357 -2508.2254 -1575.9253 -401.9611 -103.3521 95.8180 -0.2771 -12.0175 33.1928 0.5935 -730.2568 -553.6408 -371.5820 -16.7679 14.7316 3.7666 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.1332999999999 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0.000000 4.559013 2.624173 3.887505 4.504936 5.670614 5.345133 3.867141 3.374061 6.778862 6.326291 3.416874 2.134570 2.166253 1.083944 3.553106 5.745438 5.962946 5.850100 6.603209 7.181648 7.645448 7.246958 6.719162 5.802421 4.316727 2.491154 0.000000 4.358873 2.339487 3.155301 1.009439 5.800957 6.649412 5.860735 4.484918 6.346996 6.150703 6.517760 3.722351 6.009644 4.678396 2.025322 2.147710 7.454784 7.224983 6.349662 6.002749 7.413393 7.232976 5.757075 6.048863 7.600584 6.816322 4.589790 0.000000 5.808449 4.301293 3.880766 2.073999 7.161267 8.146366 7.550036 6.185126 7.258881 7.671988 8.305280 5.586732 7.865306 6.562332 3.313484 1.089273 9.063944 8.511929 7.084027 6.725809 8.320757 8.688627 7.139026 7.825301 9.369787 8.670331 6.450089 2.308716 0.000000 5.623932 4.012932 2.871206 2.110528 6.999718 7.726170 7.019701 5.768010 7.064618 7.823181 7.626976 5.089161 7.122987 5.887203 2.771256 1.092825 8.734265 7.922600 6.646583 6.746153 8.139137 8.829504 7.506484 7.991564 8.651583 7.852859 5.742296 2.875428 1.775449 0.000000 4.774963 4.027648 2.877298 2.111290 6.002470 6.998428 6.603980 5.322823 5.850201 6.733297 7.496126 5.037123 7.293967 6.151870 2.776268 1.092926 7.980011 7.207271 5.547079 5.341354 6.892601 7.677925 6.271373 7.079006 8.504260 8.188217 6.291691 2.858549 1.775890 1.776595 0.000000 C12H15NO3 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 0 206.1332999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;4;1;2;3;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5765,-.9794,.2;1.632,.7578,.8158;2.1312,-.0067,-1.284;3.4485,-.5081,.5115;-1.9595,-1.5248,.0466;-2.7939,-.3359,-.5104;-1.902,.8532,-.2638;-.6514,.3716,.1169;-1.8591,-2.6998,-.9087;-2.415,-1.9392,1.4399;-2.1192,2.2193,-.3792;.4009,1.2422,.374;-1.0639,3.101,-.1131;.1912,2.6125,.2555;2.3954,.0566,-.0949;4.4291,-1.2862,-.2331;-3.7577,-.2577,-.0025;-2.9895,-.4584,-1.5805;-1.4575,-2.3763,-1.872;-1.208,-3.4765,-.4989;-2.8512,-3.1303,-1.0713;-3.419,-2.3702,1.3924;-1.734,-2.6845,1.8585;-2.4415,-1.0738,2.1081;-3.0915,2.5995,-.6732;-1.2164,4.1708,-.1964;1.0171,3.2841,.4602;3.5403,-.4031,1.5113;5.1887,-1.6354,.4652;4.909,-.6766,-1.0027;3.962,-2.1512,-.7108; 0.7351359 0.4155513 0.2992766 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= 458 458 458 458 458 MxSgAt= 31 MxSgA2= 31. 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= 442 RedAO= T EigKep= 1.08D-06 NBF= 442 NBsUse= 441 1.00D-06 EigRej= 4.01D-07 NBFU= 441 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= 458 458 458 458 458 MxSgAt= 31 MxSgA2= 31. 1 -2.51812716e-01 -5.04043825e-01 9.24066210e-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 8 8 8 7 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 -0.011765989 0.008265950 0.002769368 -0.003838337 -0.002659443 0.012621980 0.003643776 0.001776170 -0.015852551 -0.004301441 0.000664659 0.003944531 0.008636752 0.006880004 -0.001930568 0.005473244 -0.000348411 -0.001640616 0.003722263 -0.001204179 -0.001096491 -0.001117183 -0.006993134 0.000722579 -0.000437484 0.003463638 -0.003799147 0.001336390 0.002800937 0.004123363 0.004653954 -0.001083958 -0.000765030 0.007630547 -0.004298975 -0.001511125 0.000891148 -0.005215862 -0.000570048 -0.003238775 -0.004040465 0.001717517 -0.005514244 0.002157113 0.003347569 -0.006670990 0.003593721 -0.003458055 0.000331200 0.000052919 0.000960553 -0.000393453 0.000131383 -0.000987510 -0.000956464 -0.001867322 -0.000146797 -0.001582686 0.000227429 0.001385364 0.002268229 0.000520307 0.000138517 0.001895877 0.000631173 -0.000977887 -0.002086155 0.000401103 -0.000489688 -0.000726922 -0.001995162 0.000310466 0.001260104 -0.000115702 -0.000366487 0.000281507 -0.001468092 -0.000006437 -0.001518719 0.000513579 0.000202397 0.001334948 -0.000903468 0.001987972 -0.001972386 0.000157231 0.001472232 0.000984221 -0.001580398 -0.001514480 0.001777070 0.001537257 -0.000591492 0.015852551 0.003759522 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -747.013854263029 -747.013860953052 -0.000006690023 -747.013861019652 -0.000000066600 -747.013861020236 -0.000000000584 -747.013861020953 -0.000000000717 -747.013861021047 -0.000000000095 -747.013861021051 -0.000000000004 -747.013861021060 -0.000000000009 -747.013861021 8 7.438923315523e+02 -4.005615915012e+03 1.384052883966e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1887008422 LenY= 1886798200 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) PT81691.200S 2023-03-23T14:53:16.000 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 O O O N 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 -0.039621 -0.117447 -0.403727 -0.377282 0.452592 -0.843914 1.757064 -0.782126 -0.560866 -0.496142 -0.684527 -0.492450 -0.109856 0.220633 0.080249 -0.281128 0.188051 0.190901 0.170909 0.166566 0.163130 0.163340 0.167427 0.163814 0.153412 0.157211 0.152636 0.332714 0.162570 0.171747 0.174117 -0.00000 -19.17749 -19.15213 -19.10852 -14.34604 -10.32929 -10.24038 -10.23720 -10.23206 -10.19921 -10.18185 -10.17871 -10.17686 -10.17627 -10.17329 -10.15719 -10.15711 -1.12183 -1.07144 -1.03158 -0.93872 -0.86100 -0.81437 -0.77300 -0.75297 -0.71183 -0.69366 -0.68908 -0.63409 -0.61161 -0.59056 -0.57340 -0.56625 -0.50949 -0.49938 -0.48917 -0.47785 -0.47145 -0.46730 -0.45328 -0.43893 -0.43320 -0.41965 -0.41349 -0.41001 -0.40054 -0.39643 -0.38475 -0.37912 -0.37169 -0.36732 -0.35725 -0.35163 -0.33222 -0.32230 -0.32148 -0.30047 -0.27111 -0.25178 -0.22302 -0.01803 -0.00241 0.00339 0.01548 0.01861 0.02921 0.03097 0.03578 0.03770 0.04185 0.04213 0.05271 0.05701 0.06009 0.06226 0.06830 0.07172 0.07655 0.08146 0.09019 0.09207 0.09644 0.09820 0.10183 0.10608 0.11625 0.12073 0.12146 0.12857 0.13218 0.13657 0.14123 0.14565 0.14876 0.15164 0.15796 0.16459 0.16935 0.17284 0.17502 0.17848 0.18326 0.18590 0.18635 0.19394 0.20011 0.20206 0.20352 0.21145 0.21411 0.21622 0.21770 0.22015 0.22244 0.22685 0.23135 0.23774 0.24033 0.24513 0.24590 0.25212 0.25388 0.25715 0.26017 0.26402 0.26827 0.27387 0.27740 0.28085 0.28537 0.28879 0.29514 0.29733 0.30093 0.31248 0.31533 0.32065 0.33145 0.33426 0.33835 0.35182 0.35310 0.35839 0.36698 0.36753 0.37890 0.38327 0.38794 0.39663 0.40513 0.41537 0.42748 0.43125 0.43785 0.44772 0.45251 0.46430 0.47125 0.48502 0.49867 0.50408 0.51657 0.52426 0.53822 0.54310 0.54348 0.55335 0.56370 0.56553 0.57274 0.58110 0.58405 0.60798 0.61293 0.61441 0.62431 0.62982 0.63607 0.64069 0.64900 0.65673 0.66146 0.66517 0.67035 0.67365 0.67810 0.68432 0.69059 0.69785 0.70129 0.70900 0.72562 0.72974 0.73695 0.73968 0.74614 0.75606 0.77167 0.77369 0.79327 0.79719 0.81096 0.81744 0.82434 0.83348 0.83987 0.86034 0.86659 0.88014 0.88733 0.90791 0.91506 0.92257 0.92963 0.94674 0.94935 0.99053 0.99865 1.00960 1.02555 1.03130 1.04470 1.05472 1.06158 1.08245 1.08870 1.11694 1.12033 1.14420 1.15608 1.16061 1.18051 1.18608 1.21431 1.22004 1.23458 1.24332 1.27114 1.28536 1.30903 1.32730 1.33515 1.33827 1.36593 1.37347 1.39675 1.41298 1.44785 1.45176 1.45733 1.46476 1.46729 1.47447 1.47840 1.49832 1.50347 1.51393 1.52271 1.53640 1.54047 1.55494 1.56103 1.56602 1.58258 1.59581 1.60417 1.61861 1.62863 1.63424 1.64346 1.65623 1.66120 1.66612 1.67066 1.68062 1.70292 1.71590 1.72675 1.74024 1.74959 1.76180 1.77062 1.77862 1.78445 1.78781 1.79461 1.81070 1.82355 1.84016 1.84477 1.86866 1.88171 1.89988 1.90668 1.91717 1.93345 1.94449 1.95923 1.96337 1.97802 1.98361 2.00167 2.00971 2.03349 2.04103 2.06287 2.06664 2.07745 2.09584 2.12655 2.13244 2.16031 2.17302 2.19718 2.20924 2.22936 2.23752 2.26832 2.29052 2.31112 2.32725 2.33298 2.37161 2.38843 2.39897 2.42806 2.43396 2.48777 2.49212 2.49739 2.51010 2.51529 2.52837 2.53209 2.53728 2.56252 2.57436 2.58121 2.59152 2.59934 2.60833 2.62811 2.64935 2.65517 2.66801 2.68136 2.69965 2.70734 2.71893 2.73011 2.74367 2.75108 2.76811 2.77619 2.78276 2.78491 2.80269 2.82015 2.84403 2.85483 2.85781 2.87507 2.91078 2.91287 2.93154 2.94477 2.97733 2.99618 3.00526 3.02825 3.03167 3.06527 3.07378 3.09456 3.11111 3.11883 3.12421 3.17455 3.18706 3.21573 3.23838 3.26454 3.30481 3.34741 3.37233 3.39833 3.41220 3.41847 3.46652 3.53635 3.59614 3.59845 3.64380 3.67459 3.69627 3.75586 3.76105 3.78979 3.80462 3.81061 3.83705 3.85307 3.87178 3.87502 3.94709 4.03223 4.05395 4.08823 4.12659 4.20199 4.25251 4.32014 4.32962 4.36238 4.82323 4.85405 4.90164 5.08307 5.12043 5.14654 5.21367 5.43008 5.44131 5.73046 5.80373 5.94507 23.57495 23.77441 23.84933 23.91798 23.92787 23.94660 23.96378 23.97994 23.99183 24.06653 24.09777 24.19005 35.61237 49.93210 50.01247 50.02095 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 O O O N 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 -0.060542 -0.131908 -0.403737 -0.368603 0.399497 -0.760892 1.525349 -0.668618 -0.549355 -0.473412 -0.680948 -0.431212 -0.117498 0.179343 0.109540 -0.276682 0.189058 0.192839 0.173391 0.167255 0.165272 0.164377 0.170620 0.163312 0.155605 0.159894 0.156144 0.334528 0.164800 0.173709 0.178875 -0.00000 -4.21074574e-01 -7.43600592e-01 1.04042860e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0703 -1.8900 2.6445 3.4222 -65.6648 -86.3311 -99.8264 -2.1861 10.6665 -0.9217 18.2760 -2.3903 -15.8857 -2.1861 10.6665 -0.9217 79.3080 3.9120 11.8548 3.3165 -36.9589 20.5448 5.0680 -12.9605 -1.2866 0.3328 -2512.5504 -1607.6277 -410.5453 -111.2385 96.5513 -2.2433 -4.8698 40.8314 0.9765 -724.8037 -560.2780 -377.9045 -21.6234 14.3976 0.5963 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -747.013861 6.195E-9 1.17E-5 14.3916477,-2.0386227,-12.353025,-0.9814612,-6.7615357,-1.0100873 C01 [X(C12H15N1O3)] 0.3119661 0.874931 0.9746334 -0.000028180 -0.000030409 0.000004752 -0.000025557 0.000009255 -0.000031545 -0.000001419 -0.000002965 -0.000015652 -0.000003451 0.000021259 -0.000001905 0.000040184 0.000017943 -0.000014708 0.000002885 0.000004133 0.000013234 -0.000016054 0.000003667 0.000002353 0.000014845 0.000025993 -0.000004624 -0.000004491 0.000001648 -0.000005380 0.000001718 0.000003848 0.000010801 -0.000005630 -0.000012944 0.000005205 0.000008264 -0.000012287 -0.000002766 0.000017101 0.000007197 -0.000004641 -0.000008220 0.000010615 0.000007390 0.000024662 -0.000022201 0.000044257 0.000002100 -0.000010455 -0.000007796 -0.000002785 0.000004133 0.000003594 -0.000006427 -0.000001697 0.000000729 0.000000997 -0.000001535 0.000003271 -0.000000807 -0.000002887 0.000000948 -0.000002370 -0.000000856 0.000003481 -0.000005060 0.000001032 -0.000000143 -0.000003141 -0.000000543 -0.000002466 -0.000003946 0.000002941 -0.000001573 0.000002801 0.000004377 0.000004127 0.000000044 0.000001383 0.000005352 0.000002102 -0.000000435 0.000000213 -0.000000566 -0.000010865 -0.000002701 0.000001051 -0.000005945 -0.000006353 0.000001145 -0.000001531 -0.000004437 -0.000001794 -0.000001869 -0.000003017 206.1332999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;4;1;2;3;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5212,1.0555,.0896;-1.5587,-.8005,.7993;-2.0289,-.2897,-1.3826;-3.4599,.2661,.3066;1.8591,1.7024,-.0695;2.8134,.5428,-.4751;2.0143,-.6903,-.1417;.7124,-.2854,.1451;1.7021,2.766,-1.1407;2.2176,2.2882,1.2903;2.3498,-2.0369,-.1119;-.2735,-1.2157,.4514;1.3614,-2.9777,.2044;.055,-2.5675,.4783;-2.338,-.2603,-.2032;-4.469,.8796,-.546;3.7574,.5988,.0713;3.0441,.5777,-1.5446;1.3711,2.3167,-2.0801;.9712,3.5188,-.8338;2.6609,3.2639,-1.311;3.1831,2.7988,1.2347;1.4592,3.0081,1.608;2.2875,1.4973,2.0423;3.3623,-2.3573,-.3323;1.6063,-4.033,.2342;-.7198,-3.2857,.7205;-3.5858,.2509,1.308;-5.2847,1.227,.0869;-4.8625,.1586,-1.2668;-4.0557,1.7317,-1.0915; Gaussian 16 GINC-BELVIS27 VALENTIN Optimization Carbofuran/ CONF3 octanol EM64L-G16RevC.01 87 C1[X(C12H15NO3)] 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 0 206.1332999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;4;1;2;3;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5212,1.0555,.0896;-1.5587,-.8005,.7993;-2.0289,-.2897,-1.3826;-3.4599,.2661,.3066;1.8591,1.7024,-.0695;2.8134,.5428,-.4751;2.0143,-.6903,-.1417;.7124,-.2854,.1451;1.7021,2.766,-1.1407;2.2176,2.2882,1.2903;2.3498,-2.0369,-.1119;-.2735,-1.2157,.4514;1.3614,-2.9777,.2044;.055,-2.5675,.4783;-2.338,-.2603,-.2032;-4.469,.8796,-.546;3.7574,.5988,.0713;3.0441,.5777,-1.5446;1.3711,2.3167,-2.0801;.9712,3.5188,-.8338;2.6609,3.2639,-1.311;3.1831,2.7988,1.2347;1.4592,3.0081,1.608;2.2875,1.4973,2.0423;3.3623,-2.3573,-.3323;1.6063,-4.033,.2342;-.7198,-3.2857,.7205;-3.5858,.2509,1.308;-5.2847,1.227,.0869;-4.8625,.1586,-1.2668;-4.0557,1.7317,-1.0915; Optimization Carbofuran/ CONF3 octanol 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 16 16 16 14 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 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 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 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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/valentin/Almacen/Insecticides/Carbofuran/gaussian/octanol/CONF3/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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 10 11 11 12 13 13 14 16 16 16 5 8 12 15 15 15 16 28 6 9 10 7 17 18 8 11 12 19 20 21 22 23 24 13 25 14 14 26 27 29 30 31 1.4945 1.3556 1.3947 1.3799 1.2197 1.34 1.4566 1.0094 1.5556 1.5177 1.5234 1.5067 1.0922 1.0946 1.3932 1.3881 1.3897 1.0927 1.0932 1.0936 1.0936 1.0929 1.0937 1.4007 1.0846 1.3914 1.3963 1.0838 1.0839 1.0893 1.0928 1.0929 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 12 15 15 16 1 1 1 6 6 9 5 5 5 7 7 17 6 6 8 1 1 7 5 5 5 19 19 20 5 5 5 22 22 23 7 7 13 2 2 8 11 11 14 12 12 13 2 2 3 4 4 4 29 29 30 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 8 15 16 28 28 6 9 10 9 10 10 7 17 18 17 18 18 8 11 11 7 12 12 19 20 21 20 21 21 22 23 24 23 24 24 13 25 25 8 14 14 14 26 26 13 27 27 3 4 4 29 30 31 30 31 31 107.8332 117.1124 121.525 118.4171 120.0406 104.7309 106.6129 106.3875 113.6924 112.0232 112.633 103.1186 111.1972 111.1182 112.9358 110.7373 107.7551 107.6563 132.1021 120.2251 114.2572 124.8309 120.9114 110.4845 110.7054 109.7748 108.7823 108.5926 108.4445 109.9963 110.4525 110.5314 108.6628 108.4326 108.7102 119.067 120.5201 120.4128 120.6224 120.1355 119.1504 120.4746 120.0473 119.4777 120.1669 118.6343 121.1979 123.3656 110.5037 126.124 108.2434 110.9539 111.0097 108.9067 108.9392 108.7423 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 8 8 5 5 15 15 12 12 16 16 28 28 15 15 15 28 28 28 1 1 1 9 9 9 10 10 10 1 1 1 6 6 6 10 10 10 1 1 1 6 6 6 9 9 9 5 5 17 17 18 18 6 6 11 11 6 6 8 8 1 1 7 7 7 7 25 25 2 2 8 8 11 11 26 26 1 1 1 1 1 2 2 2 2 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 5 5 5 8 8 12 12 15 15 15 15 15 15 16 16 16 16 16 16 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 6 9 10 7 12 8 14 3 4 2 3 2 3 29 30 31 29 30 31 7 17 18 7 17 18 7 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 8 11 8 11 8 11 1 12 1 12 13 25 13 25 2 14 2 14 14 26 14 26 13 27 13 27 12 27 12 27 14.5688 135.3677 -104.2122 -8.483 171.7674 70.6609 -112.8501 9.7721 -171.1186 -178.8386 0.2404 2.6753 -178.2457 179.6413 60.1979 -60.8423 -1.8968 -121.3402 117.6195 -14.8911 -136.1939 103.7786 -130.8804 107.8168 -12.2107 100.0088 -21.294 -141.3216 -59.3457 61.2278 -179.0813 55.5333 176.1068 -64.2023 -175.6657 -55.0921 64.5987 -178.7398 -58.7961 61.5522 67.3776 -172.6787 -52.3303 -62.2853 57.6585 178.0068 10.5259 -170.9902 130.6421 -50.874 -108.4087 70.0752 -1.7205 178.04 179.5813 -0.6582 -178.0739 1.8048 0.2541 -179.8673 -3.3184 -179.8417 176.9476 0.4243 0.3705 -179.8764 -179.5083 0.2447 -176.3369 3.316 0.2036 179.8565 -0.6031 179.7531 179.6424 -0.0014 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00026 0.00090 0.00279 0.00310 0.00415 0.00429 0.00981 0.01327 0.01692 0.01708 0.01836 0.02118 0.02219 0.02283 0.02307 0.02992 0.03119 0.03499 0.04194 0.04307 0.04424 0.04481 0.04566 0.04608 0.05383 0.06030 0.06048 0.06828 0.07954 0.08150 0.08936 0.10635 0.11211 0.11285 0.11948 0.12015 0.12265 0.12565 0.13032 0.13769 0.14642 0.15120 0.15829 0.16366 0.16693 0.16941 0.18056 0.18690 0.18915 0.19023 0.19391 0.19912 0.20700 0.22069 0.23718 0.24033 0.27977 0.28514 0.29702 0.31115 0.32114 0.32742 0.33126 0.33322 0.33378 0.33383 0.33485 0.33544 0.33910 0.34144 0.34297 0.34390 0.34721 0.35303 0.35653 0.35942 0.36278 0.37353 0.39380 0.41202 0.44394 0.44718 0.46727 0.46963 0.50584 0.52193 0.79588 Angle between quadratic step and forces= 75.00 degrees. 1 2 0.00025900 0.00000019 0.00000016 0.00000009 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 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 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 2.82420 2.56174 2.63560 2.60756 2.30487 2.53221 2.75250 1.90756 2.93974 2.86795 2.87883 2.84732 2.06395 2.06857 2.63280 2.62308 2.62625 2.06482 2.06582 2.06667 2.06660 2.06527 2.06674 2.64703 2.04961 2.62934 2.63866 2.04801 2.04836 2.05843 2.06514 2.06533 1.88204 2.04400 2.12101 2.06677 2.09510 1.82790 1.86075 1.85681 1.98431 1.95517 1.96582 1.79976 1.94076 1.93938 1.97110 1.93273 1.88068 1.87896 2.30562 2.09832 1.99416 2.17871 2.11030 1.92832 1.93217 1.91593 1.89861 1.89530 1.89271 1.91980 1.92776 1.92914 1.89652 1.89251 1.89735 2.07811 2.10347 2.10160 2.10526 2.09676 2.07957 2.10268 2.09522 2.08528 2.09731 2.07056 2.11530 2.15314 1.92865 2.20128 1.88920 1.93651 1.93748 1.90078 1.90135 1.89791 0.25427 2.36261 -1.81885 -0.14806 2.99791 1.23327 -1.96961 0.17056 -2.98658 -3.12132 0.00420 0.04669 -3.11097 3.13533 1.05065 -1.06190 -0.03311 -2.11779 2.05285 -0.25990 -2.37703 1.81128 -2.28429 1.88176 -0.21312 1.74548 -0.37165 -2.46653 -1.03578 1.06863 -3.12556 0.96924 3.07364 -1.12054 -3.06594 -0.96154 1.12746 -3.11960 -1.02619 1.07429 1.17596 -3.01381 -0.91334 -1.08708 1.00633 3.10680 0.18371 -2.98434 2.28013 -0.88792 -1.89209 1.22304 -0.03003 3.10738 3.13429 -0.01149 -3.10798 0.03150 0.00443 -3.13928 -0.05792 -3.13883 3.08832 0.00741 0.00647 -3.13944 -3.13301 0.00427 -3.07766 0.05787 0.00355 3.13909 -0.01053 3.13728 3.13535 -0.00002 0.00003 -0.00002 0.00000 -0.00004 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -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 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00006 0.00005 -0.00033 -0.00040 0.00032 0.00038 0.00093 0.00099 -0.00124 -0.00117 -0.00124 -0.00127 -0.00128 0.00096 0.00093 0.00092 -0.00003 -0.00009 -0.00013 0.00004 -0.00002 -0.00006 -0.00010 -0.00017 -0.00021 -0.00010 -0.00010 -0.00011 -0.00015 -0.00016 -0.00017 -0.00002 -0.00002 -0.00004 -0.00000 0.00000 -0.00001 0.00007 0.00007 0.00007 -0.00009 -0.00009 -0.00009 0.00007 0.00004 0.00011 0.00008 0.00014 0.00012 -0.00007 -0.00006 -0.00005 -0.00004 0.00004 0.00005 0.00000 0.00002 -0.00000 0.00007 -0.00001 0.00006 0.00001 0.00005 -0.00001 0.00003 0.00002 0.00005 -0.00005 -0.00002 0.00002 -0.00001 -0.00002 -0.00005 0.00023 -0.00007 0.00003 -0.00017 0.00004 0.00002 -0.00002 0.00000 -0.00006 -0.00003 -0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00002 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00004 0.00000 -0.00004 0.00003 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00003 0.00006 -0.00001 -0.00001 0.00006 -0.00004 -0.00007 -0.00005 0.00007 0.00002 0.00005 0.00003 -0.00000 -0.00004 0.00004 -0.00009 0.00006 -0.00000 -0.00004 0.00004 0.00004 0.00002 -0.00006 -0.00001 -0.00004 -0.00002 0.00002 0.00003 0.00001 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00001 -0.00000 -0.00003 0.00004 0.00002 -0.00006 0.00004 -0.00001 0.00004 -0.00003 -0.00000 0.00001 -0.00001 0.00003 0.00005 -0.00008 -0.00001 0.00004 -0.00001 0.00000 -0.00003 -0.00000 -0.00002 0.00001 0.00000 0.00006 0.00005 -0.00033 -0.00040 0.00032 0.00038 0.00093 0.00099 -0.00124 -0.00117 -0.00124 -0.00127 -0.00128 0.00096 0.00093 0.00092 -0.00003 -0.00009 -0.00013 0.00004 -0.00002 -0.00006 -0.00010 -0.00017 -0.00021 -0.00010 -0.00010 -0.00011 -0.00015 -0.00016 -0.00017 -0.00002 -0.00002 -0.00004 -0.00000 0.00000 -0.00001 0.00007 0.00007 0.00007 -0.00009 -0.00009 -0.00009 0.00007 0.00004 0.00011 0.00008 0.00014 0.00012 -0.00007 -0.00006 -0.00005 -0.00004 0.00004 0.00005 0.00000 0.00002 -0.00000 0.00007 -0.00001 0.00006 0.00001 0.00005 -0.00001 0.00003 0.00002 0.00005 -0.00005 -0.00002 0.00002 -0.00001 -0.00002 -0.00005 2.82443 2.56167 2.63563 2.60740 2.30491 2.53223 2.75249 1.90757 2.93968 2.86792 2.87883 2.84733 2.06394 2.06857 