Gaussian 16 GINC-HAMILTON25 ALCAMI Optimization Fenoxycarb CONF12 gas EM64L-G16RevC.01 20-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 41 41 80 80 598 (5D, 7F) 6-311+G(d,p) 117 117 C1[X(C17H19NO4)] C1[X(C17H19NO4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 282.1861999999998 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.1519,-2.0068,-.2313;2.1474,-1.4972,1.1708;-.8837,2.0258,-.6596;-2.9313,2.163,.2868;-2.494,.6842,-1.3742;-4.0165,-.8888,-.178;-3.7946,.0635,-1.3447;-1.8606,-1.8475,.1536;.828,-1.6179,.8241;-.8818,-2.4269,-.6488;-1.4832,-1.182,1.3149;.4566,-2.3178,-.3146;-.1409,-1.0604,1.6399;2.9498,-.6973,.4158;-2.1652,1.6674,-.5045;2.4659,.2539,-.476;4.3201,-.8582,.5913;-.4009,3.0933,.1568;3.3651,1.034,-1.1904;5.2014,-.0689,-.1268;4.7319,.8796,-1.0259;-.0257,2.6474,1.5532;-5.0294,-1.2905,-.2358;-3.9381,-.3467,.7674;-3.9244,-.4744,-2.2846;-4.5661,.8353,-1.3105;-1.1802,-2.9676,-1.5378;-2.2223,-.7443,1.9722;1.2134,-2.7672,-.945;.1541,-.5326,2.5372;-1.7615,.257,-1.9139;1.4028,.3985,-.6167;4.6826,-1.6016,1.2891;-1.1356,3.8995,.1931;.4783,3.4636,-.3703;2.982,1.7714,-1.8839;6.266,-.2023,.0141;5.4244,1.4901,-1.5891;-.8921,2.2882,2.1054;.7318,1.8643,1.5291;.3911,3.4938,2.1005; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6491506/Gau-3245900.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6491506/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Fenoxycarb CONF12 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 16 16 17 17 18 18 18 19 19 20 20 21 22 22 22 6 8 9 14 15 18 15 7 15 31 7 23 24 25 26 10 11 12 13 12 27 13 28 29 30 16 17 19 32 20 33 22 34 35 21 36 21 37 38 39 40 41 1.4144 1.3568 1.3695 1.3616 1.3397 1.428 1.2078 1.4414 1.3532 1.0052 1.5223 1.0912 1.0926 1.0907 1.0918 1.392 1.3907 1.3872 1.3839 1.3838 1.0825 1.3864 1.0817 1.0825 1.0821 1.3907 1.3908 1.3884 1.0821 1.384 1.0821 1.513 1.0914 1.09 1.3853 1.0823 1.3887 1.0822 1.0815 1.0884 1.0897 1.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 6 9 15 7 7 15 1 1 1 7 7 23 5 5 5 6 6 25 1 1 10 2 2 12 8 8 12 8 8 13 9 9 10 9 9 11 2 2 16 3 3 4 14 14 19 14 14 20 3 3 3 22 22 34 16 16 21 17 17 21 19 19 20 18 18 18 39 39 40 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 8 14 18 15 31 31 7 23 24 23 24 24 6 25 26 25 26 26 10 11 11 12 13 13 12 27 27 13 28 28 10 29 29 11 30 30 16 17 17 4 5 5 19 32 32 20 33 33 22 34 35 34 35 35 21 36 36 21 37 37 20 38 38 39 40 41 40 41 41 118.5733 118.635 117.2062 121.2674 119.0489 118.4709 112.1209 105.928 112.3894 108.9663 110.0236 107.1589 114.6173 107.5879 109.503 109.5467 108.3715 106.9503 117.1859 123.4611 119.3181 120.6746 119.3274 119.9803 120.5408 119.1692 120.2898 120.0334 121.0419 118.9221 119.7952 120.0182 120.1829 120.2877 119.6347 120.0768 123.5244 116.2738 120.1941 124.9466 110.6379 124.4073 119.2658 121.107 119.6263 119.7283 119.4021 120.8695 113.028 110.0994 104.4851 110.7337 110.2639 107.9472 121.0143 118.8977 120.088 120.6755 119.2486 120.0746 119.1205 120.4647 120.4147 111.5937 111.3355 109.2193 109.106 107.8001 107.6436 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 8 8 8 6 6 14 14 9 9 18 18 15 15 15 15 15 15 31 31 31 7 7 31 31 1 1 1 23 23 23 24 24 24 1 1 11 11 1 1 10 10 2 2 13 13 2 2 12 12 8 8 27 27 8 8 28 28 2 2 17 17 2 2 16 16 14 14 32 32 14 14 33 33 3 3 3 34 34 34 35 35 35 16 16 36 36 17 17 37 37 1 1 1 1 1 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 6 6 6 8 8 9 9 14 14 15 15 18 18 18 7 7 7 7 7 7 15 15 15 15 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 21 7 23 24 10 11 12 13 16 17 4 5 22 34 35 6 25 26 6 25 26 3 4 3 4 5 25 26 5 25 26 5 25 26 12 27 12 27 13 28 13 28 10 29 10 29 11 30 11 30 9 29 9 29 9 30 9 30 19 32 19 32 20 33 20 33 21 36 21 36 21 37 21 37 39 40 41 39 40 41 39 40 41 20 38 20 38 19 38 19 38 77.5881 -163.6711 -46.9672 -136.0158 46.1519 71.0223 -110.5098 16.397 -164.6085 -1.3246 177.6706 81.0578 -43.356 -159.0417 -73.6456 164.2599 48.3648 93.5788 -28.5157 -144.4108 175.7922 -5.2061 8.4961 -172.5022 -64.0299 56.9933 173.3459 179.038 -59.9389 56.4138 61.8266 -177.1503 -60.7976 -179.411 0.4175 -1.4851 178.3434 -179.9885 -0.5785 2.2231 -178.367 -179.9111 -0.6015 1.631 -179.0593 -179.3697 0.3082 -0.891 178.7868 -0.4378 -179.7463 179.7356 0.4271 -1.0493 179.2742 179.5282 -0.1482 179.2258 -0.4165 0.2689 -179.3733 -179.1259 0.921 -0.0957 179.9512 -0.0968 179.906 179.5508 -0.4463 -0.2542 -179.8547 179.6982 0.0977 -64.4025 57.7735 176.5092 59.6645 -178.1595 -59.4239 179.069 -58.755 59.9806 -0.2463 179.8167 179.7509 -0.1862 0.423 -179.6399 -179.9799 -0.0427 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 620 A 598 A 944 620 1841.9716411034 41 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 598 RedAO= T EigKep= 1.10D-06 NBF= 598 NBsUse= 597 1.00D-06 EigRej= 6.91D-07 NBFU= 597 Berny optimization. local minimum Step number 21 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00121 0.00299 0.00462 0.00631 0.00936 0.01377 0.01695 0.02188 0.02217 0.02225 0.02230 0.02234 0.02240 0.02248 0.02253 0.02259 0.02261 0.02264 0.02268 0.02274 0.02277 0.02279 0.02287 0.02290 0.02310 0.02586 0.03379 0.03853 0.04601 0.05298 0.05456 0.05592 0.05740 0.05914 0.05984 0.06794 0.07616 0.09698 0.10461 0.11682 0.11857 0.13638 0.14074 0.15114 0.15272 0.15617 0.15927 0.15972 0.15987 0.15996 0.16000 0.16002 0.16004 0.16008 0.16046 0.16116 0.16224 0.21771 0.21909 0.22011 0.22025 0.22687 0.23062 0.23161 0.23632 0.24452 0.24691 0.24863 0.24883 0.26554 0.27469 0.28366 0.30056 0.31059 0.32428 0.34521 0.34606 0.34618 0.34715 0.34738 0.34798 0.34845 0.34996 0.35153 0.35684 0.35699 0.35724 0.35740 0.35745 0.35762 0.35818 0.35873 0.35969 0.38104 0.40167 0.42933 0.43219 0.43342 0.43371 0.44215 0.46800 0.47346 0.47370 0.47674 0.47862 0.47918 0.48179 0.49122 0.49936 0.51534 0.52810 0.54057 0.56612 0.60342 0.70254 1.03496 1.52437 -6.34290905e-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 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 2.71264 2.59938 2.62342 2.60804 2.56428 2.74279 2.29717 