2.63277 2.62310 2.62628 2.06481 2.06581 2.06667 2.06659 2.06526 2.06673 2.64698 2.04961 2.62930 2.63869 2.04801 2.04836 2.05842 2.06514 2.06533 1.88201 2.04406 2.12101 2.06676 2.09516 1.82785 1.86068 1.85676 1.98438 1.95520 1.96586 1.79979 1.94076 1.93934 1.97114 1.93264 1.88074 1.87896 2.30558 2.09837 1.99421 2.17873 2.11024 1.92831 1.93214 1.91592 1.89863 1.89533 1.89273 1.91978 1.92774 1.92912 1.89654 1.89253 1.89736 2.07811 2.10344 2.10164 2.10527 2.09670 2.07960 2.10266 2.09526 2.08525 2.09731 2.07057 2.11529 2.15317 1.92870 2.20120 1.88920 1.93655 1.93747 1.90078 1.90132 1.89791 0.25426 2.36262 -1.81884 -0.14800 2.99796 1.23294 -1.97000 0.17088 -2.98620 -3.12039 0.00519 0.04546 -3.11215 3.13409 1.04939 -1.06318 -0.03215 -2.11685 2.05376 -0.25993 -2.37712 1.81114 -2.28425 1.88174 -0.21318 1.74538 -0.37182 -2.46674 -1.03587 1.06853 -3.12567 0.96908 3.07349 -1.12072 -3.06596 -0.96156 1.12742 -3.11960 -1.02619 1.07428 1.17603 -3.01374 -0.91327 -1.08717 1.00625 3.10671 0.18378 -2.98430 2.28024 -0.88784 -1.89194 1.22316 -0.03010 3.10732 3.13424 -0.01153 -3.10794 0.03155 0.00444 -3.13925 -0.05792 -3.13876 3.08831 0.00747 0.00647 -3.13939 -3.13302 0.00430 -3.07764 0.05792 0.00350 3.13906 -0.01051 3.13727 3.13533 -0.00008 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000005 0.001441 0.000259 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.085133e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 10 11 11 12 13 13 14 16 16 16 5 8 12 15 15 15 16 28 6 9 10 7 17 18 8 11 12 19 20 21 22 23 24 13 25 14 14 26 27 29 30 31 1.4945 1.3556 1.3947 1.3799 1.2197 1.34 1.4566 1.0094 1.5556 1.5177 1.5234 1.5067 1.0922 1.0946 1.3932 1.3881 1.3897 1.0927 1.0932 1.0936 1.0936 1.0929 1.0937 1.4007 1.0846 1.3914 1.3963 1.0838 1.0839 1.0893 1.0928 1.0929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 12 15 15 16 1 1 1 6 6 9 5 5 5 7 7 17 6 6 8 1 1 7 5 5 5 19 19 20 5 5 5 22 22 23 7 7 13 2 2 8 11 11 14 12 12 13 2 2 3 4 4 4 29 29 30 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 8 15 16 28 28 6 9 10 9 10 10 7 17 18 17 18 18 8 11 11 7 12 12 19 20 21 20 21 21 22 23 24 23 24 24 13 25 25 8 14 14 14 26 26 13 27 27 3 4 4 29 30 31 30 31 31 107.8332 117.1124 121.525 118.4171 120.0406 104.7309 106.6129 106.3875 113.6924 112.0232 112.633 103.1186 111.1972 111.1182 112.9358 110.7373 107.7551 107.6563 132.1021 120.2251 114.2572 124.8309 120.9114 110.4845 110.7054 109.7748 108.7823 108.5926 108.4445 109.9963 110.4525 110.5314 108.6628 108.4326 108.7102 119.067 120.5201 120.4128 120.6224 120.1355 119.1504 120.4746 120.0473 119.4777 120.1669 118.6343 121.1979 123.3656 110.5037 126.124 108.2434 110.9539 111.0097 108.9067 108.9392 108.7423 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 5 5 15 15 12 12 16 16 28 28 15 15 15 28 28 28 1 1 1 9 9 9 10 10 10 1 1 1 6 6 6 10 10 10 1 1 1 6 6 6 9 9 9 5 5 17 17 18 18 6 6 11 11 6 6 8 8 1 1 7 7 7 7 25 25 2 2 8 8 11 11 26 1 1 1 1 1 2 2 2 2 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 5 5 5 8 8 12 12 15 15 15 15 15 15 16 16 16 16 16 16 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 6 9 10 7 12 8 14 3 4 2 3 2 3 29 30 31 29 30 31 7 17 18 7 17 18 7 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 8 11 8 11 8 11 1 12 1 12 13 25 13 25 2 14 2 14 14 26 14 26 13 27 13 27 12 27 12 14.5688 135.3677 -104.2122 -8.483 171.7674 70.6609 -112.8501 9.7721 -171.1186 -178.8386 0.2404 2.6753 -178.2457 179.6413 60.1979 -60.8423 -1.8968 -121.3402 117.6195 -14.8911 -136.1939 103.7786 -130.8804 107.8168 -12.2107 100.0088 -21.294 -141.3216 -59.3457 61.2278 -179.0813 55.5333 176.1068 -64.2023 -175.6657 -55.0921 64.5987 -178.7398 -58.7961 61.5522 67.3776 -172.6787 -52.3303 -62.2853 57.6585 178.0068 10.5259 -170.9902 130.6421 -50.874 -108.4087 70.0752 -1.7205 178.04 179.5813 -0.6582 -178.0739 1.8048 0.2541 -179.8673 -3.3184 -179.8417 176.9476 0.4243 0.3705 -179.8764 -179.5083 0.2447 -176.3369 3.316 0.2036 179.8565 -0.6031 179.7531 179.6424 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 458 A 442 A 442 696 458 59 59 1130.6820584055 31 31 31 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 -0.0274584625 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.876554 0.000000 3.237290 2.289736 0.000000 4.064430 2.234921 2.282591 0.000000 1.494505 4.324381 4.561658 5.522289 0.000000 2.415765 4.748031 4.996417 6.327865 1.555641 0.000000 2.308810 3.696448 4.248214 5.575127 2.398805 1.506736 0.000000 1.355614 2.418929 3.138238 4.211677 2.304805 2.341949 1.393220 0.000000 2.415319 5.207334 4.828692 5.915288 1.517655 2.573063 3.611289 3.455969 0.000000 2.416403 4.903240 5.641184 6.106640 1.523410 2.553060 3.311106 3.193832 2.530514 0.000000 3.598237 4.199446 4.882619 6.263482 3.771577 2.646028 1.388075 2.411401 4.954344 4.548632 0.000000 2.433345 1.394699 2.702304 3.517064 3.651667 3.671492 2.421113 1.389749 4.721449 4.380322 2.805949 0.000000 4.121375 3.690653 4.608422 5.811796 4.714407 3.868281 2.403766 2.770030 5.908898 5.444424 1.400747 2.416254 0.000000 3.673522 2.414467 3.604744 4.518138 4.667596 4.265118 2.783299 2.398159 5.812069 5.377170 2.428103 1.391387 1.396321 0.000000 3.161056 1.379864 1.219686 1.339986 4.635229 5.220715 4.373885 3.070316 5.134217 5.429469 5.013970 2.367137 4.608197 3.393261 0.000000 5.033631 3.619726 2.832260 1.456563 6.399115 7.290561 6.682895 5.355551 6.480387 7.075839 7.429031 4.794519 7.031009 5.779181 2.440940 0.000000 3.268341 5.545206 6.031966 7.228827 2.200364 1.092195 2.178477 3.171667 3.223339 2.590573 2.993629 4.436845 4.306956 4.888624 6.161796 8.254367 0.000000 3.043684 5.345963 5.149167 6.769518 2.201208 1.094640 2.153252 3.006147 2.598652 3.412561 3.061133 4.266977 4.304770 4.787351 5.609732 7.585255 1.766436 0.000000 2.649586 5.156712 4.340490 5.765416 2.158195 2.793365 3.634976 3.486577 1.092654 3.475137 4.877009 4.646653 5.766228 5.668585 4.890969 6.206955 3.643351 2.471838 0.000000 2.668807 5.265286 4.879166 5.613831 2.161367 3.518345 4.391247 3.936578 1.093186 2.753051 5.769459 5.061266 6.590411 6.293121 5.062610 6.053461 4.136215 3.667740 1.777112 0.000000 3.378819 6.227117 5.884431 7.004777 2.149975 2.850670 4.173819 4.302776 1.093636 2.813359 5.443573 5.637677 6.552999 6.632991 6.215766 7.556807 3.196216 2.723443 1.775369 1.774149 0.000000 3.381706 5.969015 6.599549 7.169783 2.157808 2.854755 3.928645 4.099235 2.799412 1.093596 5.088350 5.355207 6.143895 6.257299 6.473662 8.087621 2.554055 3.560474 3.808313 3.112773 2.639995 0.000000 2.645319 4.926091 5.655581 5.780074 2.163041 3.500147 4.128853 3.680286 2.769989 1.092894 5.403959 4.709600 6.148862 5.859567 5.327379 6.656831 3.667173 4.284611 3.753347 2.541872 3.167043 1.776313 0.000000 2.669872 4.649521 5.792661 6.128739 2.164620 2.743205 3.103227 3.042746 3.476201 1.093674 4.139414 4.055895 4.925499 4.894100 5.433847 7.261667 2.617812 3.779446 4.301809 3.753811 3.808576 1.774380 1.776903 0.000000 4.460581 5.283966 5.868785 7.337052 4.336988 2.954963 2.152264 3.397423 5.445860 5.052052 1.084605 3.890549 2.162554 3.411607 6.075132 8.476585 3.009513 3.191341 5.372660 6.363662 5.748638 5.391840 6.014411 4.653069 0.000000 5.204915 4.559132 5.462655 6.644811 5.748948 4.785135 3.388380 3.853749 6.937245 6.437881 2.157980 3.393780 1.083762 2.147923 5.475562 7.851855 5.109503 5.146772 6.762360 7.653258 7.532818 7.082367 7.175305 5.858042 2.492464 0.000000 4.559013 2.624173 3.887505 4.504936 5.670614 5.345133 3.867141 3.374061 6.778862 6.326291 3.416874 2.134570 2.166253 1.083944 3.553106 5.745438 5.962946 5.850100 6.603209 7.181648 7.645448 7.246958 6.719162 5.802421 4.316727 2.491154 0.000000 4.358873 2.339487 3.155301 1.009439 5.800957 6.649412 5.860735 4.484918 6.346996 6.150703 6.517760 3.722351 6.009644 4.678396 2.025322 2.147710 7.454784 7.224983 6.349662 6.002749 7.413393 7.232976 5.757075 6.048863 7.600584 6.816322 4.589790 0.000000 5.808449 4.301293 3.880766 2.073999 7.161267 8.146366 7.550036 6.185126 7.258881 7.671988 8.305280 5.586732 7.865306 6.562332 3.313484 1.089273 9.063944 8.511929 7.084027 6.725809 8.320757 8.688627 7.139026 7.825301 9.369787 8.670331 6.450089 2.308716 0.000000 5.623932 4.012932 2.871206 2.110528 6.999718 7.726170 7.019701 5.768010 7.064618 7.823181 7.626976 5.089161 7.122987 5.887203 2.771256 1.092825 8.734265 7.922600 6.646583 6.746153 8.139137 8.829504 7.506484 7.991564 8.651583 7.852859 5.742296 2.875428 1.775449 0.000000 4.774963 4.027648 2.877298 2.111290 6.002470 6.998428 6.603980 5.322823 5.850201 6.733297 7.496126 5.037123 7.293967 6.151870 2.776268 1.092926 7.980011 7.207271 5.547079 5.341354 6.892601 7.677925 6.271373 7.079006 8.504260 8.188217 6.291691 2.858549 1.775890 1.776595 0.000000 C12H15NO3 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 0 206.1332999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;4;1;2;3;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5765,-.9794,.2;1.632,.7578,.8158;2.1312,-.0067,-1.284;3.4485,-.5081,.5115;-1.9595,-1.5248,.0466;-2.7939,-.3359,-.5104;-1.902,.8532,-.2638;-.6514,.3716,.1169;-1.8591,-2.6998,-.9087;-2.415,-1.9392,1.4399;-2.1192,2.2193,-.3792;.4009,1.2422,.374;-1.0639,3.101,-.1131;.1912,2.6125,.2555;2.3954,.0566,-.0949;4.4291,-1.2862,-.2331;-3.7577,-.2577,-.0025;-2.9895,-.4584,-1.5805;-1.4575,-2.3763,-1.872;-1.208,-3.4765,-.4989;-2.8512,-3.1303,-1.0713;-3.419,-2.3702,1.3924;-1.734,-2.6845,1.8585;-2.4415,-1.0738,2.1081;-3.0915,2.5995,-.6732;-1.2164,4.1708,-.1964;1.0171,3.2841,.4602;3.5403,-.4031,1.5113;5.1887,-1.6354,.4652;4.909,-.6766,-1.0027;3.962,-2.1512,-.7108; 0.7351359 0.4155513 0.2992766 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= 442 RedAO= T EigKep= 1.08D-06 NBF= 442 NBsUse= 441 1.00D-06 EigRej= 4.01D-07 NBFU= 441 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= 458 458 458 458 458 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -747.013861021084 -747.013861021016 0.000000000069 -747.013861021 2 7.438923313646e+02 -4.005615911693e+03 1.384052880834e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1887008422 LenY= 1886798200 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= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) 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. 