2.75252 2.57430 1.90523 2.88906 2.06267 2.06437 2.06326 2.06521 2.63921 2.63964 2.62855 2.62676 2.63012 2.04742 2.62960 2.04520 2.04711 2.04610 2.63739 2.63921 2.63793 2.04371 2.62693 2.04702 2.86959 2.06208 2.05991 2.63071 2.04953 2.63984 2.04898 2.04757 2.06131 2.06128 2.06718 2.06106 2.06466 2.02924 2.10529 2.07694 2.03899 1.95038 1.83695 1.94942 1.91406 1.91921 1.89114 1.98992 1.88084 1.89312 1.91217 1.89551 1.88997 2.04327 2.14664 2.09268 2.09295 2.08590 2.10393 2.09739 2.07138 2.11437 2.09016 2.10289 2.09003 2.08660 2.08302 2.11340 2.09433 2.08038 2.10846 2.15813 2.02092 2.10413 2.17711 1.92938 2.17660 2.07765 2.10915 2.09634 2.08779 2.07312 2.12228 1.95482 1.89663 1.81337 1.94379 1.94184 1.90846 2.11183 2.07520 2.09615 2.10402 2.08335 2.09582 2.08094 2.10180 2.10045 1.92783 1.93052 1.90959 1.91147 1.89313 1.89052 1.35393 -2.85285 -0.80438 -2.32722 0.85131 1.54094 -1.63096 0.00450 -3.14014 -0.03156 3.09540 1.42686 -0.72796 -2.75862 -1.26784 2.88879 0.84632 1.49121 -0.63534 -2.67781 2.98630 -0.16992 0.21925 -2.93697 -1.14639 0.96278 3.02395 3.10671 -1.06730 0.99387 1.02886 3.13804 -1.08398 3.13775 0.00677 -0.03958 3.11262 -3.13339 -0.00781 0.04615 -3.11146 -3.13664 -0.01445 0.03557 -3.12543 -3.14007 0.00709 -0.02897 3.11819 -0.00118 -3.12302 3.12954 0.00770 -0.01210 3.12383 -3.13779 -0.00186 -3.14049 0.01170 0.00429 -3.12671 -3.14011 0.00135 -0.00146 3.14000 -0.00404 3.13455 3.12704 -0.01755 -0.00171 3.14140 3.14002 -0.00006 -1.09339 1.02577 3.10699 1.03466 -3.12937 -1.04815 -3.11445 -0.99529 1.08593 0.00094 3.14099 -3.13762 0.00243 0.00197 -3.13808 -3.14114 0.00199 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00001 0.00000 0.00002 -0.00000 -0.00001 0.00002 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00002 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 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 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 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0.00001 0.00003 0.00002 0.00001 -0.00002 -0.00004 -0.00001 -0.00010 0.00007 0.00009 0.00017 0.00028 -0.00020 -0.00019 -0.00015 -0.00016 0.00013 0.00011 -0.00005 -0.00003 -0.00004 0.00002 0.00002 0.00004 0.00015 0.00015 0.00016 0.00002 0.00001 -0.00010 -0.00011 0.00004 0.00006 -0.00003 -0.00007 -0.00005 -0.00014 -0.00008 -0.00005 -0.00014 0.00018 0.00007 0.00008 -0.00003 -0.00019 -0.00000 -0.00008 0.00011 -0.00008 0.00002 -0.00009 0.00001 0.00008 -0.00000 0.00009 0.00001 0.00001 -0.00010 0.00012 0.00001 -0.00000 0.00008 -0.00019 -0.00011 -0.00003 0.00011 -0.00003 0.00011 -0.00001 -0.00002 -0.00001 -0.00002 0.00006 0.00006 -0.00008 -0.00008 0.00002 -0.00002 0.00003 -0.00001 0.00020 0.00022 0.00023 0.00017 0.00018 0.00020 0.00020 0.00021 0.00023 -0.00005 -0.00002 -0.00005 -0.00002 0.00001 -0.00002 0.00005 0.00002 -0.00001 0.00005 0.00001 -0.00002 0.00001 -0.00005 0.00001 -0.00006 -0.00009 -0.00002 0.00001 0.00000 -0.00000 -0.00001 0.00002 -0.00005 0.00000 -0.00002 0.00001 0.00002 -0.00000 -0.00003 0.00000 -0.00000 -0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00000 0.00002 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00011 0.00003 -0.00002 0.00013 0.00015 0.00014 0.00013 -0.00003 -0.00004 -0.00010 -0.00001 0.00004 0.00003 -0.00002 0.00007 -0.00004 -0.00007 0.00002 0.00009 -0.00013 0.00003 0.00000 -0.00004 0.00003 -0.00002 0.00002 0.00000 0.00000 -0.00006 0.00006 -0.00001 0.00000 0.00001 -0.00003 -0.00001 0.00004 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00004 0.00002 0.00004 -0.00001 -0.00072 -0.00078 -0.00077 0.00096 0.00113 -0.00023 -0.00038 0.00021 0.00018 0.00016 0.00020 -0.00007 -0.00007 -0.00008 0.00026 0.00030 0.00025 0.00151 0.00155 0.00150 0.00045 0.00049 -0.00078 -0.00073 -0.00026 -0.00030 -0.00033 -0.00024 -0.00028 -0.00031 -0.00023 -0.00026 -0.00029 0.00016 0.00011 0.00000 -0.00005 -0.00015 -0.00014 0.00002 0.00003 -0.00019 -0.00012 -0.00003 0.00003 0.00020 0.00010 0.00005 -0.00005 0.00001 -0.00005 0.00006 0.00000 -0.00004 0.00006 -0.00005 0.00005 -0.00003 -0.00003 -0.00001 0.00000 0.00003 0.00004 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00008 -0.00006 -0.00010 -0.00007 -0.00005 -0.00009 -0.00008 -0.00007 -0.00011 0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00002 0.00000 -0.00001 2.71263 2.59943 2.62343 2.60802 2.56430 2.74274 2.29718 2.75247 2.57421 1.90521 2.88906 2.06267 2.06437 2.06325 2.06523 2.63916 2.63964 2.62853 2.62677 2.63013 2.04742 2.62957 2.04520 2.04710 2.04610 2.63738 2.63919 2.63791 2.04370 2.62692 2.04701 2.86961 2.06209 2.05991 2.63071 2.04953 2.63983 2.04898 2.04757 2.06131 2.06128 2.06718 2.06094 2.06470 2.02922 2.10542 2.07709 2.03912 1.95052 1.83692 1.94937 1.91396 1.91921 1.89118 1.98995 1.88082 1.89320 1.91213 1.89544 1.88999 2.04336 2.14652 2.09271 2.09295 2.08586 2.10397 2.09737 2.07140 2.11437 2.09016 2.10283 2.09008 2.08659 2.08302 2.11341 2.09430 2.08037 2.10850 2.15811 2.02092 2.10415 2.17710 1.92938 2.17661 2.07764 2.10914 2.09635 2.08778 2.07312 2.12228 1.95483 1.89664 1.81337 1.94377 1.94183 1.90847 2.11183 2.07521 2.09615 2.10403 2.08333 2.09582 2.08094 2.10180 2.10045 1.92783 1.93050 1.90955 1.91149 1.89317 1.89051 1.35321 -2.85364 -0.80516 -2.32626 0.85244 1.54071 -1.63134 0.00471 -3.13996 -0.03141 3.09560 1.42679 -0.72802 -2.75871 -1.26758 2.88909 0.84657 1.49273 -0.63378 -2.67631 2.98675 -0.16943 0.21847 -2.93771 -1.14666 0.96249 3.02362 3.10646 -1.06758 0.99356 1.02863 3.13777 -1.08427 3.13791 0.00688 -0.03958 3.11257 -3.13354 -0.00795 0.04616 -3.11144 -3.13683 -0.01458 0.03554 -3.12540 -3.13987 0.00720 -0.02892 3.11814 -0.00117 -3.12307 3.12960 0.00770 -0.01214 3.12389 -3.13784 -0.00181 -3.14053 0.01167 0.00429 -3.12671 -3.14008 0.00139 -0.00146 3.14001 -0.00404 3.13455 3.12703 -0.01756 -0.00170 3.14139 3.14002 -0.00007 -1.09346 1.02570 3.10689 1.03459 -3.12943 -1.04824 -3.11453 -0.99536 1.08583 0.00095 3.14101 -3.13761 0.00245 0.00196 -3.13810 -3.14114 0.00198 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000006 0.001649 0.000397 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.883822e-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 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 16 16 17 17 18 18 18 19 19 20 20 21 22 22 22 6 8 9 14 15 18 15 7 15 31 7 23 24 25 26 10 11 12 13 12 27 13 28 29 30 16 17 19 32 20 33 22 34 35 21 36 21 37 38 39 40 41 1.4355 1.3755 1.3883 1.3801 1.357 1.4514 1.2156 1.4566 1.3623 1.0082 1.5288 1.0915 1.0924 1.0918 1.0929 1.3966 1.3968 1.391 1.39 1.3918 1.0834 1.3915 1.0823 1.0833 1.0828 1.3956 1.3966 1.3959 1.0815 1.3901 1.0832 1.5185 1.0912 1.0901 1.3921 1.0846 1.3969 1.0843 1.0835 1.0908 1.0908 1.0939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 6 9 15 7 7 15 1 1 1 7 7 23 5 5 5 6 6 25 1 1 10 2 2 12 8 8 12 8 8 13 9 9 10 9 9 11 2 2 16 3 3 4 14 14 19 14 14 20 3 3 3 22 22 34 16 16 21 17 17 21 19 19 20 18 18 18 39 39 40 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 8 14 18 15 31 31 7 23 24 23 24 24 6 25 26 25 26 26 10 11 11 12 13 13 12 27 27 13 28 28 10 29 29 11 30 30 16 17 17 4 5 5 19 32 32 20 33 33 22 34 35 34 35 35 21 36 36 21 37 37 20 38 38 39 40 41 40 41 41 118.0898 118.2966 116.2669 120.6242 118.9997 116.8254 111.7488 105.2495 111.6933 109.6677 109.9629 108.3542 114.0138 107.7641 108.4681 109.5593 108.6047 108.2872 117.0708 122.9937 119.9019 119.9173 119.5131 120.5466 120.1715 118.6811 121.1446 119.7572 120.4867 119.7498 119.5534 119.3482 121.0888 119.9964 119.1969 120.8059 123.6518 115.7903 120.5577 124.7391 110.5451 124.7101 119.0407 120.8451 120.1114 119.6217 118.7808 121.5975 112.0029 108.6688 103.8982 111.3707 111.2594 109.3467 120.999 118.9002 120.1006 120.5517 119.3669 120.0814 119.2288 120.4244 120.3468 110.4567 110.6104 109.4114 109.5193 108.4686 108.3185 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 8 8 8 6 6 14 14 9 9 18 18 15 15 15 15 15 15 31 31 31 7 7 31 31 1 1 1 23 23 23 24 24 24 1 1 11 11 1 1 10 10 2 2 13 13 2 2 12 12 8 8 27 27 8 8 28 28 2 2 17 17 2 2 16 16 14 14 32 32 14 14 33 33 3 3 3 34 34 34 35 35 35 16 16 36 36 17 17 37 1 1 1 1 1 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 6 6 6 8 8 9 9 14 14 15 15 18 18 18 7 7 7 7 7 7 15 15 15 15 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 7 23 24 10 11 12 13 16 17 4 5 22 34 35 6 25 26 6 25 26 3 4 3 4 5 25 26 5 25 26 5 25 26 12 27 12 27 13 28 13 28 10 29 10 29 11 30 11 30 9 29 9 29 9 30 9 30 19 32 19 32 20 33 20 33 21 36 21 36 21 37 21 37 39 40 41 39 40 41 39 40 41 20 38 20 38 19 38 19 77.5744 -163.4563 -46.0878 -133.3399 48.7765 88.2891 -93.4469 0.258 -179.9168 -1.8084 177.3533 81.7533 -41.7088 -158.0575 -72.6419 165.5157 48.4908 85.4402 -36.4022 -153.427 171.1022 -9.7357 12.5619 -168.276 -65.6835 55.1634 173.2597 178.0012 -61.1518 56.9445 58.9493 179.7962 -62.1075 179.7798 0.3878 -2.2678 178.3402 -179.5299 -0.4477 2.644 -178.2738 -179.7162 -0.828 2.038 -179.0738 -179.9128 0.4064 -1.66 178.6592 -0.0675 -178.9359 179.3092 0.4409 -0.6931 178.9825 -179.7822 -0.1065 -179.9369 0.6701 0.2459 -179.1471 -179.9149 0.0775 -0.0839 179.9085 -0.2313 179.5967 179.1663 -1.0058 -0.0978 179.9887 179.91 -0.0035 -62.6465 58.772 178.0176 59.2816 -179.2998 -60.0543 -178.4446 -57.0261 62.2195 0.0537 179.9652 -179.7722 0.1393 0.1128 -179.7987 -179.9743 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0456834782 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.1861999999998 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5.080624 7.388351 6.746484 0.000000 5.709961 3.693189 2.722672 3.895799 4.522573 5.672012 5.652845 4.682421 3.547259 5.081581 3.684083 4.601878 2.979790 3.358070 3.561171 2.858308 4.265928 2.159133 3.466772 4.686337 4.352433 1.090784 6.710240 5.074025 6.471776 6.076112 6.052935 3.850594 5.312418 2.548406 4.518309 2.636976 4.967340 3.072524 2.494995 3.713163 5.613617 5.111721 1.781784 0.000000 6.905494 5.420548 3.396370 3.999346 5.339707 6.542536 6.408079 6.085612 5.304385 6.664118 5.052629 6.323978 4.588370 4.955290 4.089828 4.330769 5.639160 2.146321 4.500005 5.760726 5.241026 1.093907 7.500654 5.795997 7.334636 6.547101 7.595765 4.913111 7.048050 4.026945 5.581016 4.151848 6.355332 2.499500 2.511111 4.466318 6.557272 5.728451 1.772702 1.771015 0.000000 C17H19NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.1861999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.3574,-1.7942,-.0936;2.137,-1.9019,.6238;-.657,1.9446,-.4881;-2.6367,2.3685,.5606;-2.5042,.8933,-1.1788;-4.0724,-.5674,.1168;-3.8717,.411,-1.0406;-2.0008,-1.8003,.1332;.7591,-1.8735,.4577;-1.1962,-2.3954,-.8409;-1.4214,-1.284,1.2946;.1857,-2.4334,-.6793;-.0389,-1.3161,1.4499;2.8808,-.8647,.0987;-1.9894,1.7849,-.2868;2.3246,.2162,-.5869;4.2612,-.947,.2945;.0088,2.9166,.3596;3.1685,1.2129,-1.0796;5.0863,.0565,-.2002;4.5462,1.1433,-.8919;.3556,2.3409,1.7213;-5.1238,-.8545,.177;-3.791,-.0926,1.0596;-4.1513,-.0711,-1.9795;-4.5283,1.2712,-.8879;-1.669,-2.8137,-1.7215;-2.0387,-.8458,2.0681;.8252,-2.876,-1.4334;.4292,-.9059,2.3359;-1.8433,.3443,-1.7063;1.2551,.2915,-.7292;4.662,-1.7978,.8319;-.6302,3.7964,.4508;.9073,3.1792,-.1989;2.7344,2.0485,-1.6178;6.1574,-.0114,-.0457;5.1927,1.922,-1.2789;-.5511,2.0574,2.2575;1.0042,1.4702,1.6163;.8853,3.0951,2.3107; 0.4637181 0.2058471 0.1627373 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= 619 619 619 619 619 MxSgAt= 41 MxSgA2= 41. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 598 RedAO= T EigKep= 1.14D-06 NBF= 598 NBsUse= 597 1.00D-06 EigRej= 7.26D-07 NBFU= 597 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= 619 619 619 619 619 MxSgAt= 41 MxSgA2= 41. 