9589 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1887436800 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= 840000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.35D-14 1.04D-09 XBig12= 1.67D+02 6.72D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.35D-14 1.04D-09 XBig12= 2.71D+01 1.29D+00. 93 vectors produced by pass 2 Test12= 2.35D-14 1.04D-09 XBig12= 1.86D-01 3.61D-02. 93 vectors produced by pass 3 Test12= 2.35D-14 1.04D-09 XBig12= 5.45D-04 2.67D-03. 93 vectors produced by pass 4 Test12= 2.35D-14 1.04D-09 XBig12= 1.23D-06 1.15D-04. 82 vectors produced by pass 5 Test12= 2.35D-14 1.04D-09 XBig12= 1.96D-09 3.04D-06. 29 vectors produced by pass 6 Test12= 2.35D-14 1.04D-09 XBig12= 2.86D-12 2.08D-07. 3 vectors produced by pass 7 Test12= 2.35D-14 1.04D-09 XBig12= 4.41D-15 9.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 579 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.522 -4.480 237.851 17.400 -1.125 164.453 248.642 -5.585 251.822 25.203 -2.159 186.073 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT34011.900S 2023-03-23T16:04:11.000 -19.17749 -19.15213 -19.10852 -14.34604 -10.32929 -10.24038 -10.23720 -10.23206 -10.19921 -10.18185 -10.17871 -10.17686 -10.17627 -10.17329 -10.15719 -10.15711 -1.12183 -1.07144 -1.03158 -0.93872 -0.86100 -0.81437 -0.77300 -0.75297 -0.71183 -0.69366 -0.68908 -0.63409 -0.61161 -0.59056 -0.57340 -0.56625 -0.50949 -0.49938 -0.48917 -0.47785 -0.47145 -0.46730 -0.45328 -0.43893 -0.43320 -0.41965 -0.41349 -0.41001 -0.40054 -0.39643 -0.38475 -0.37912 -0.37169 -0.36732 -0.35725 -0.35163 -0.33222 -0.32230 -0.32148 -0.30047 -0.27111 -0.25178 -0.22302 -0.01803 -0.00241 0.00339 0.01548 0.01861 0.02921 0.03097 0.03578 0.03770 0.04185 0.04213 0.05271 0.05701 0.06009 0.06226 0.06830 0.07172 0.07655 0.08146 0.09019 0.09207 0.09644 0.09820 0.10183 0.10608 0.11625 0.12073 0.12146 0.12857 0.13218 0.13657 0.14123 0.14565 0.14876 0.15164 0.15796 0.16459 0.16935 0.17284 0.17502 0.17848 0.18326 0.18590 0.18635 0.19394 0.20011 0.20206 0.20352 0.21145 0.21411 0.21622 0.21770 0.22015 0.22244 0.22685 0.23135 0.23774 0.24033 0.24513 0.24590 0.25212 0.25388 0.25715 0.26017 0.26402 0.26827 0.27387 0.27740 0.28085 0.28537 0.28879 0.29514 0.29733 0.30093 0.31248 0.31533 0.32065 0.33145 0.33426 0.33835 0.35182 0.35310 0.35839 0.36698 0.36753 0.37890 0.38327 0.38794 0.39663 0.40513 0.41537 0.42748 0.43125 0.43785 0.44772 0.45251 0.46430 0.47125 0.48502 0.49867 0.50408 0.51657 0.52426 0.53822 0.54310 0.54348 0.55335 0.56370 0.56553 0.57274 0.58110 0.58405 0.60798 0.61293 0.61441 0.62431 0.62982 0.63607 0.64069 0.64900 0.65673 0.66146 0.66517 0.67035 0.67365 0.67810 0.68432 0.69059 0.69785 0.70129 0.70900 0.72562 0.72974 0.73695 0.73968 0.74614 0.75606 0.77167 0.77369 0.79327 0.79719 0.81096 0.81744 0.82434 0.83348 0.83987 0.86034 0.86659 0.88014 0.88733 0.90791 0.91506 0.92257 0.92963 0.94674 0.94935 0.99053 0.99865 1.00960 1.02555 1.03130 1.04470 1.05472 1.06158 1.08245 1.08870 1.11694 1.12033 1.14420 1.15608 1.16061 1.18051 1.18608 1.21431 1.22004 1.23458 1.24332 1.27114 1.28536 1.30903 1.32730 1.33515 1.33827 1.36593 1.37347 1.39675 1.41298 1.44785 1.45176 1.45733 1.46476 1.46729 1.47447 1.47840 1.49832 1.50347 1.51393 1.52271 1.53640 1.54047 1.55494 1.56103 1.56602 1.58258 1.59581 1.60417 1.61861 1.62863 1.63424 1.64346 1.65623 1.66120 1.66612 1.67066 1.68062 1.70292 1.71590 1.72675 1.74024 1.74959 1.76180 1.77062 1.77862 1.78445 1.78781 1.79461 1.81070 1.82355 1.84016 1.84477 1.86866 1.88171 1.89988 1.90668 1.91717 1.93345 1.94449 1.95923 1.96337 1.97802 1.98361 2.00167 2.00971 2.03349 2.04103 2.06287 2.06664 2.07745 2.09584 2.12655 2.13244 2.16031 2.17302 2.19718 2.20924 2.22936 2.23752 2.26832 2.29052 2.31112 2.32725 2.33298 2.37161 2.38843 2.39897 2.42806 2.43396 2.48777 2.49212 2.49739 2.51010 2.51529 2.52837 2.53209 2.53728 2.56252 2.57436 2.58121 2.59152 2.59934 2.60833 2.62811 2.64935 2.65517 2.66801 2.68136 2.69965 2.70734 2.71893 2.73011 2.74367 2.75108 2.76811 2.77619 2.78276 2.78491 2.80269 2.82015 2.84403 2.85483 2.85781 2.87507 2.91078 2.91287 2.93154 2.94477 2.97733 2.99618 3.00526 3.02825 3.03167 3.06527 3.07378 3.09456 3.11111 3.11883 3.12421 3.17455 3.18706 3.21573 3.23838 3.26454 3.30481 3.34741 3.37233 3.39833 3.41220 3.41847 3.46652 3.53635 3.59614 3.59845 3.64380 3.67459 3.69627 3.75586 3.76105 3.78979 3.80462 3.81061 3.83705 3.85307 3.87178 3.87502 3.94709 4.03223 4.05395 4.08823 4.12659 4.20199 4.25251 4.32014 4.32962 4.36238 4.82323 4.85405 4.90164 5.08307 5.12043 5.14654 5.21367 5.43008 5.44131 5.73046 5.80373 5.94507 23.57495 23.77441 23.84933 23.91798 23.92787 23.94660 23.96378 23.97994 23.99183 24.06653 24.09777 24.19005 35.61237 49.93210 50.01247 50.02095 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 O O O N 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 -0.060542 -0.131908 -0.403737 -0.368603 0.399497 -0.760892 1.525349 -0.668618 -0.549355 -0.473412 -0.680948 -0.431212 -0.117498 0.179343 0.109540 -0.276682 0.189058 0.192839 0.173391 0.167255 0.165272 0.164377 0.170620 0.163312 0.155605 0.159894 0.156144 0.334528 0.164800 0.173709 0.178875 -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 O O O N C C C C C C C C C C C C -0.060542 -0.131908 -0.403737 -0.034076 0.399497 -0.378996 1.525349 -0.668618 -0.043437 0.024897 -0.525342 -0.431212 0.042396 0.335487 0.109540 0.240701 0.00000 -4.21074681e-01 -7.43600626e-01 1.04042855e+00 2.33521544e+02 -4.47994821e+00 2.37850534e+02 1.73999064e+01 -1.12494258e+00 1.64453165e+02 -14.4508 -3.0150 0.0004 0.0008 0.0009 12.5469 30.4692 40.5397 60.6332 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.1913 40.3443 60.5184 66.2922 74.9649 133.4864 141.1258 218.8257 225.3064 250.4853 255.4683 292.4990 301.0230 325.3347 347.9080 364.4152 398.2194 417.9189 461.1981 502.7736 533.4959 549.4153 561.2612 601.0732 638.7403 706.0297 742.4035 756.1065 770.4119 771.9085 796.3664 852.4083 877.8668 906.1348 925.9652 936.4602 960.2514 971.9344 984.8420 1018.3901 1032.1628 1071.1059 1109.7895 1126.8580 1151.5901 1156.4199 1175.3578 1198.5642 1215.6490 1238.4514 1259.5710 1269.0281 1281.8940 1287.1971 1316.0279 1362.8617 1404.5986 1415.7549 1460.0202 1469.5054 1474.0942 1474.6920 1478.3976 1484.8958 1488.8145 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AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;4;1;2;3;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5212,1.0555,.0896;-1.5587,-.8005,.7993;-2.0289,-.2897,-1.3826;-3.4599,.2661,.3066;1.8591,1.7024,-.0695;2.8134,.5428,-.4751;2.0143,-.6903,-.1417;.7124,-.2854,.1451;1.7021,2.766,-1.1407;2.2176,2.2882,1.2903;2.3498,-2.0369,-.1119;-.2735,-1.2157,.4514;1.3614,-2.9777,.2044;.055,-2.5675,.4783;-2.338,-.2603,-.2032;-4.469,.8796,-.546;3.7574,.5988,.0713;3.0441,.5777,-1.5446;1.3711,2.3167,-2.0801;.9712,3.5188,-.8338;2.6609,3.2639,-1.311;3.1831,2.7988,1.2347;1.4592,3.0081,1.608;2.2875,1.4973,2.0423;3.3623,-2.3573,-.3323;1.6063,-4.033,.2342;-.7198,-3.2857,.7205;-3.5858,.2509,1.308;-5.2847,1.227,.0869;-4.8625,.1586,-1.2668;-4.0557,1.7317,-1.0915; Gaussian 16 23-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C12H15NO3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.1332999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;4;1;2;3;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5212,1.0555,.0896;-1.5587,-.8005,.7993;-2.0289,-.2897,-1.3826;-3.4599,.2661,.3066;1.8591,1.7024,-.0695;2.8134,.5428,-.4751;2.0143,-.6903,-.1417;.7124,-.2854,.1451;1.7021,2.766,-1.1407;2.2176,2.2882,1.2903;2.3498,-2.0369,-.1119;-.2735,-1.2157,.4514;1.3614,-2.9777,.2044;.055,-2.5675,.4783;-2.338,-.2603,-.2032;-4.469,.8796,-.546;3.7574,.5988,.0713;3.0441,.5777,-1.5446;1.3711,2.3167,-2.0801;.9712,3.5188,-.8338;2.6609,3.2639,-1.311;3.1831,2.7988,1.2347;1.4592,3.0081,1.608;2.2875,1.4973,2.0423;3.3623,-2.3573,-.3323;1.6063,-4.033,.2342;-.7198,-3.2857,.7205;-3.5858,.2509,1.308;-5.2847,1.227,.0869;-4.8625,.1586,-1.2668;-4.0557,1.7317,-1.0915; oldchk=/home/valentin/Almacen/Insecticides/Carbofuran/gaussian/octanol/CONF3/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Carbofuran/ CONF3 octanol 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 16 16 16 14 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 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 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 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 458 A 442 A 442 696 458 59 59 1130.6820584055 31 31 31 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 -0.0274584625 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.876554 0.000000 3.237290 2.289736 0.000000 4.064430 2.234921 2.282591 0.000000 1.494505 4.324381 4.561658 5.522289 0.000000 2.415765 4.748031 4.996417 6.327865 1.555641 0.000000 2.308810 3.696448 4.248214 5.575127 2.398805 1.506736 0.000000 1.355614 2.418929 3.138238 4.211677 2.304805 2.341949 1.393220 0.000000 2.415319 5.207334 4.828692 5.915288 1.517655 2.573063 3.611289 3.455969 0.000000 2.416403 4.903240 5.641184 6.106640 1.523410 2.553060 3.311106 3.193832 2.530514 0.000000 3.598237 4.199446 4.882619 6.263482 3.771577 2.646028 1.388075 2.411401 4.954344 4.548632 0.000000 2.433345 1.394699 2.702304 3.517064 3.651667 3.671492 2.421113 1.389749 4.721449 4.380322 2.805949 0.000000 4.121375 3.690653 4.608422 5.811796 4.714407 3.868281 2.403766 2.770030 5.908898 5.444424 1.400747 2.416254 0.000000 3.673522 2.414467 3.604744 4.518138 4.667596 4.265118 2.783299 2.398159 5.812069 5.377170 2.428103 1.391387 1.396321 0.000000 3.161056 1.379864 1.219686 1.339986 4.635229 5.220715 4.373885 3.070316 5.134217 5.429469 5.013970 2.367137 4.608197 3.393261 0.000000 5.033631 3.619726 2.832260 1.456563 6.399115 7.290561 6.682895 5.355551 6.480387 7.075839 7.429031 4.794519 7.031009 5.779181 2.440940 0.000000 3.268341 5.545206 6.031966 7.228827 2.200364 1.092195 2.178477 3.171667 3.223339 2.590573 2.993629 4.436845 4.306956 4.888624 6.161796 8.254367 0.000000 3.043684 5.345963 5.149167 6.769518 2.201208 1.094640 2.153252 3.006147 2.598652 3.412561 3.061133 4.266977 4.304770 4.787351 5.609732 7.585255 1.766436 0.000000 2.649586 5.156712 4.340490 5.765416 2.158195 2.793365 3.634976 3.486577 1.092654 3.475137 4.877009 4.646653 5.766228 5.668585 4.890969 6.206955 3.643351 2.471838 0.000000 2.668807 5.265286 4.879166 5.613831 