1 1.23617313e-03 2.52560972e-01 -6.44187612e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006629282 -0.009021913 -0.004159577 0.004492363 -0.006002553 0.009886244 0.010657866 -0.003851418 -0.006640633 -0.009123031 0.006269280 0.010230356 0.001667399 -0.002295076 -0.005102127 -0.009002944 0.006306055 0.003448044 -0.007309484 -0.001474937 -0.004057015 0.008182250 0.000871730 0.002177367 -0.007598635 0.000035525 -0.001770987 -0.000682903 -0.003399776 -0.004220856 -0.003247796 0.001882951 0.004288423 0.002778560 -0.003108831 -0.002950523 0.000629672 0.002047715 0.004906031 0.004783942 0.002926719 -0.003856846 -0.001660876 -0.003527341 -0.003835250 -0.006060507 0.002166275 -0.001057336 0.002768193 -0.002800707 0.003269645 0.005316421 0.010300029 0.004123221 -0.002021039 0.003615950 -0.003392286 0.005420580 -0.000856085 0.000815011 0.003456192 0.003262904 -0.002696900 0.001385137 -0.001707780 0.003915868 -0.000508467 -0.001105736 -0.000408887 0.001494041 0.000217003 0.000167247 0.000330697 -0.001699792 -0.000648937 -0.000319876 0.001869620 0.001129227 -0.001468949 -0.000029831 -0.000517001 -0.001039446 0.000192184 -0.000600592 0.001426213 0.000434821 0.000181166 0.001387430 0.000334040 0.000107632 0.002556373 0.000073867 0.000176515 -0.000666565 -0.000803460 0.000833138 -0.001047949 -0.000955142 0.000804831 -0.002391660 -0.001108556 -0.000727257 0.000706896 -0.000580434 -0.001382438 -0.000581792 0.001170317 -0.001039459 0.001598778 -0.000144391 0.000189558 0.000952471 0.000866905 -0.000780547 -0.002107933 -0.000918074 -0.000529589 0.000628177 -0.001607481 -0.001140895 0.000849483 0.002155425 0.000866414 0.010657866 0.003670033 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1015.22996556056 -1015.22997201431 -0.000006453747 -1015.22997199390 0.000000020407 -1015.22997208856 -0.000000094653 -1015.22997209381 -0.000000005255 -1015.22997209512 -0.000000001311 -1015.22997209509 0.000000000035 -1015.22997209530 -0.000000000215 -1015.22997209519 0.000000000116 -1015.22997210 9 1.011094747625e+03 -6.065480572227e+03 2.190471874834e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414796934 LenY= 1414411914 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) PT143234.600S 2024-09-20T23:37:03.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.072549 0.015814 -0.064172 -0.314682 -0.179204 -0.067919 -0.244988 -0.420171 -0.507990 -0.197516 0.247412 0.191825 0.030905 -0.786019 0.049215 1.109220 -0.416131 -0.201070 -0.362913 -0.220523 -0.078420 -0.428381 0.154288 0.167326 0.159430 0.174493 0.132531 0.127843 0.130841 0.140891 0.254927 0.181354 0.125781 0.169421 0.161694 0.123953 0.126582 0.121462 0.172008 0.153024 0.140409 -0.00000 -19.16667 -19.16605 -19.15587 -19.10232 -14.34703 -10.32394 -10.24487 -10.24302 -10.23935 -10.23675 -10.23165 -10.22267 -10.19080 -10.19047 -10.18874 -10.18746 -10.18226 -10.18179 -10.17653 -10.17622 -10.17437 -10.16510 -1.11337 -1.08566 -1.07134 -1.02300 -0.94101 -0.87477 -0.85840 -0.79270 -0.77381 -0.76967 -0.75805 -0.75360 -0.72844 -0.68063 -0.64785 -0.63949 -0.62565 -0.61696 -0.59718 -0.58700 -0.55848 -0.55570 -0.53801 -0.51681 -0.50580 -0.50175 -0.49088 -0.48104 -0.47562 -0.46725 -0.45945 -0.45530 -0.45015 -0.44349 -0.43931 -0.42982 -0.42935 -0.41693 -0.41021 -0.40423 -0.39713 -0.39425 -0.38542 -0.38045 -0.37664 -0.37100 -0.35959 -0.34768 -0.34153 -0.33666 -0.31471 -0.30882 -0.29221 -0.27749 -0.27514 -0.26250 -0.23560 -0.23324 -0.03650 -0.01917 -0.01713 -0.00728 -0.00472 0.00440 0.00598 0.01183 0.01772 0.02516 0.02957 0.03196 0.03337 0.03736 0.03946 0.04568 0.04837 0.05569 0.05848 0.06072 0.06456 0.06528 0.07286 0.07873 0.08148 0.08504 0.08990 0.09547 0.09778 0.09955 0.10339 0.10550 0.11240 0.11414 0.11782 0.11959 0.12364 0.12743 0.12777 0.13099 0.13570 0.13725 0.14333 0.14521 0.14676 0.14799 0.15129 0.15606 0.15932 0.16136 0.16584 0.16607 0.17244 0.17550 0.17844 0.17935 0.18293 0.18586 0.18877 0.19278 0.19374 0.19601 0.19981 0.20124 0.20363 0.20573 0.20697 0.21027 0.21335 0.21585 0.21723 0.21867 0.22269 0.22818 0.22993 0.23040 0.23489 0.23556 0.23922 0.24111 0.24595 0.24637 0.25336 0.25522 0.25974 0.26168 0.26434 0.26610 0.26928 0.27134 0.27505 0.27612 0.28096 0.28211 0.28524 0.29276 0.29761 0.30048 0.30252 0.30639 0.31212 0.31312 0.31956 0.32276 0.32443 0.33433 0.33541 0.33857 0.34302 0.34534 0.34588 0.35010 0.35609 0.35980 0.37026 0.37102 0.37606 0.37987 0.38497 0.39037 0.39357 0.39847 0.40487 0.40702 0.41691 0.42266 0.43703 0.44246 0.44627 0.45176 0.46440 0.47723 0.48701 0.50151 0.50396 0.50955 0.51284 0.52337 0.52743 0.53202 0.53758 0.54881 0.55293 0.56014 0.56526 0.57149 0.57301 0.57714 0.57836 0.58444 0.59426 0.59890 0.60342 0.60917 0.61340 0.62392 0.62582 0.62957 0.63664 0.64573 0.64992 0.65988 0.66657 0.66904 0.67400 0.67894 0.68198 0.68447 0.69649 0.69762 0.70150 0.70621 0.70742 0.71240 0.71580 0.71885 0.72468 0.72791 0.73314 0.73555 0.74189 0.74574 0.74805 0.75108 0.75759 0.76559 0.77219 0.77823 0.78468 0.78779 0.79292 0.80310 0.81132 0.81836 0.83198 0.84224 0.84603 0.85683 0.86039 0.86488 0.87205 0.87828 0.88906 0.89172 0.90421 0.91707 0.92647 0.93999 0.94793 0.95178 0.96331 0.97689 0.98620 0.98738 0.99442 1.00790 1.01708 1.02080 1.02543 1.03128 1.03432 1.04061 1.06407 1.07011 1.07603 1.08468 1.09110 1.09542 1.10113 1.11626 1.12715 1.13397 1.13711 1.14487 1.15968 1.17007 1.17990 1.18661 1.19674 1.19988 1.21856 1.24291 1.24969 1.25446 1.26973 1.27894 1.28255 1.29820 1.30968 1.31613 1.32405 1.33803 1.35843 1.36946 1.38542 1.39748 1.40735 1.42258 1.44436 1.45961 1.48024 1.48949 1.49590 1.50311 1.50805 1.51241 1.51921 1.53322 1.54474 1.55939 1.56135 1.56885 1.57323 1.57679 1.58013 1.59124 1.59495 1.60118 1.60963 1.61506 1.61858 1.62506 1.63283 1.64274 1.64855 1.65647 1.66439 1.66938 1.67535 1.67817 1.68965 1.69357 1.69570 1.70924 1.72179 1.73200 1.73768 1.74211 1.75397 1.76015 1.76758 1.77363 1.77594 1.78489 1.79206 1.80387 1.81095 1.82430 1.83167 1.85107 1.85391 1.87345 1.87580 1.89798 1.90596 1.90945 1.91967 1.92097 1.92811 1.93151 1.93843 1.95130 1.96146 1.96337 1.97098 1.97664 1.98336 1.98449 1.99446 2.00565 2.01412 2.02586 2.03930 2.06437 2.06721 2.07182 2.07927 2.09492 2.09811 2.10929 2.11651 2.11797 2.13128 2.13895 2.17514 2.18741 2.20956 2.21418 2.22832 2.23989 2.26749 2.27837 2.30020 2.31154 2.32949 2.34389 2.34673 2.35196 2.39201 2.39681 2.40916 2.42052 2.43597 2.43866 2.46363 2.48951 2.49253 2.49452 2.51153 2.52775 2.53410 2.56475 