2.161367 3.518345 4.391247 3.936578 1.093186 2.753051 5.769459 5.061266 6.590411 6.293121 5.062610 6.053461 4.136215 3.667740 1.777112 0.000000 3.378819 6.227117 5.884431 7.004777 2.149975 2.850670 4.173819 4.302776 1.093636 2.813359 5.443573 5.637677 6.552999 6.632991 6.215766 7.556807 3.196216 2.723443 1.775369 1.774149 0.000000 3.381706 5.969015 6.599549 7.169783 2.157808 2.854755 3.928645 4.099235 2.799412 1.093596 5.088350 5.355207 6.143895 6.257299 6.473662 8.087621 2.554055 3.560474 3.808313 3.112773 2.639995 0.000000 2.645319 4.926091 5.655581 5.780074 2.163041 3.500147 4.128853 3.680286 2.769989 1.092894 5.403959 4.709600 6.148862 5.859567 5.327379 6.656831 3.667173 4.284611 3.753347 2.541872 3.167043 1.776313 0.000000 2.669872 4.649521 5.792661 6.128739 2.164620 2.743205 3.103227 3.042746 3.476201 1.093674 4.139414 4.055895 4.925499 4.894100 5.433847 7.261667 2.617812 3.779446 4.301809 3.753811 3.808576 1.774380 1.776903 0.000000 4.460581 5.283966 5.868785 7.337052 4.336988 2.954963 2.152264 3.397423 5.445860 5.052052 1.084605 3.890549 2.162554 3.411607 6.075132 8.476585 3.009513 3.191341 5.372660 6.363662 5.748638 5.391840 6.014411 4.653069 0.000000 5.204915 4.559132 5.462655 6.644811 5.748948 4.785135 3.388380 3.853749 6.937245 6.437881 2.157980 3.393780 1.083762 2.147923 5.475562 7.851855 5.109503 5.146772 6.762360 7.653258 7.532818 7.082367 7.175305 5.858042 2.492464 0.000000 4.559013 2.624173 3.887505 4.504936 5.670614 5.345133 3.867141 3.374061 6.778862 6.326291 3.416874 2.134570 2.166253 1.083944 3.553106 5.745438 5.962946 5.850100 6.603209 7.181648 7.645448 7.246958 6.719162 5.802421 4.316727 2.491154 0.000000 4.358873 2.339487 3.155301 1.009439 5.800957 6.649412 5.860735 4.484918 6.346996 6.150703 6.517760 3.722351 6.009644 4.678396 2.025322 2.147710 7.454784 7.224983 6.349662 6.002749 7.413393 7.232976 5.757075 6.048863 7.600584 6.816322 4.589790 0.000000 5.808449 4.301293 3.880766 2.073999 7.161267 8.146366 7.550036 6.185126 7.258881 7.671988 8.305280 5.586732 7.865306 6.562332 3.313484 1.089273 9.063944 8.511929 7.084027 6.725809 8.320757 8.688627 7.139026 7.825301 9.369787 8.670331 6.450089 2.308716 0.000000 5.623932 4.012932 2.871206 2.110528 6.999718 7.726170 7.019701 5.768010 7.064618 7.823181 7.626976 5.089161 7.122987 5.887203 2.771256 1.092825 8.734265 7.922600 6.646583 6.746153 8.139137 8.829504 7.506484 7.991564 8.651583 7.852859 5.742296 2.875428 1.775449 0.000000 4.774963 4.027648 2.877298 2.111290 6.002470 6.998428 6.603980 5.322823 5.850201 6.733297 7.496126 5.037123 7.293967 6.151870 2.776268 1.092926 7.980011 7.207271 5.547079 5.341354 6.892601 7.677925 6.271373 7.079006 8.504260 8.188217 6.291691 2.858549 1.775890 1.776595 0.000000 C12H15NO3 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 0 206.1332999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;4;1;2;3;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5765,-.9794,.2;1.632,.7578,.8158;2.1312,-.0067,-1.284;3.4485,-.5081,.5115;-1.9595,-1.5248,.0466;-2.7939,-.3359,-.5104;-1.902,.8532,-.2638;-.6514,.3716,.1169;-1.8591,-2.6998,-.9087;-2.415,-1.9392,1.4399;-2.1192,2.2193,-.3792;.4009,1.2422,.374;-1.0639,3.101,-.1131;.1912,2.6125,.2555;2.3954,.0566,-.0949;4.4291,-1.2862,-.2331;-3.7577,-.2577,-.0025;-2.9895,-.4584,-1.5805;-1.4575,-2.3763,-1.872;-1.208,-3.4765,-.4989;-2.8512,-3.1303,-1.0713;-3.419,-2.3702,1.3924;-1.734,-2.6845,1.8585;-2.4415,-1.0738,2.1081;-3.0915,2.5995,-.6732;-1.2164,4.1708,-.1964;1.0171,3.2841,.4602;3.5403,-.4031,1.5113;5.1887,-1.6354,.4652;4.909,-.6766,-1.0027;3.962,-2.1512,-.7108; 0.7351359 0.4155513 0.2992766 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= 442 RedAO= T EigKep= 1.08D-06 NBF= 442 NBsUse= 441 1.00D-06 EigRej= 4.01D-07 NBFU= 441 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= 458 458 458 458 458 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -747.013861021030 -747.013861021 1 7.438923314206e+02 -4.005615911853e+03 1.384052880938e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1887008422 LenY= 1886798200 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. PT349.400S 2023-03-23T16:04:58.000 -19.17749 -19.15213 -19.10852 -14.34604 -10.32929 -10.24038 -10.23720 -10.23206 -10.19921 -10.18185 -10.17871 -10.17686 -10.17627 -10.17329 -10.15719 -10.15711 -1.12183 -1.07144 -1.03158 -0.93872 -0.86100 -0.81437 -0.77300 -0.75297 -0.71183 -0.69366 -0.68908 -0.63409 -0.61161 -0.59056 -0.57340 -0.56625 -0.50949 -0.49938 -0.48917 -0.47785 -0.47145 -0.46730 -0.45328 -0.43893 -0.43320 -0.41965 -0.41349 -0.41001 -0.40054 -0.39643 -0.38475 -0.37912 -0.37169 -0.36732 -0.35725 -0.35163 -0.33222 -0.32230 -0.32148 -0.30047 -0.27111 -0.25178 -0.22302 -0.01803 -0.00241 0.00339 0.01548 0.01861 0.02921 0.03097 0.03578 0.03770 0.04185 0.04213 0.05271 0.05701 0.06009 0.06226 0.06830 0.07172 0.07655 0.08146 0.09019 0.09207 0.09644 0.09820 0.10183 0.10608 0.11625 0.12073 0.12146 0.12857 0.13218 0.13657 0.14123 0.14565 0.14876 0.15164 0.15796 0.16459 0.16935 0.17284 0.17502 0.17848 0.18326 0.18590 0.18635 0.19394 0.20011 0.20206 0.20352 0.21145 0.21411 0.21622 0.21770 0.22015 0.22244 0.22685 0.23135 0.23774 0.24033 0.24513 0.24590 0.25212 0.25388 0.25715 0.26017 0.26402 0.26827 0.27387 0.27740 0.28085 0.28537 0.28879 0.29514 0.29733 0.30093 0.31248 0.31533 0.32065 0.33145 0.33426 0.33835 0.35182 0.35310 0.35839 0.36698 0.36753 0.37890 0.38327 0.38794 0.39663 0.40513 0.41537 0.42748 0.43125 0.43785 0.44772 0.45251 0.46430 0.47125 0.48502 0.49867 0.50408 0.51657 0.52426 0.53822 0.54310 0.54348 0.55335 0.56370 0.56553 0.57274 0.58110 0.58405 0.60798 0.61293 0.61441 0.62431 0.62982 0.63607 0.64069 0.64900 0.65673 0.66146 0.66517 0.67035 0.67365 0.67810 0.68432 0.69059 0.69785 0.70129 0.70900 0.72562 0.72974 0.73695 0.73968 0.74614 0.75606 0.77167 0.77369 0.79327 0.79719 0.81096 0.81744 0.82434 0.83348 0.83987 0.86034 0.86659 0.88014 0.88733 0.90791 0.91506 0.92257 0.92963 0.94674 0.94935 0.99053 0.99865 1.00960 1.02555 1.03130 1.04470 1.05472 1.06158 1.08245 1.08870 1.11694 1.12033 1.14420 1.15608 1.16061 1.18051 1.18608 1.21431 1.22004 1.23458 1.24332 1.27114 1.28536 1.30903 1.32730 1.33515 1.33827 1.36593 1.37347 1.39675 1.41298 1.44785 1.45176 1.45733 1.46476 1.46729 1.47447 1.47840 1.49832 1.50347 1.51393 1.52271 1.53640 1.54047 1.55494 1.56103 1.56602 1.58258 1.59581 1.60417 1.61861 1.62863 1.63424 1.64346 1.65623 1.66120 1.66612 1.67066 1.68062 1.70292 1.71590 1.72675 1.74024 1.74959 1.76180 1.77062 1.77862 1.78445 1.78781 1.79461 1.81070 1.82355 1.84016 1.84477 1.86866 1.88171 1.89988 1.90668 1.91717 1.93345 1.94449 1.95923 1.96337 1.97802 1.98361 2.00167 2.00971 2.03349 2.04103 2.06287 2.06664 2.07745 2.09584 2.12655 2.13244 2.16031 2.17302 2.19718 2.20924 2.22936 2.23752 2.26832 2.29052 2.31112 2.32725 2.33298 2.37161 2.38843 2.39897 2.42806 2.43396 2.48777 2.49212 2.49739 2.51010 2.51529 2.52837 2.53209 2.53728 2.56252 2.57436 2.58121 2.59152 2.59934 2.60833 2.62811 2.64935 2.65517 2.66801 2.68136 2.69965 2.70734 2.71893 2.73011 2.74367 2.75108 2.76811 2.77619 2.78276 2.78491 2.80269 2.82015 2.84403 2.85483 2.85781 2.87507 2.91078 2.91287 2.93154 2.94477 2.97733 2.99618 3.00526 3.02825 3.03167 3.06527 3.07378 3.09456 3.11111 3.11883 3.12421 3.17455 3.18706 3.21573 3.23838 3.26454 3.30481 3.34741 3.37233 3.39833 3.41220 3.41847 3.46652 3.53635 3.59614 3.59845 3.64380 3.67459 3.69627 3.75586 3.76105 3.78979 3.80462 3.81061 3.83705 3.85307 3.87178 3.87502 3.94709 4.03223 4.05395 4.08823 4.12659 4.20199 4.25251 4.32014 4.32962 4.36238 4.82323 4.85405 4.90164 5.08307 5.12043 5.14654 5.21367 5.43008 5.44131 5.73046 5.80373 5.94507 23.57495 23.77441 23.84933 23.91798 23.92787 23.94660 23.96378 23.97994 23.99183 24.06653 24.09777 24.19005 35.61237 49.93210 50.01247 50.02095 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 O O O N 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 -0.060542 -0.131908 -0.403737 -0.368603 0.399497 -0.760892 1.525349 -0.668618 -0.549355 -0.473412 -0.680948 -0.431212 -0.117498 0.179343 0.109540 -0.276682 0.189058 0.192839 0.173391 0.167255 0.165272 0.164377 0.170620 0.163312 0.155605 0.159894 0.156144 0.334528 0.164800 0.173709 0.178875 0.00000 -1.0703 -1.8900 2.6445 3.4222 -65.6648 -86.3311 -99.8264 -2.1861 10.6665 -0.9217 18.2760 -2.3903 -15.8857 -2.1861 10.6665 -0.9217 79.3080 3.9120 11.8548 3.3165 -36.9589 20.5448 5.0680 -12.9605 -1.2866 0.3328 -2512.5504 -1607.6277 -410.5453 -111.2385 96.5513 -2.2433 -4.8698 40.8314 0.9765 -724.8037 -560.2780 -377.9045 -21.6234 14.3976 0.5963 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS27 VALENTIN 2023-03-23T00:00:00.000 0 Wavefunction Carbofuran/CONF3 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-747.013861 RMSD=3.876e-09 Dipole=0.3119663,0.874931,0.9746332 Quadrupole=14.3916473,-2.0386226,-12.3530247,-0.9814614,-6.7615352,-1.0100874 PG=C01 [X(C12H15N1O3)] 0 0.5212201997 1.0555437584 0.0895749325 0 -1.5587079145 -0.8004541289 0.7993159438 0 -2.0288660087 -0.2896940862 -1.3826477719 0 -3.4598969522 0.2661077514 0.3065695604 0 1.8590607094 1.7023965188 -0.0695125719 0 2.8134039036 0.5427707312 -0.4751178258 0 2.014259887 -0.6902944134 -0.1416916123 0 0.7123953252 -0.2853730863 0.1450980474 0 1.7021395716 2.7660080699 -1.1406716045 0 2.2176420892 2.2882198164 1.2902695573 0 2.3497790034 -2.036879969 -0.1119089722 0 -0.273526892 -1.2157184512 0.451394316 0 1.3613610168 -2.9776563503 0.2044154502 0 0.05504802 -2.5674842424 0.4783068225 0 -2.3380032369 -0.2602919381 -0.2031548884 0 -4.4690267894 0.8796194023 -0.545977078 0 3.7574366255 0.5987901511 0.071283203 0 3.0441405326 0.577658774 -1.5445941241 0 1.3711437281 2.3167187455 -2.08007277 0 0.9712370128 3.5187658118 -0.8337639573 0 2.6608713634 3.2638619746 -1.3110104182 0 3.1831466137 2.7987714492 1.2346703864 0 1.4591672508 3.0080664101 1.6080027942 0 2.2875229659 1.4972515327 2.0423390504 0 3.3622881136 -2.3572507523 -0.3322647412 0 1.6062963082 -4.0329567982 0.23419514 0 -0.7198492703 -3.2856879987 0.7204897179 0 -3.5858100543 0.2508730878 1.3080092598 0 -5.2846975027 1.2270005832 0.0868918905 0 -4.8624908686 0.1586047182 -1.2668031519 0 -4.0556939318 1.7317026404 -1.0915017926 Gaussian 16 23-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C12H15NO3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) 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 0 206.1332999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;4;1;2;3;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5212,1.0555,.0896;-1.5587,-.8005,.7993;-2.0289,-.2897,-1.3826;-3.4599,.2661,.3066;1.8591,1.7024,-.0695;2.8134,.5428,-.4751;2.0143,-.6903,-.1417;.7124,-.2854,.1451;1.7021,2.766,-1.1407;2.2176,2.2882,1.2903;2.3498,-2.0369,-.1119;-.2735,-1.2157,.4514;1.3614,-2.9777,.2044;.055,-2.5675,.4783;-2.338,-.2603,-.2032;-4.469,.8796,-.546;3.7574,.5988,.0713;3.0441,.5777,-1.5446;1.3711,2.3167,-2.0801;.9712,3.5188,-.8338;2.6609,3.2639,-1.311;3.1831,2.7988,1.2347;1.4592,3.0081,1.608;2.2875,1.4973,2.0423;3.3623,-2.3573,-.3323;1.6063,-4.033,.2342;-.7198,-3.2857,.7205;-3.5858,.2509,1.308;-5.2847,1.227,.0869;-4.8625,.1586,-1.2668;-4.0557,1.7317,-1.0915; oldchk=/home/valentin/Almacen/Insecticides/Carbofuran/gaussian/octanol/CONF3/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 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 Carbofuran/ CONF3 octanol 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 16 16 16 14 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 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 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 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 458 A 442 A 442 696 458 59 59 1130.6820584055 31 31 31 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 -0.0274584625 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.876554 0.000000 3.237290 2.289736 0.000000 4.064430 2.234921 2.282591 0.000000 1.494505 4.324381 4.561658 5.522289 0.000000 2.415765 4.748031 4.996417 6.327865 1.555641 0.000000 2.308810 3.696448 4.248214 5.575127 2.398805 1.506736 0.000000 1.355614 2.418929 3.138238 4.211677 2.304805 2.341949 1.393220 0.000000 2.415319 5.207334 4.828692 5.915288 1.517655 2.573063 3.611289 3.455969 0.000000 2.416403 4.903240 5.641184 6.106640 1.523410 2.553060 3.311106 3.193832 2.530514 0.000000 3.598237 4.199446 4.882619 6.263482 3.771577 2.646028 1.388075 2.411401 4.954344 4.548632 0.000000 2.433345 1.394699 2.702304 3.517064 3.651667 3.671492 2.421113 1.389749 4.721449 4.380322 2.805949 0.000000 4.121375 3.690653 4.608422 5.811796 4.714407 3.868281 2.403766 2.770030 5.908898 5.444424 1.400747 2.416254 0.000000 3.673522 2.414467 3.604744 4.518138 4.667596 4.265118 2.783299 2.398159 5.812069 5.377170 2.428103 1.391387 1.396321 0.000000 3.161056 1.379864 1.219686 1.339986 4.635229 5.220715 4.373885 3.070316 5.134217 5.429469 5.013970 2.367137 4.608197 3.393261 0.000000 5.033631 3.619726 2.832260 1.456563 6.399115 7.290561 6.682895 5.355551 6.480387 7.075839 7.429031 4.794519 7.031009 5.779181 2.440940 0.000000 3.268341 5.545206 6.031966 7.228827 2.200364 1.092195 2.178477 3.171667 3.223339 2.590573 2.993629 4.436845 4.306956 4.888624 6.161796 8.254367 0.000000 3.043684 5.345963 5.149167 6.769518 2.201208 1.094640 2.153252 3.006147 2.598652 3.412561 3.061133 4.266977 4.304770 4.787351 5.609732 7.585255 1.766436 0.000000 2.649586 5.156712 4.340490 5.765416 2.158195 2.793365 3.634976 3.486577 1.092654 3.475137 4.877009 4.646653 5.766228 5.668585 4.890969 6.206955 3.643351 2.471838 0.000000 2.668807 5.265286 4.879166 5.613831 2.161367 3.518345 4.391247 3.936578 1.093186 2.753051 5.769459 5.061266 6.590411 6.293121 5.062610 6.053461 4.136215 3.667740 1.777112 0.000000 3.378819 6.227117 5.884431 7.004777 2.149975 2.850670 4.173819 4.302776 1.093636 2.813359 5.443573 5.637677 6.552999 6.632991 6.215766 7.556807 3.196216 2.723443 1.775369 1.774149 0.000000 3.381706 5.969015 6.599549 7.169783 2.157808 2.854755 3.928645 4.099235 2.799412 1.093596 5.088350 5.355207 6.143895 6.257299 6.473662 8.087621 2.554055 3.560474 3.808313 3.112773 2.639995 0.000000 2.645319 4.926091 5.655581 5.780074 2.163041 3.500147 4.128853 3.680286 2.769989 1.092894 5.403959 4.709600 6.148862 5.859567 5.327379 6.656831 3.667173 4.284611 3.753347 2.541872 3.167043 1.776313 0.000000 2.669872 4.649521 5.792661 6.128739 2.164620 2.743205 3.103227 3.042746 3.476201 1.093674 4.139414 4.055895 4.925499 4.894100 5.433847 7.261667 2.617812 3.779446 4.301809 3.753811 3.808576 1.774380 1.776903 0.000000 4.460581 5.283966 5.868785 7.337052 4.336988 2.954963 2.152264 3.397423 5.445860 5.052052 1.084605 3.890549 2.162554 3.411607 6.075132 8.476585 3.009513 3.191341 5.372660 6.363662 5.748638 5.391840 6.014411 4.653069 0.000000 5.204915 4.559132 5.462655 6.644811 5.748948 4.785135 3.388380 3.853749 6.937245 6.437881 2.157980 3.393780 1.083762 2.147923 5.475562 7.851855 5.109503 5.146772 6.762360 7.653258 7.532818 7.082367 7.175305 5.858042 2.492464 0.000000 4.559013 2.624173 3.887505 4.504936 5.670614 5.345133 3.867141 3.374061 6.778862 6.326291 3.416874 2.134570 2.166253 1.083944 3.553106 5.745438 5.962946 5.850100 6.603209 7.181648 7.645448 7.246958 6.719162 5.802421 4.316727 2.491154 0.000000 4.358873 2.339487 3.155301 1.009439 5.800957 6.649412 5.860735 4.484918 6.346996 6.150703 6.517760 3.722351 6.009644 4.678396 2.025322 2.147710 7.454784 7.224983 6.349662 6.002749 7.413393 7.232976 5.757075 6.048863 7.600584 6.816322 4.589790 0.000000 5.808449 4.301293 3.880766 2.073999 7.161267 8.146366 7.550036 6.185126 7.258881 7.671988 8.305280 5.586732 7.865306 6.562332 3.313484 1.089273 9.063944 8.511929 7.084027 6.725809 8.320757 8.688627 7.139026 7.825301 9.369787 8.670331 6.450089 2.308716 0.000000 5.623932 4.012932 2.871206 2.110528 6.999718 7.726170 7.019701 5.768010 7.064618 7.823181 7.626976 5.089161 7.122987 5.887203 2.771256 1.092825 8.734265 7.922600 6.646583 6.746153 8.139137 8.829504 7.506484 7.991564 8.651583 7.852859 5.742296 2.875428 1.775449 0.000000 4.774963 4.027648 2.877298 2.111290 6.002470 6.998428 6.603980 5.322823 5.850201 6.733297 7.496126 5.037123 7.293967 6.151870 2.776268 1.092926 7.980011 7.207271 5.547079 5.341354 6.892601 7.677925 6.271373 7.079006 8.504260 8.188217 6.291691 2.858549 1.775890 1.776595 0.000000 C12H15NO3 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 0 206.1332999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;4;1;2;3;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5765,-.9794,.2;1.632,.7578,.8158;2.1312,-.0067,-1.284;3.4485,-.5081,.5115;-1.9595,-1.5248,.0466;-2.7939,-.3359,-.5104;-1.902,.8532,-.2638;-.6514,.3716,.1169;-1.8591,-2.6998,-.9087;-2.415,-1.9392,1.4399;-2.1192,2.2193,-.3792;.4009,1.2422,.374;-1.0639,3.101,-.1131;.1912,2.6125,.2555;2.3954,.0566,-.0949;4.4291,-1.2862,-.2331;-3.7577,-.2577,-.0025;-2.9895,-.4584,-1.5805;-1.4575,-2.3763,-1.872;-1.208,-3.4765,-.4989;-2.8512,-3.1303,-1.0713;-3.419,-2.3702,1.3924;-1.734,-2.6845,1.8585;-2.4415,-1.0738,2.1081;-3.0915,2.5995,-.6732;-1.2164,4.1708,-.1964;1.0171,3.2841,.4602;3.5403,-.4031,1.5113;5.1887,-1.6354,.4652;4.909,-.6766,-1.0027;3.962,-2.1512,-.7108; 0.7351359 0.4155513 0.2992766 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= 442 RedAO= T EigKep= 1.08D-06 NBF= 442 NBsUse= 441 1.00D-06 EigRej= 4.01D-07 NBFU= 441 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= 458 458 458 458 458 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -747.013861021027 -747.013861021 1 7.438923314206e+02 -4.005615911853e+03 1.384052880938e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1887008422 LenY= 1886798200 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.8076 257.89 0.0948 0.000 58 61 0.24959 59 60 0.65883 -746.837185083 2 Singlet-A 5.4526 227.38 0.0097 0.000 59 61 0.11166 59 62 0.67557 59 63 -0.11414 3 Singlet-A 5.4845 226.06 0.0537 0.000 58 60 -0.31949 59 61 0.61413 59 62 -0.10998 4 Singlet-A 5.8452 212.11 0.0052 0.000 59 63 0.20306 59 64 0.66367 5 Singlet-A 5.9150 209.61 0.0006 0.000 59 63 0.64774 59 64 -0.21197 6 Singlet-A 6.0715 204.21 0.3892 0.000 57 60 -0.23746 58 60 0.44501 58 61 0.20601 59 61 0.20287 59 66 0.33667 7 Singlet-A 6.1418 201.87 0.1727 0.000 57 60 0.18363 58 60 -0.31328 58 61 0.10869 59 61 -0.16483 59 66 0.54691 8 Singlet-A 6.2366 198.80 0.0214 0.000 57 60 -0.21337 58 62 0.47934 58 64 -0.10175 59 65 0.38748 9 Singlet-A 6.2509 198.35 0.2341 0.000 57 60 0.30027 58 60 0.20427 58 61 -0.32576 58 62 -0.11649 59 60 0.12529 59 61 0.12176 59 65 0.37390 59 66 0.19866 10 Singlet-A 6.2604 198.05 0.1127 0.000 57 60 0.30431 58 60 0.13754 58 61 -0.13982 58 62 0.44839 58 64 -0.10229 59 65 -0.33682 PT18584.100S 2023-03-23T16:43:44.000 -19.17749 -19.15213 -19.10852 -14.34604 -10.32929 -10.24038 -10.23720 -10.23206 -10.19921 -10.18185 -10.17871 -10.17686 -10.17627 -10.17329 -10.15719 -10.15711 -1.12183 -1.07144 -1.03158 -0.93872 -0.86100 -0.81437 -0.77300 -0.75297 -0.71183 -0.69366 -0.68908 -0.63409 -0.61161 -0.59056 -0.57340 -0.56625 -0.50949 -0.49938 -0.48917 -0.47785 -0.47145 -0.46730 -0.45328 -0.43893 -0.43320 -0.41965 -0.41349 -0.41001 -0.40054 -0.39643 -0.38475 -0.37912 -0.37169 -0.36732 -0.35725 -0.35163 -0.33222 -0.32230 -0.32148 -0.30047 -0.27111 -0.25178 -0.22302 -0.01803 -0.00241 0.00339 0.01548 0.01861 0.02921 0.03097 0.03578 0.03770 0.04185 0.04213 0.05271 0.05701 0.06009 0.06226 0.06830 0.07172 0.07655 0.08146 0.09019 0.09207 0.09644 0.09820 0.10183 0.10608 0.11625 0.12073 0.12146 0.12857 0.13218 0.13657 0.14123 0.14565 0.14876 0.15164 0.15796 0.16459 0.16935 0.17284 0.17502 0.17848 0.18326 0.18590 0.18635 0.19394 0.20011 0.20206 0.20352 0.21145 0.21411 0.21622 0.21770 0.22015 0.22244 0.22685 0.23135 0.23774 0.24033 0.24513 0.24590 0.25212 0.25388 0.25715 0.26017 0.26402 0.26827 0.27387 0.27740 0.28085 0.28537 0.28879 0.29514 0.29733 0.30093 0.31248 0.31533 0.32065 0.33145 0.33426 0.33835 0.35182 0.35310 0.35839 0.36698 0.36753 0.37890 0.38327 0.38794 0.39663 0.40513 0.41537 0.42748 0.43125 0.43785 0.44772 0.45251 0.46430 0.47125 0.48502 0.49867 0.50408 0.51657 0.52426 0.53822 0.54310 0.54348 0.55335 0.56370 0.56553 0.57274 0.58110 0.58405 0.60798 0.61293 0.61441 0.62431 0.62982 0.63607 0.64069 0.64900 0.65673 0.66146 0.66517 0.67035 0.67365 0.67810 0.68432 0.69059 0.69785 0.70129 0.70900 0.72562 0.72974 0.73695 0.73968 0.74614 0.75606 0.77167 0.77369 0.79327 0.79719 0.81096 0.81744 0.82434 0.83348 0.83987 0.86034 0.86659 0.88014 0.88733 0.90791 0.91506 0.92257 0.92963 0.94674 0.94935 0.99053 0.99865 1.00960 1.02555 