2.58297 2.60097 2.61816 2.62605 2.63801 2.63963 2.64947 2.65996 2.66621 2.67815 2.68030 2.68234 2.68496 2.69634 2.70460 2.71528 2.73276 2.74161 2.74366 2.74998 2.75656 2.76502 2.76826 2.77837 2.78939 2.79957 2.80418 2.81407 2.81677 2.82616 2.83169 2.83997 2.84277 2.85809 2.86914 2.87806 2.88686 2.90090 2.90731 2.91997 2.93207 2.93671 2.93953 2.94655 2.95888 2.96508 2.98053 3.00805 3.00997 3.05230 3.08900 3.09239 3.10277 3.11204 3.11923 3.13230 3.13854 3.15104 3.16362 3.17028 3.19828 3.21337 3.24738 3.28482 3.30817 3.31279 3.33526 3.34853 3.36627 3.38178 3.38590 3.41360 3.42019 3.43043 3.49163 3.52512 3.53483 3.54770 3.60802 3.62569 3.63753 3.65979 3.67520 3.69824 3.75277 3.82086 3.83590 3.83931 3.84596 3.85900 3.90110 3.98459 3.98514 3.99990 4.01486 4.03294 4.05013 4.12796 4.13411 4.14026 4.15743 4.17117 4.17825 4.20305 4.24644 4.25779 4.28264 4.83234 4.83575 4.85213 4.91739 5.10937 5.13204 5.14261 5.17063 5.24092 5.39296 5.43381 5.46040 5.71467 5.76314 5.89068 5.90359 23.61031 23.63774 23.83407 23.85804 23.88240 23.89797 23.93876 23.95425 23.97506 23.98352 23.99693 24.05349 24.07482 24.09923 24.10092 24.18707 24.19672 35.60973 49.92087 49.96665 50.00008 50.03948 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.084294 -0.001214 -0.068283 -0.313283 -0.155904 -0.061298 -0.264924 -0.417369 -0.456814 -0.196037 0.289619 0.074006 0.033726 -0.835237 0.022433 1.001237 -0.181756 -0.136417 -0.429173 -0.190043 -0.122443 -0.472310 0.158172 0.165714 0.163022 0.178048 0.136882 0.129804 0.135662 0.144821 0.258481 0.205516 0.126401 0.170702 0.151665 0.123572 0.128144 0.122874 0.172234 0.153576 0.140489 -0.00000 -2.42038595e-02 2.23845055e-01 -4.54645595e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0615 0.5690 -1.1556 1.2895 -123.8251 -136.9053 -127.1768 6.4158 4.0748 0.9058 5.4773 -7.6029 2.1256 6.4158 4.0748 0.9058 -27.4618 32.3639 3.8613 29.9632 1.7302 -11.5695 -24.6011 -1.9887 -17.3621 -0.2862 -5481.8066 -2407.4998 -762.8140 -2.4923 78.5078 18.9143 25.8718 32.2101 15.0825 -1515.6587 -1160.0256 -519.3591 -70.1486 13.7095 15.5485 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1015.2299721 5.436E-9 7.394E-6 3.2448082,-4.8990961,1.6542879,5.419942,2.5635899,1.8219817 C01 [X(C17H19N1O4)] -0.0065204 0.1753506 -0.4760301 -0.000021021 -0.000008193 0.000021654 0.000006888 0.000005483 -0.000003034 0.000004050 0.000006029 -0.000005298 0.000011563 -0.000000768 -0.000012310 0.000001697 -0.000005371 0.000035764 0.000008270 0.000006506 -0.000012464 0.000006669 0.000006612 -0.000007844 0.000032277 0.000003616 -0.000011201 -0.000017116 -0.000000400 -0.000009553 -0.000009887 0.000007897 0.000005901 0.000001734 -0.000006457 0.000000801 0.000006494 0.000004001 0.000005932 -0.000000936 0.000002364 0.000001699 0.000000295 0.000006849 0.000000373 -0.000019999 -0.000016713 -0.000005085 -0.000000225 -0.000010029 0.000006300 0.000000319 0.000003569 -0.000000603 -0.000001207 0.000002096 0.000003050 0.000008127 -0.000003587 0.000004030 -0.000006380 -0.000004915 0.000001137 -0.000007723 -0.000001578 -0.000000988 -0.000001021 -0.000004639 -0.000000521 0.000000712 -0.000001254 -0.000003056 0.000002473 0.000000027 -0.000001437 0.000002047 -0.000000247 0.000002997 -0.000001181 -0.000000086 -0.000000590 0.000001383 -0.000000456 0.000001851 -0.000003195 -0.000001092 -0.000001581 -0.000000937 -0.000000040 0.000001754 0.000000735 -0.000000656 -0.000000513 -0.000006403 0.000011961 -0.000012188 0.000000686 0.000001850 0.000001162 -0.000000252 0.000000938 0.000000345 0.000000821 -0.000000362 -0.000001066 -0.000000491 -0.000003799 0.000001262 0.000001718 -0.000002596 -0.000000833 -0.000001960 -0.000000527 0.000000878 -0.000001493 -0.000001526 0.000000996 0.000001792 0.000000388 -0.000002036 0.000001897 0.000004641 -0.000001767 -0.000001221 0.000000463 -0.000003917 282.1861999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.2596,-1.9798,-.1134;2.18,-1.7317,.9188;-.7128,1.8343,-.7409;-2.7702,2.2592,.1455;-2.4647,.625,-1.4215;-4.0411,-.7764,-.0716;-3.8147,.0894,-1.3111;-1.9204,-1.8931,.1887;.8149,-1.7911,.6735;-1.0316,-2.5412,-.6718;-1.4372,-1.2333,1.3211;.3381,-2.4914,-.4297;-.0668,-1.1783,1.5562;2.9065,-.7157,.3316;-2.0464,1.6273,-.5992;2.3446,.2605,-.4924;4.2747,-.7067,.6121;-.145,2.9197,.0376;3.171,1.2446,-1.0376;5.082,.283,.0632;4.5363,1.2653,-.7667;.1437,2.5028,1.469;-5.0801,-1.1098,-.0411;-3.8397,-.1952,.8312;-4.0142,-.4986,-2.2092;-4.5179,.9256,-1.2855;-1.4302,-3.0698,-1.5294;-2.1199,-.7518,2.0091;1.0419,-2.9743,-1.0968;.3272,-.6574,2.4198;-1.7485,.0605,-1.8514;1.2836,.2659,-.7016;4.6801,-1.4772,1.2564;-.8277,3.7701,.0012;.7731,3.1707,-.4938;2.7331,1.9983,-1.683;6.1436,.2862,.2838;5.1692,2.0333,-1.1953;-.7802,2.2285,1.9799;.8364,1.6605,1.4913;.6015,3.3388,2.0058; Gaussian 16 GINC-HAMILTON25 ALCAMI Optimization Fenoxycarb CONF12 gas EM64L-G16RevC.01 117 C1[X(C17H19NO4)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.1861999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.2596,-1.9798,-.1134;2.18,-1.7317,.9188;-.7128,1.8343,-.7409;-2.7702,2.2592,.1455;-2.4647,.625,-1.4215;-4.0411,-.7764,-.0716;-3.8147,.0894,-1.3111;-1.9204,-1.8931,.1887;.8149,-1.7911,.6735;-1.0316,-2.5412,-.6718;-1.4372,-1.2333,1.3211;.3381,-2.4914,-.4297;-.0668,-1.1783,1.5562;2.9065,-.7157,.3316;-2.0464,1.6273,-.5992;2.3446,.2605,-.4924;4.2747,-.7067,.6121;-.145,2.9197,.0376;3.171,1.2447,-1.0376;5.082,.283,.0632;4.5363,1.2653,-.7667;.1437,2.5028,1.469;-5.0801,-1.1098,-.0411;-3.8397,-.1952,.8312;-4.0142,-.4986,-2.2092;-4.5179,.9256,-1.2855;-1.4302,-3.0698,-1.5294;-2.1199,-.7518,2.0091;1.0419,-2.9743,-1.0968;.3272,-.6574,2.4198;-1.7485,.0605,-1.8514;1.2836,.2659,-.7016;4.6801,-1.4772,1.2564;-.8277,3.7701,.0012;.7731,3.1707,-.4938;2.733,1.9983,-1.683;6.1436,.2862,.2838;5.1692,2.0333,-1.1953;-.7802,2.2285,1.9799;.8364,1.6605,1.4913;.6015,3.3388,2.0058; Optimization Fenoxycarb CONF12 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 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 