1.03130 1.04470 1.05472 1.06158 1.08245 1.08870 1.11694 1.12033 1.14420 1.15608 1.16061 1.18051 1.18608 1.21431 1.22004 1.23458 1.24332 1.27114 1.28536 1.30903 1.32730 1.33515 1.33827 1.36593 1.37347 1.39675 1.41298 1.44785 1.45176 1.45733 1.46476 1.46729 1.47447 1.47840 1.49832 1.50347 1.51393 1.52271 1.53640 1.54047 1.55494 1.56103 1.56602 1.58258 1.59581 1.60417 1.61861 1.62863 1.63424 1.64346 1.65623 1.66120 1.66612 1.67066 1.68062 1.70292 1.71590 1.72675 1.74024 1.74959 1.76180 1.77062 1.77862 1.78445 1.78781 1.79461 1.81070 1.82355 1.84016 1.84477 1.86866 1.88171 1.89988 1.90668 1.91717 1.93345 1.94449 1.95923 1.96337 1.97802 1.98361 2.00167 2.00971 2.03349 2.04103 2.06287 2.06664 2.07745 2.09584 2.12655 2.13244 2.16031 2.17302 2.19718 2.20924 2.22936 2.23752 2.26832 2.29052 2.31112 2.32725 2.33298 2.37161 2.38843 2.39897 2.42806 2.43396 2.48777 2.49212 2.49739 2.51010 2.51529 2.52837 2.53209 2.53728 2.56252 2.57436 2.58121 2.59152 2.59934 2.60833 2.62811 2.64935 2.65517 2.66801 2.68136 2.69965 2.70734 2.71893 2.73011 2.74367 2.75108 2.76811 2.77619 2.78276 2.78491 2.80269 2.82015 2.84403 2.85483 2.85781 2.87507 2.91078 2.91287 2.93154 2.94477 2.97733 2.99618 3.00526 3.02825 3.03167 3.06527 3.07378 3.09456 3.11111 3.11883 3.12421 3.17455 3.18706 3.21573 3.23838 3.26454 3.30481 3.34741 3.37233 3.39833 3.41220 3.41847 3.46652 3.53635 3.59614 3.59845 3.64380 3.67459 3.69627 3.75586 3.76105 3.78979 3.80462 3.81061 3.83705 3.85307 3.87178 3.87502 3.94709 4.03223 4.05395 4.08823 4.12659 4.20199 4.25251 4.32014 4.32962 4.36238 4.82323 4.85405 4.90164 5.08307 5.12043 5.14654 5.21367 5.43008 5.44131 5.73046 5.80373 5.94507 23.57495 23.77441 23.84933 23.91798 23.92787 23.94660 23.96378 23.97994 23.99183 24.06653 24.09777 24.19005 35.61237 49.93210 50.01247 50.02095 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 O O O N 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 -0.060542 -0.131908 -0.403737 -0.368603 0.399497 -0.760892 1.525349 -0.668618 -0.549355 -0.473412 -0.680948 -0.431212 -0.117498 0.179343 0.109540 -0.276682 0.189058 0.192839 0.173391 0.167255 0.165272 0.164377 0.170620 0.163312 0.155605 0.159894 0.156144 0.334528 0.164800 0.173709 0.178875 0.00000 -1.0703 -1.8900 2.6445 3.4222 -65.6648 -86.3311 -99.8264 -2.1861 10.6665 -0.9217 18.2760 -2.3903 -15.8857 -2.1861 10.6665 -0.9217 79.3080 3.9120 11.8548 3.3165 -36.9589 20.5448 5.0680 -12.9605 -1.2866 0.3328 -2512.5504 -1607.6277 -410.5453 -111.2385 96.5513 -2.2433 -4.8698 40.8314 0.9765 -724.8037 -560.2780 -377.9045 -21.6234 14.3976 0.5963 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS27 VALENTIN 2023-03-23T00:00:00.000 0 Electronic spectrum Carbofuran/ CONF3 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-747.013861 RMSD=3.494e-09 PG=C01 [X(C12H15N1O3)] 0 0.5212201997 1.0555437584 0.0895749325 0 -1.5587079145 -0.8004541289 0.7993159438 0 -2.0288660087 -0.2896940862 -1.3826477719 0 -3.4598969522 0.2661077514 0.3065695604 0 1.8590607094 1.7023965188 -0.0695125719 0 2.8134039036 0.5427707312 -0.4751178258 0 2.014259887 -0.6902944134 -0.1416916123 0 0.7123953252 -0.2853730863 0.1450980474 0 1.7021395716 2.7660080699 -1.1406716045 0 2.2176420892 2.2882198164 1.2902695573 0 2.3497790034 -2.036879969 -0.1119089722 0 -0.273526892 -1.2157184512 0.451394316 0 1.3613610168 -2.9776563503 0.2044154502 0 0.05504802 -2.5674842424 0.4783068225 0 -2.3380032369 -0.2602919381 -0.2031548884 0 -4.4690267894 0.8796194023 -0.545977078 0 3.7574366255 0.5987901511 0.071283203 0 3.0441405326 0.577658774 -1.5445941241 0 1.3711437281 2.3167187455 -2.08007277 0 0.9712370128 3.5187658118 -0.8337639573 0 2.6608713634 3.2638619746 -1.3110104182 0 3.1831466137 2.7987714492 1.2346703864 0 1.4591672508 3.0080664101 1.6080027942 0 2.2875229659 1.4972515327 2.0423390504 0 3.3622881136 -2.3572507523 -0.3322647412 0 1.6062963082 -4.0329567982 0.23419514 0 -0.7198492703 -3.2856879987 0.7204897179 0 -3.5858100543 0.2508730878 1.3080092598 0 -5.2846975027 1.2270005832 0.0868918905 0 -4.8624908686 0.1586047182 -1.2668031519 0 -4.0556939318 1.7317026404 -1.0915017926 Gaussian 16 23-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C12H15NO3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) 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 0 206.1332999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;4;1;2;3;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5212,1.0555,.0896;-1.5587,-.8005,.7993;-2.0289,-.2897,-1.3826;-3.4599,.2661,.3066;1.8591,1.7024,-.0695;2.8134,.5428,-.4751;2.0143,-.6903,-.1417;.7124,-.2854,.1451;1.7021,2.766,-1.1407;2.2176,2.2882,1.2903;2.3498,-2.0369,-.1119;-.2735,-1.2157,.4514;1.3614,-2.9777,.2044;.055,-2.5675,.4783;-2.338,-.2603,-.2032;-4.469,.8796,-.546;3.7574,.5988,.0713;3.0441,.5777,-1.5446;1.3711,2.3167,-2.0801;.9712,3.5188,-.8338;2.6609,3.2639,-1.311;3.1831,2.7988,1.2347;1.4592,3.0081,1.608;2.2875,1.4973,2.0423;3.3623,-2.3573,-.3323;1.6063,-4.033,.2342;-.7198,-3.2857,.7205;-3.5858,.2509,1.308;-5.2847,1.227,.0869;-4.8625,.1586,-1.2668;-4.0557,1.7317,-1.0915; oldchk=/home/valentin/Almacen/Insecticides/Carbofuran/gaussian/octanol/CONF3/op #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Carbofuran/ CONF3 octanol 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 16 16 16 14 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 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 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 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 855 A 759 A 759 1093 855 59 59 1130.6820584055 31 31 31 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 -0.0274584625 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.876554 0.000000 3.237290 2.289736 0.000000 4.064430 2.234921 2.282591 0.000000 1.494505 4.324381 4.561658 5.522289 0.000000 2.415765 4.748031 4.996417 6.327865 1.555641 0.000000 2.308810 3.696448 4.248214 5.575127 2.398805 1.506736 0.000000 1.355614 2.418929 3.138238 4.211677 2.304805 2.341949 1.393220 0.000000 2.415319 5.207334 4.828692 5.915288 1.517655 2.573063 3.611289 3.455969 0.000000 2.416403 4.903240 5.641184 6.106640 1.523410 2.553060 3.311106 3.193832 2.530514 0.000000 3.598237 4.199446 4.882619 6.263482 3.771577 2.646028 1.388075 2.411401 4.954344 4.548632 0.000000 2.433345 1.394699 2.702304 3.517064 3.651667 3.671492 2.421113 1.389749 4.721449 4.380322 2.805949 0.000000 4.121375 3.690653 4.608422 5.811796 4.714407 3.868281 2.403766 2.770030 5.908898 5.444424 1.400747 2.416254 0.000000 3.673522 2.414467 3.604744 4.518138 4.667596 4.265118 2.783299 2.398159 5.812069 5.377170 2.428103 1.391387 1.396321 0.000000 3.161056 1.379864 1.219686 1.339986 4.635229 5.220715 4.373885 3.070316 5.134217 5.429469 5.013970 2.367137 4.608197 3.393261 0.000000 5.033631 3.619726 2.832260 1.456563 6.399115 7.290561 6.682895 5.355551 6.480387 7.075839 7.429031 4.794519 7.031009 5.779181 2.440940 0.000000 3.268341 5.545206 6.031966 7.228827 2.200364 1.092195 2.178477 3.171667 3.223339 2.590573 2.993629 4.436845 4.306956 4.888624 6.161796 8.254367 0.000000 3.043684 5.345963 5.149167 6.769518 2.201208 1.094640 2.153252 3.006147 2.598652 3.412561 3.061133 4.266977 4.304770 4.787351 5.609732 7.585255 1.766436 0.000000 2.649586 5.156712 4.340490 5.765416 2.158195 2.793365 3.634976 3.486577 1.092654 3.475137 4.877009 4.646653 5.766228 5.668585 4.890969 6.206955 3.643351 2.471838 0.000000 2.668807 5.265286 4.879166 5.613831 2.161367 3.518345 4.391247 3.936578 1.093186 2.753051 5.769459 5.061266 6.590411 6.293121 5.062610 6.053461 4.136215 3.667740 1.777112 0.000000 3.378819 6.227117 5.884431 7.004777 2.149975 2.850670 4.173819 4.302776 1.093636 2.813359 5.443573 5.637677 6.552999 6.632991 6.215766 7.556807 3.196216 2.723443 1.775369 1.774149 0.000000 3.381706 5.969015 6.599549 7.169783 2.157808 2.854755 3.928645 4.099235 2.799412 1.093596 5.088350 5.355207 6.143895 6.257299 6.473662 8.087621 2.554055 3.560474 3.808313 3.112773 2.639995 0.000000 2.645319 4.926091 5.655581 5.780074 2.163041 3.500147 4.128853 3.680286 2.769989 1.092894 5.403959 4.709600 6.148862 5.859567 5.327379 6.656831 3.667173 4.284611 3.753347 2.541872 3.167043 1.776313 0.000000 2.669872 4.649521 5.792661 6.128739 2.164620 2.743205 3.103227 3.042746 3.476201 1.093674 4.139414 4.055895 4.925499 4.894100 5.433847 7.261667 2.617812 3.779446 4.301809 3.753811 3.808576 1.774380 1.776903 0.000000 4.460581 5.283966 5.868785 7.337052 4.336988 2.954963 2.152264 3.397423 5.445860 5.052052 1.084605 3.890549 2.162554 3.411607 6.075132 8.476585 3.009513 3.191341 5.372660 6.363662 5.748638 5.391840 6.014411 4.653069 0.000000 5.204915 4.559132 5.462655 6.644811 5.748948 4.785135 3.388380 3.853749 6.937245 6.437881 2.157980 3.393780 1.083762 2.147923 5.475562 7.851855 5.109503 5.146772 6.762360 7.653258 7.532818 7.082367 7.175305 5.858042 2.492464 0.000000 4.559013 2.624173 3.887505 4.504936 5.670614 5.345133 3.867141 3.374061 6.778862 6.326291 3.416874 2.134570 2.166253 1.083944 3.553106 5.745438 5.962946 5.850100 6.603209 7.181648 7.645448 7.246958 6.719162 5.802421 4.316727 2.491154 0.000000 4.358873 2.339487 3.155301 1.009439 5.800957 6.649412 5.860735 4.484918 6.346996 6.150703 6.517760 3.722351 6.009644 4.678396 2.025322 2.147710 7.454784 7.224983 6.349662 6.002749 7.413393 7.232976 5.757075 6.048863 7.600584 6.816322 4.589790 0.000000 5.808449 4.301293 3.880766 2.073999 7.161267 8.146366 7.550036 6.185126 7.258881 7.671988 8.305280 5.586732 7.865306 6.562332 3.313484 1.089273 9.063944 8.511929 7.084027 6.725809 8.320757 8.688627 7.139026 7.825301 9.369787 8.670331 6.450089 2.308716 0.000000 5.623932 4.012932 2.871206 2.110528 6.999718 7.726170 7.019701 5.768010 7.064618 7.823181 7.626976 5.089161 7.122987 5.887203 2.771256 1.092825 8.734265 7.922600 6.646583 6.746153 8.139137 8.829504 7.506484 7.991564 8.651583 7.852859 5.742296 2.875428 1.775449 0.000000 4.774963 4.027648 2.877298 2.111290 6.002470 6.998428 6.603980 5.322823 5.850201 6.733297 7.496126 5.037123 7.293967 6.151870 2.776268 1.092926 7.980011 7.207271 5.547079 5.341354 6.892601 7.677925 6.271373 7.079006 8.504260 8.188217 6.291691 2.858549 1.775890 1.776595 0.000000 C12H15NO3 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 0 