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 16 16 17 17 18 18 18 19 19 20 20 21 22 22 22 6 8 9 14 15 18 15 7 15 31 7 23 24 25 26 10 11 12 13 12 27 13 28 29 30 16 17 19 32 20 33 22 34 35 21 36 21 37 38 39 40 41 1.4355 1.3755 1.3883 1.3801 1.357 1.4514 1.2156 1.4566 1.3623 1.0082 1.5288 1.0915 1.0924 1.0918 1.0929 1.3966 1.3968 1.391 1.39 1.3918 1.0834 1.3915 1.0823 1.0833 1.0828 1.3956 1.3966 1.3959 1.0815 1.3901 1.0832 1.5185 1.0912 1.0901 1.3921 1.0846 1.3969 1.0843 1.0835 1.0908 1.0908 1.0939 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 6 9 15 7 7 15 1 1 1 7 7 23 5 5 5 6 6 25 1 1 10 2 2 12 8 8 12 8 8 13 9 9 10 9 9 11 2 2 16 3 3 4 14 14 19 14 14 20 3 3 3 22 22 34 16 16 21 17 17 21 19 19 20 18 18 18 39 39 40 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 8 14 18 15 31 31 7 23 24 23 24 24 6 25 26 25 26 26 10 11 11 12 13 13 12 27 27 13 28 28 10 29 29 11 30 30 16 17 17 4 5 5 19 32 32 20 33 33 22 34 35 34 35 35 21 36 36 21 37 37 20 38 38 39 40 41 40 41 41 118.0898 118.2966 116.2669 120.6242 118.9997 116.8254 111.7488 105.2495 111.6933 109.6677 109.9629 108.3542 114.0138 107.7641 108.4681 109.5593 108.6047 108.2872 117.0708 122.9937 119.9019 119.9173 119.5131 120.5466 120.1715 118.6811 121.1446 119.7572 120.4867 119.7498 119.5534 119.3482 121.0888 119.9964 119.1969 120.8059 123.6518 115.7903 120.5577 124.7391 110.5451 124.7101 119.0407 120.8451 120.1114 119.6217 118.7808 121.5975 112.0029 108.6688 103.8982 111.3707 111.2594 109.3467 120.999 118.9002 120.1006 120.5517 119.3669 120.0814 119.2288 120.4244 120.3468 110.4567 110.6104 109.4114 109.5193 108.4686 108.3185 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 8 8 8 6 6 14 14 9 9 18 18 15 15 15 15 15 15 31 31 31 7 7 31 31 1 1 1 23 23 23 24 24 24 1 1 11 11 1 1 10 10 2 2 13 13 2 2 12 12 8 8 27 27 8 8 28 28 2 2 17 17 2 2 16 16 14 14 32 32 14 14 33 33 3 3 3 34 34 34 35 35 35 16 16 36 36 17 17 37 37 1 1 1 1 1 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 6 6 6 8 8 9 9 14 14 15 15 18 18 18 7 7 7 7 7 7 15 15 15 15 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 21 7 23 24 10 11 12 13 16 17 4 5 22 34 35 6 25 26 6 25 26 3 4 3 4 5 25 26 5 25 26 5 25 26 12 27 12 27 13 28 13 28 10 29 10 29 11 30 11 30 9 29 9 29 9 30 9 30 19 32 19 32 20 33 20 33 21 36 21 36 21 37 21 37 39 40 41 39 40 41 39 40 41 20 38 20 38 19 38 19 38 77.5744 -163.4563 -46.0878 -133.3399 48.7765 88.2891 -93.4469 0.258 -179.9168 -1.8084 177.3533 81.7533 -41.7088 -158.0575 -72.6419 165.5157 48.4908 85.4402 -36.4022 -153.427 171.1022 -9.7357 12.5619 -168.276 -65.6835 55.1634 173.2597 178.0012 -61.1518 56.9445 58.9493 179.7962 -62.1075 179.7798 0.3878 -2.2678 178.3402 -179.5299 -0.4477 2.644 -178.2738 -179.7162 -0.828 2.038 -179.0738 -179.9128 0.4064 -1.66 178.6592 -0.0675 -178.9359 179.3092 0.4409 -0.6931 178.9825 -179.7822 -0.1065 -179.9369 0.6701 0.2459 -179.1471 -179.9149 0.0775 -0.0839 179.9085 -0.2313 179.5967 179.1663 -1.0058 -0.0978 179.9887 179.91 -0.0035 -62.6465 58.772 178.0176 59.2816 -179.2998 -60.0543 -178.4446 -57.0261 62.2195 0.0537 179.9652 -179.7722 0.1393 0.1128 -179.7987 -179.9743 0.1141 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00124 0.00240 0.00253 0.00377 0.00591 0.00714 0.01005 0.01271 0.01666 0.01725 0.01742 0.01770 0.01821 0.01939 0.02012 0.02152 0.02281 0.02308 0.02452 0.02536 0.02568 0.02762 0.02825 0.02873 0.02922 0.03151 0.03558 0.04167 0.04248 0.04409 0.04479 0.04608 0.04665 0.05110 0.06342 0.07542 0.07685 0.08659 0.09710 0.09853 0.10614 0.10654 0.10816 0.10980 0.11193 0.11305 0.11571 0.11700 0.12139 0.12173 0.12397 0.12462 0.12764 0.12951 0.13959 0.15453 0.16715 0.17392 0.17725 0.18121 0.19007 0.19338 0.19570 0.20357 0.20719 0.21182 0.22088 0.22865 0.23590 0.24356 0.25682 0.26716 0.27980 0.29048 0.29539 0.30761 0.31420 0.32237 0.32911 0.33171 0.33323 0.33531 0.33586 0.33658 0.33717 0.34126 0.34546 0.35108 0.35319 0.35403 0.35543 0.35664 0.35799 0.35840 0.36001 0.36029 0.36107 0.36320 0.36566 0.38130 0.40239 0.40717 0.41104 0.45192 0.45997 0.46071 0.46271 0.46654 0.46886 0.47247 0.49480 0.50706 0.51702 0.53699 0.66947 0.82304 1.62611 Angle between quadratic step and forces= 74.60 degrees. 1 2 3 0.00070813 0.00000175 0.00000000 0.00000023 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 2.71264 2.59938 2.62342 2.60804 2.56428 2.74279 2.29717 2.75252 2.57430 1.90523 2.88906 2.06267 2.06437 2.06326 2.06521 2.63921 2.63964 2.62855 2.62676 2.63012 2.04742 2.62960 2.04520 2.04711 2.04610 2.63739 2.63921 2.63793 2.04371 2.62693 2.04702 2.86959 2.06208 2.05991 2.63071 2.04953 2.63984 2.04898 2.04757 2.06131 2.06128 2.06718 2.06106 2.06466 2.02924 2.10529 2.07694 2.03899 1.95038 1.83695 1.94942 1.91406 1.91921 1.89114 1.98992 1.88084 1.89312 1.91217 1.89551 1.88997 2.04327 2.14664 2.09268 2.09295 2.08590 2.10393 2.09739 2.07138 2.11437 2.09016 2.10289 2.09003 2.08660 2.08302 2.11340 2.09433 2.08038 2.10846 2.15813 2.02092 2.10413 2.17711 1.92938 2.17660 2.07765 2.10915 2.09634 2.08779 2.07312 2.12228 1.95482 1.89663 1.81337 1.94379 1.94184 1.90846 2.11183 2.07520 2.09615 2.10402 2.08335 2.09582 2.08094 2.10180 2.10045 1.92783 1.93052 1.90959 1.91147 1.89313 1.89052 1.35393 -2.85285 -0.80438 -2.32722 0.85131 1.54094 -1.63096 0.00450 -3.14014 -0.03156 3.09540 1.42686 -0.72796 -2.75862 -1.26784 2.88879 0.84632 1.49121 -0.63534 -2.67781 2.98630 -0.16992 0.21925 -2.93697 -1.14639 0.96278 3.02395 3.10671 -1.06730 0.99387 1.02886 3.13804 -1.08398 3.13775 0.00677 -0.03958 3.11262 -3.13339 -0.00781 0.04615 -3.11146 -3.13664 -0.01445 0.03557 -3.12543 -3.14007 0.00709 -0.02897 3.11819 -0.00118 -3.12302 3.12954 0.00770 -0.01210 3.12383 -3.13779 -0.00186 -3.14049 0.01170 0.00429 -3.12671 -3.14011 0.00135 -0.00146 3.14000 -0.00404 3.13455 3.12704 -0.01755 -0.00171 3.14140 3.14002 -0.00006 -1.09339 1.02577 3.10699 1.03466 -3.12937 -1.04815 -3.11445 -0.99529 1.08593 0.00094 3.14099 -3.13762 0.00243 0.00197 -3.13808 -3.14114 0.00199 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00001 