206.1332999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;4;1;2;3;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5765,-.9794,.2;1.632,.7578,.8158;2.1312,-.0067,-1.284;3.4485,-.5081,.5115;-1.9595,-1.5248,.0466;-2.7939,-.3359,-.5104;-1.902,.8532,-.2638;-.6514,.3716,.1169;-1.8591,-2.6998,-.9087;-2.415,-1.9392,1.4399;-2.1192,2.2193,-.3792;.4009,1.2422,.374;-1.0639,3.101,-.1131;.1912,2.6125,.2555;2.3954,.0566,-.0949;4.4291,-1.2862,-.2331;-3.7577,-.2577,-.0025;-2.9895,-.4584,-1.5805;-1.4575,-2.3763,-1.872;-1.208,-3.4765,-.4989;-2.8512,-3.1303,-1.0713;-3.419,-2.3702,1.3924;-1.734,-2.6845,1.8585;-2.4415,-1.0738,2.1081;-3.0915,2.5995,-.6732;-1.2164,4.1708,-.1964;1.0171,3.2841,.4602;3.5403,-.4031,1.5113;5.1887,-1.6354,.4652;4.909,-.6766,-1.0027;3.962,-2.1512,-.7108; 0.7351359 0.4155513 0.2992766 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= 759 RedAO= T EigKep= 1.48D-06 NBF= 759 NBsUse= 756 1.00D-06 EigRej= 7.24D-07 NBFU= 756 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= 848 848 848 848 848 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -747.018207500646 -747.065043684541 -0.046836183895 -747.065051409240 -0.000007724699 -747.065271470892 -0.000220061652 -747.065286878606 -0.000015407714 -747.065289694576 -0.000002815970 -747.065289856197 -0.000000161621 -747.065289878856 -0.000000022659 -747.065289880256 -0.000000001400 -747.065289880393 -0.000000000138 -747.065289880427 -0.000000000033 -747.065289880 11 7.436660828251e+02 -4.005623255340e+03 1.384235044161e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1885959962 LenY= 1885228082 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. PT13909.300S 2023-03-23T17:12:45.000 -19.17678 -19.15156 -19.10691 -14.34459 -10.32580 -10.23875 -10.23484 -10.22971 -10.19751 -10.18018 -10.17683 -10.17507 -10.17463 -10.17156 -10.15581 -10.15571 -1.11807 -1.06793 -1.02786 -0.93643 -0.85857 -0.81262 -0.77099 -0.75073 -0.71006 -0.69290 -0.68748 -0.63189 -0.60958 -0.58868 -0.57166 -0.56416 -0.50802 -0.49811 -0.48797 -0.47628 -0.47055 -0.46614 -0.45175 -0.43801 -0.43209 -0.41863 -0.41281 -0.40870 -0.39986 -0.39558 -0.38417 -0.37802 -0.37104 -0.36629 -0.35676 -0.35022 -0.33126 -0.32147 -0.32085 -0.29948 -0.27087 -0.25109 -0.22235 -0.01779 -0.00219 0.00244 0.01436 0.01728 0.02836 0.03207 0.03466 0.03683 0.04050 0.04112 0.05151 0.05623 0.05898 0.06135 0.06693 0.07026 0.07475 0.08015 0.08860 0.09067 0.09559 0.09685 0.10065 0.10597 0.11443 0.11800 0.11964 0.12692 0.13020 0.13477 0.13792 0.14348 0.14648 0.14875 0.15724 0.16155 0.16545 0.17010 0.17050 0.17452 0.18025 0.18244 0.18343 0.18913 0.19600 0.19660 0.19861 0.20641 0.20704 0.20973 0.21115 0.21544 0.21781 0.22098 0.22703 0.23008 0.23098 0.23640 0.24017 0.24537 0.24729 0.25117 0.25321 0.25663 0.25998 0.26642 0.26942 0.27501 0.27869 0.28297 0.28932 0.29056 0.30007 0.30375 0.31296 0.31381 0.31951 0.32189 0.32796 0.32952 0.33125 0.33556 0.34204 0.34646 0.35307 0.35677 0.35925 0.36469 0.36971 0.37254 0.38176 0.38419 0.38992 0.39459 0.40089 0.40977 0.41386 0.41585 0.42267 0.42725 0.43446 0.43999 0.44646 0.44957 0.45788 0.46159 0.46692 0.46754 0.47676 0.48686 0.49051 0.49448 0.49687 0.50200 0.50977 0.52156 0.52223 0.53071 0.53748 0.54224 0.54606 0.55034 0.55304 0.56296 0.56514 0.56765 0.57099 0.57627 0.58632 0.59020 0.59588 0.60044 0.60526 0.60939 0.61272 0.61640 0.61915 0.62728 0.63659 0.63984 0.64263 0.65058 0.65261 0.66030 0.66999 0.67340 0.67491 0.68010 0.68250 0.69287 0.69836 0.70768 0.70982 0.71251 0.72344 0.72696 0.73233 0.74527 0.75015 0.75633 0.75822 0.76246 0.76724 0.77716 0.78291 0.78310 0.79016 0.80210 0.80894 0.81433 0.81868 0.83646 0.83941 0.85218 0.85637 0.85905 0.86358 0.86901 0.88154 0.88885 0.89683 0.90536 0.90638 0.91232 0.91650 0.92452 0.93111 0.94325 0.95008 0.96704 0.96754 0.97527 0.98702 0.99593 1.00984 1.01953 1.02037 1.02832 1.03440 1.04599 1.05539 1.06275 1.06461 1.07015 1.07361 1.08560 1.09204 1.09612 1.09970 1.10554 1.10730 1.11081 1.11510 1.12763 1.13526 1.14469 1.15066 1.15631 1.16710 1.17043 1.17615 1.18198 1.18566 1.19904 1.20203 1.21095 1.21707 1.22080 1.22325 1.23694 1.23827 1.24047 1.25408 1.25804 1.26638 1.27579 1.28139 1.28648 1.29042 1.29524 1.30860 1.31676 1.32559 1.33157 1.34183 1.34423 1.34820 1.35224 1.37018 1.37375 1.37717 1.39005 1.39531 1.40033 1.40759 1.40877 1.41701 1.42641 1.43382 1.43627 1.44428 1.45156 1.45567 1.45925 1.46393 1.47867 1.47972 1.48878 1.49283 1.50411 1.50731 1.51157 1.51617 1.52174 1.52967 1.53397 1.54464 1.54625 1.55893 1.57212 1.58604 1.59402 1.60745 1.62206 1.62360 1.63222 1.65354 1.67095 1.67990 1.68945 1.71199 1.72320 1.72926 1.73481 1.74121 1.76865 1.77050 1.78105 1.80146 1.81081 1.82140 1.83027 1.83667 1.84428 1.86162 1.87288 1.88164 1.88728 1.90280 1.90858 1.92965 1.94107 1.94715 1.96809 1.97914 1.99148 2.00928 2.01171 2.04510 2.05368 2.06027 2.07376 2.08044 2.09333 2.10673 2.10973 2.12384 2.12889 2.14234 2.14999 2.16836 2.17637 2.20571 2.21387 2.21989 2.23491 2.24117 2.26365 2.28048 2.28523 2.30883 2.32339 2.33104 2.34956 2.36698 2.38798 2.41044 2.42098 2.44189 2.44908 2.45433 2.46974 2.47323 2.50352 2.52384 2.54697 2.54890 2.56483 2.58604 2.60944 2.64926 2.66912 2.69960 2.73088 2.73794 2.74932 2.76325 2.77803 2.78591 2.79305 2.81205 2.81625 2.83105 2.83466 2.84366 2.85899 2.87257 2.87342 2.88003 2.88961 2.89940 2.91171 2.91581 2.92300 2.92838 2.93134 2.94445 2.96025 2.96187 2.96866 2.97615 2.99375 3.00819 3.01421 3.03852 3.05210 3.06789 3.07604 3.08170 3.08806 3.09678 3.10167 3.11676 3.12781 3.13947 3.15916 3.16094 3.16359 3.17448 3.18822 3.21022 3.22191 3.23199 3.24596 3.24920 3.25745 3.26461 3.27279 3.27698 3.28348 3.29064 3.29677 3.31405 3.33148 3.34712 3.35304 3.35943 3.37005 3.38540 3.39529 3.40410 3.41086 3.42633 3.43743 3.44355 3.45279 3.46670 3.47241 3.48122 3.49795 3.50297 3.53543 3.54285 3.55795 3.58493 3.59000 3.59671 3.61518 3.62453 3.62693 3.64463 3.66008 3.66087 3.67424 3.68566 3.71180 3.72181 3.74045 3.74803 3.76808 3.77762 3.78817 3.79875 3.81304 3.82359 3.83304 3.84171 3.85835 3.86298 3.88912 3.90777 3.92247 3.92999 3.93510 3.95554 3.95944 3.96947 4.00398 4.02751 4.06669 4.08708 4.09912 4.11198 4.12152 4.13294 4.14464 4.14898 4.18001 4.20161 4.21325 4.22148 4.23289 4.24392 4.26710 4.28109 4.28917 4.29880 4.31508 4.31748 4.32974 4.33298 4.34157 4.35259 4.35964 4.36549 4.37550 4.38400 4.39615 4.40088 4.41722 4.42587 4.43116 4.43328 4.44687 4.45972 4.47024 4.48445 4.49897 4.51563 4.55005 4.55953 4.56712 4.58282 4.58855 4.60258 4.60872 4.61673 4.62223 4.64909 4.65407 4.68337 4.69825 4.71676 4.72941 4.74740 4.76408 4.76905 4.79483 4.80559 4.84563 4.85994 4.91089 4.92224 4.95895 4.97690 5.00286 5.03966 5.10068 5.11745 5.13552 5.15356 5.21717 5.26347 5.29491 5.33281 5.34198 5.37720 5.44931 5.46562 5.48798 5.49699 5.52087 5.54143 5.54340 5.58615 5.61087 5.62185 5.64646 5.66030 5.69996 5.71551 5.72300 5.75733 5.77252 5.79550 5.80333 5.81165 5.81919 5.83921 5.85741 5.87336 5.92219 5.94565 5.96301 5.98953 6.01184 6.06782 6.11596 6.13674 6.20591 6.28690 6.32534 6.36090 6.53268 6.61880 6.73446 6.76529 6.96708 6.98407 7.10260 7.10903 7.14476 7.19181 7.21645 7.24126 7.25570 7.26862 7.28370 7.30699 7.31191 7.31529 7.33817 7.35528 7.37259 7.38377 7.40015 7.40721 7.41329 7.45679 7.46119 7.47679 7.51801 7.55423 7.57619 7.62574 7.64969 7.65231 7.66686 7.70420 7.73299 7.74711 7.79841 7.80610 7.85918 7.87299 7.91302 7.94398 7.96082 7.99651 8.01941 8.04515 8.06539 8.08517 8.12474 8.16403 8.17866 8.22586 8.25214 8.28922 8.31183 8.32316 8.38425 8.42173 8.48979 8.53796 8.63614 8.64199 8.79213 9.00932 9.41512 10.36390 10.60810 10.78990 11.18639 11.33857 14.41443 14.44597 14.46399 14.46890 14.49470 14.58351 14.62143 14.65198 14.69313 14.82883 14.95440 14.98149 15.13031 15.17135 15.22215 24.12004 24.28397 24.36230 24.43843 24.48939 24.54734 24.97224 25.03750 25.21490 25.40918 25.42722 25.81949 36.16248 50.24009 50.31891 50.49378 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 O O O N 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 -0.759627 -0.745441 -0.779222 -0.840998 0.239421 -0.231177 0.842481 0.440758 -0.426274 -0.415388 -0.708620 0.440221 -0.365838 -0.248465 1.159126 -0.078791 0.157057 0.149713 0.169186 0.157200 0.161466 0.165383 0.158302 0.160195 0.155683 0.149245 0.155727 0.263646 0.153147 0.158765 0.163116 -0.00000 -0.9626 -1.9368 2.7156 3.4716 -66.1623 -86.6303 -99.4492 -2.0134 10.7347 -0.8788 17.9183 -2.5497 -15.3686 -2.0134 10.7347 -0.8788 79.2219 2.6442 11.9455 3.9988 -36.0122 21.1597 5.3086 -12.5318 -1.0438 0.1787 -2522.3149 -1615.4948 -409.5502 -106.8043 97.8848 -0.7506 -4.6712 40.9461 1.2240 -727.5295 -560.3624 -377.5743 -21.5850 14.4711 0.6863 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS27 VALENTIN 2023-03-23T00:00:00.000 0 Single Point Carbofuran/ CONF3octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-747.0652899 RMSD=4.789e-09 Dipole=0.267061,0.8921625,0.9991213 Quadrupole=14.1107191,-2.1382232,-11.9724959,-0.8736965,-6.8490413,-0.994426 PG=C01 [X(C12H15N1O3)] 0 0.5212201997 1.0555437584 0.0895749325 0 -1.5587079145 -0.8004541289 0.7993159438 0 -2.0288660087 -0.2896940862 -1.3826477719 0 -3.4598969522 0.2661077514 0.3065695604 0 1.8590607094 1.7023965188 -0.0695125719 0 2.8134039036 0.5427707312 -0.4751178258 0 2.014259887 -0.6902944134 -0.1416916123 0 0.7123953252 -0.2853730863 0.1450980474 0 1.7021395716 2.7660080699 -1.1406716045 0 2.2176420892 2.2882198164 1.2902695573 0 2.3497790034 -2.036879969 -0.1119089722 0 -0.273526892 -1.2157184512 0.451394316 0 1.3613610168 -2.9776563503 0.2044154502 0 0.05504802 -2.5674842424 0.4783068225 0 -2.3380032369 -0.2602919381 -0.2031548884 0 -4.4690267894 0.8796194023 -0.545977078 0 3.7574366255 0.5987901511 0.071283203 0 3.0441405326 0.577658774 -1.5445941241 0 1.3711437281 2.3167187455 -2.08007277 0 0.9712370128 3.5187658118 -0.8337639573 0 2.6608713634 3.2638619746 -1.3110104182 0 3.1831466137 2.7987714492 1.2346703864 0 1.4591672508 3.0080664101 1.6080027942 0 2.2875229659 1.4972515327 2.0423390504 0 3.3622881136 -2.3572507523 -0.3322647412 0 1.6062963082 -4.0329567982 0.23419514 0 -0.7198492703 -3.2856879987 0.7204897179 0 -3.5858100543 0.2508730878 1.3080092598 0 -5.2846975027 1.2270005832 0.0868918905 0 -4.8624908686 0.1586047182 -1.2668031519 0 -4.0556939318 1.7317026404 -1.0915017926