0.00000 0.00002 -0.00000 -0.00001 0.00002 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00002 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 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 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00009 0.00002 -0.00003 0.00005 -0.00001 -0.00000 -0.00007 -0.00015 -0.00005 -0.00001 -0.00000 0.00001 -0.00001 0.00002 -0.00007 -0.00003 -0.00002 0.00000 0.00002 -0.00000 -0.00002 0.00001 -0.00000 -0.00000 -0.00003 -0.00001 -0.00000 -0.00001 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00003 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00020 0.00003 -0.00002 0.00019 0.00025 0.00024 0.00020 -0.00005 -0.00007 -0.00005 -0.00008 0.00004 -0.00002 0.00000 0.00009 0.00001 -0.00008 -0.00000 0.00016 -0.00023 0.00006 0.00002 -0.00008 0.00006 -0.00004 0.00004 0.00000 -0.00000 -0.00011 0.00011 -0.00002 0.00001 0.00001 -0.00005 -0.00001 0.00007 -0.00002 0.00000 0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00003 -0.00005 0.00001 -0.00000 -0.00000 -0.00087 -0.00086 -0.00087 0.00160 0.00175 -0.00077 -0.00091 0.00018 0.00017 0.00043 0.00049 -0.00018 -0.00020 -0.00021 0.00039 0.00039 0.00034 0.00243 0.00243 0.00238 0.00073 0.00078 -0.00127 -0.00122 -0.00045 -0.00046 -0.00050 -0.00048 -0.00048 -0.00053 -0.00045 -0.00046 -0.00050 0.00017 0.00008 0.00002 -0.00006 -0.00010 -0.00007 0.00005 0.00007 -0.00015 -0.00011 -0.00001 0.00004 0.00022 0.00012 0.00008 -0.00003 -0.00004 -0.00009 0.00005 0.00000 -0.00009 0.00001 -0.00012 -0.00001 0.00001 0.00005 0.00002 0.00007 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00006 -0.00006 -0.00000 -0.00001 -0.00001 -0.00002 0.00033 0.00037 0.00036 0.00035 0.00039 0.00038 0.00036 0.00040 0.00039 0.00000 0.00002 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00009 0.00002 -0.00003 0.00005 -0.00001 -0.00000 -0.00007 -0.00015 -0.00005 -0.00001 -0.00000 0.00001 -0.00001 0.00002 -0.00007 -0.00003 -0.00002 0.00000 0.00002 -0.00000 -0.00002 0.00001 -0.00000 -0.00000 -0.00003 -0.00001 -0.00000 -0.00001 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00003 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00020 0.00003 -0.00002 0.00019 0.00024 0.00024 0.00020 -0.00005 -0.00007 -0.00005 -0.00008 0.00004 -0.00002 0.00000 0.00009 0.00001 -0.00008 -0.00000 0.00016 -0.00023 0.00006 0.00002 -0.00008 0.00006 -0.00004 0.00004 0.00000 -0.00000 -0.00011 0.00011 -0.00002 0.00001 0.00001 -0.00005 -0.00001 0.00007 -0.00002 0.00000 0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00003 -0.00005 0.00001 -0.00000 -0.00000 -0.00087 -0.00086 -0.00087 0.00160 0.00175 -0.00077 -0.00091 0.00018 0.00017 0.00043 0.00049 -0.00018 -0.00020 -0.00021 0.00039 0.00039 0.00034 0.00243 0.00243 0.00238 0.00073 0.00078 -0.00127 -0.00122 -0.00045 -0.00046 -0.00050 -0.00048 -0.00048 -0.00053 -0.00045 -0.00046 -0.00050 0.00017 0.00008 0.00002 -0.00006 -0.00010 -0.00007 0.00005 0.00007 -0.00015 -0.00011 -0.00001 0.00004 0.00022 0.00012 0.00008 -0.00003 -0.00004 -0.00009 0.00005 0.00000 -0.00009 0.00001 -0.00012 -0.00001 0.00001 0.00005 0.00002 0.00007 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00006 -0.00006 -0.00000 -0.00001 -0.00001 -0.00002 0.00033 0.00037 0.00036 0.00035 0.00039 0.00038 0.00036 0.00040 0.00039 0.00000 0.00002 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00000 2.71265 2.59946 2.62344 2.60800 2.56433 2.74278 2.29716 2.75245 2.57416 1.90519 2.88905 2.06267 2.06438 2.06325 2.06523 2.63914 2.63961 2.62853 2.62676 2.63013 2.04742 2.62958 2.04521 2.04710 2.04610 2.63736 2.63921 2.63793 2.04370 2.62691 2.04701 2.86959 2.06208 2.05991 2.63069 2.04953 2.63984 2.04898 2.04756 2.06131 2.06127 2.06718 2.06085 2.06470 2.02922 2.10548 2.07718 2.03922 1.95058 1.83690 1.94935 1.91401 1.91914 1.89118 1.98989 1.88084 1.89322 1.91218 1.89543 1.88997 2.04343 2.14642 2.09274 2.09297 2.08582 2.10399 2.09735 2.07141 2.11437 2.09016 2.10278 2.09014 2.08658 2.08303 2.11341 2.09428 2.08037 2.10853 2.15811 2.02092 2.10414 2.17709 1.92939 2.17661 2.07764 2.10916 2.09633 2.08778 2.07312 2.12228 1.95483 1.89663 1.81335 1.94379 1.94182 1.90848 2.11183 2.07520 2.09615 2.10403 2.08334 2.09582 2.08093 2.10180 2.10045 1.92784 1.93054 1.90954 1.91149 1.89313 1.89051 1.35305 -2.85371 -0.80525 -2.32562 0.85306 1.54017 -1.63187 0.00468 -3.13997 -0.03113 3.09589 1.42668 -0.72815 -2.75883 -1.26745 2.88918 0.84667 1.49365 -0.63291 -2.67542 2.98702 -0.16914 0.21797 -2.93819 -1.14685 0.96232 3.02345 3.10623 -1.06779 0.99334 1.02840 3.13758 -1.08448 3.13792 0.00685 -0.03956 3.11256 -3.13349 -0.00789 0.04619 -3.11139 -3.13679 -0.01456 0.03556 -3.12539 -3.13985 0.00721 -0.02890 3.11816 -0.00122 -3.12311 3.12958 0.00770 -0.01219 3.12385 -3.13791 -0.00187 -3.14049 0.01175 0.00431 -3.12664 -3.14011 0.00136 -0.00147 3.13999 -0.00405 3.13454 3.12698 -0.01761 -0.00171 3.14139 3.14001 -0.00008 -1.09305 1.02614 3.10735 1.03501 -3.12898 -1.04776 -3.11409 -0.99489 1.08632 0.00094 3.14100 -3.13762 0.00245 0.00198 -3.13809 -3.14113 0.00199 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000006 0.002517 0.000708 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -6.579819e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 620 A 598 A 598 944 620 80 80 1848.7317856209 41 41 41 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0478079482 0.000000 5.542182 0.000000 4.628915 4.882515 0.000000 4.274963 6.405403 2.280128 0.000000 3.021243 5.709956 2.234853 2.284593 0.000000 1.435467 6.371464 4.282684 3.298094 2.504268 0.000000 2.454427 6.650178 3.604359 2.814383 1.456572 1.528824 0.000000 1.375531 4.168030 4.026902 4.238583 3.038047 2.410826 3.125375 0.000000 4.154019 1.388254 4.180679 5.434764 4.580614 5.016521 5.376605 2.779797 0.000000 2.364559 3.674141 4.387631 5.170548 3.555372 3.540067 3.882597 1.396610 2.404507 0.000000 2.436352 3.673478 3.766503 3.918702 3.468507 2.988073 3.785537 1.396836 2.408844 2.417998 0.000000 3.647658 2.405874 4.462452 5.706244 4.307155 4.716710 4.968251 2.416917 1.390969 1.391799 2.792877 0.000000 3.691011 2.400133 3.843202 4.595124 4.227133 4.313530 4.886255 2.411832 1.390021 2.784278 1.391523 2.415013 0.000000 6.310064 1.380113 4.555532 6.411727 5.806982 6.959624 6.965767 4.970537 2.376639 4.455091 4.484993 3.213976 3.248773 0.000000 3.836542 5.607993 1.356961 1.215607 1.362262 3.167862 2.449268 3.609734 4.636014 4.290904 3.498826 4.762267 4.054212 5.557718 0.000000 6.047304 2.446891 3.447729 5.528428 4.911788 6.483088 6.215871 4.826256 2.812243 4.390942 4.452280 3.406354 3.475992 1.395648 4.600124 0.000000 7.675427 2.352115 5.758669 7.657961 7.164329 8.344155 8.352864 6.321886 3.626312 5.759339 5.779789 4.446042 4.467955 1.396611 6.846238 2.424933 0.000000 5.807613 5.274186 1.451421 2.709190 3.574299 5.371528 4.826650 5.132071 4.849495 5.577693 4.534812 5.452742 4.371083 4.755482 2.385624 3.681119 5.745772 0.000000 7.252813 3.697023 3.939516 6.142215 5.682603 7.551983 7.085837 6.105058 4.206552 5.668134 5.739273 4.727900 4.804419 2.405809 5.249753 1.395932 2.783382 3.867504 0.000000 8.644842 3.634900 6.052537 8.097477 7.698939 9.185421 9.004302 7.333833 4.783598 6.774359 6.810406 5.517695 5.556525 2.408762 7.284251 2.793267 1.390111 5.854410 2.405955 0.000000 8.469561 4.168322 5.279957 7.430006 7.060644 8.844452 8.450952 7.251058 5.026437 6.745354 6.803303 5.643732 5.705812 2.790526 6.594801 2.426580 2.420343 5.029743 1.392113 1.396943 0.000000 5.846334 4.730723 2.462524 3.209642 4.322561 5.535310 5.405777 5.022331 4.418274 5.604107 4.059511 5.346534 3.688202 4.391547 3.136947 3.703946 5.300930 1.518524 4.126787 5.593770 5.081764 0.000000 2.018960 7.349577 5.313173 4.089033 3.428554 1.091517 2.156847 3.263381 5.977041 4.340156 3.891147 5.605054 5.262012 8.004990 4.123855 7.563561 9.386169 6.371642 8.638045 10.257579 9.931865 6.528310 0.000000 2.100767 6.213292 4.045714 2.763740 2.763691 1.092418 2.161266 2.641818 4.923098 3.955771 2.662607 4.931204 3.965720 6.784716 2.929798 6.340819 8.133447 4.897314 7.396997 8.967462 8.651252 4.853237 1.770800 0.000000 2.675002 7.047876 4.300885 3.833762 2.069808 2.155699 1.091829 3.475369 5.770639 3.928329 4.432066 5.106914 5.497477 7.375620 3.314217 6.630132 8.758336 5.630643 7.485897 9.408289 8.848955 6.310765 2.491958 3.060425 0.000000 3.376148 7.535333 3.949774 2.623105 2.079533 2.144234 1.092862 4.106711 6.297336 4.954760 4.576623 5.999108 5.684545 7.773746 2.659247 6.940145 9.141888 4.984916 7.699467 9.715432 9.075405 5.639609 2.450968 2.489288 1.770665 0.000000 2.557352 4.562649 5.018641 5.744502 3.838425 3.768515 3.964098 2.139347 3.395303 1.083447 3.390891 2.161197 3.867516 5.273762 4.827865 5.139624 6.535753 6.323109 6.326713 7.495774 7.414482 6.520855 4.402058 4.431849 3.708120 5.055346 0.000000 2.704017 4.542920 4.028658 3.600245 3.712588 2.832150 3.821485 2.157871 3.387797 3.402031 1.082273 3.875098 2.145286 5.299096 3.531124 5.216771 6.545581 4.611596 6.423538 7.531581 7.488585 4.000995 3.618575 2.157535 4.631019 4.406620 4.286044 0.000000 4.523214 2.627138 5.131142 6.592824 5.035564 5.631990 5.746233 3.405455 2.141336 2.160478 3.876025 1.083282 3.390196 3.258570 5.564236 3.539228 4.302664 6.118414 4.726073 5.317675 5.503999 6.114627 6.486123 5.938931 5.738564 6.793857 2.511537 4.958197 0.000000 4.585879 2.615347 4.156972 4.824198 4.918804 5.030241 5.624289 3.399485 2.138426 3.866881 2.156830 3.388759 1.082751 3.319201 4.468621 3.659796 4.342048 4.323625 4.864075 5.389477 5.618513 3.305280 5.958089 4.483329 6.348254 6.301577 4.950185 2.483091 4.271466 0.000000 3.076786 5.130121 2.335011 3.141007 1.008207 3.020621 2.135879 2.829795 4.046469 2.945144 3.440207 3.589864 3.996794 5.199726 2.027766 4.317450 6.552504 3.783491 5.124991 7.097221 6.490521 4.535428 3.968093 3.410968 2.360975 2.956055 3.162831 3.962440 4.191128 4.802777 0.000000 5.101936 2.723879 2.539121 4.596099 3.833639 5.462251 5.137638 3.964827 2.518348 3.638786 3.707004 2.927622 3.001253 2.159908 3.599026 1.081482 3.408549 3.103206 2.152438 3.874670 3.403402 3.318804 6.544074 5.367545 5.560952 5.867989 4.379169 4.468522 3.273164 3.392758 3.249252 0.000000 8.072642 2.535614 6.636221 8.408459 7.914460 8.849561 9.011568 6.699257 3.921531 6.121539 6.122535 4.767035 4.765764 2.140252 7.637271 3.395972 1.083234 6.640787 3.866379 2.164196 3.411058 6.038603 9.852885 8.626219 9.410600 9.840631 6.901676 6.879901 4.584225 4.579700 7.304081 4.290553 0.000000 6.244062 6.337044 2.076366 2.465136 3.820381 5.567976 4.918516 5.770734 5.837625 6.350373 5.210359 6.383758 5.242589 5.846118 2.537157 4.756613 6.815398 1.091207 4.842215 6.862142 5.969653 2.168937 6.472818 5.048272 5.767291 4.833635 7.034951 5.113615 7.084399 5.175619 4.247518 4.151052 7.710190 0.000000 6.552412 5.292187 2.013679 3.714088 4.221870 6.239752 5.586599 5.776026 5.097404 5.992800 5.251090 5.679148 4.880765 4.509640 3.215992 3.307389 5.340176 1.090060 3.123317 5.216831 4.226875 2.166686 7.265421 5.861981 6.270943 5.801862 6.698546 5.478990 6.180321 4.831374 4.227857 2.956564 6.319084 1.779628 0.000000 7.362091 4.581232 3.576127 5.804953 5.382444 7.495677 6.830457 6.348307 4.857175 5.983447 6.071155 5.240618 5.331336 3.384501 4.914835 2.142027 3.867910 3.477465 1.084566 3.392509 2.151439 4.110278 8.567402 7.371162 7.213672 7.340617 6.560625 6.689239 5.284882 5.447436 4.885446 2.462744 4.950831 4.319185 2.574922 0.000000 9.680505 4.492793 7.103320 9.130579 8.782093 10.246172 10.087123 8.353855 5.732582 7.771118 7.800876 6.475191 6.506402 3.388909 8.345929 3.877524 2.141585 6.822166 3.391342 1.084275 2.155342 6.505103 11.314793 10.009885 10.488665 10.795301 8.480161 8.505267 6.209980 6.267688 8.178917 4.958928 2.489499 7.798531 6.145464 4.293179 0.000000 9.397855 5.251619 5.902924 8.055000 7.765993 9.694710 9.192532 8.221605 6.089226 7.723301 7.787656 6.663233 6.730640 3.874051 7.251574 3.408069 3.402053 5.526880 2.153999 2.157532 1.083527 5.707395 10.782308 9.499135 9.579870 9.750628 8.348978 8.435399 6.489979 6.614716 7.223353 4.297112 4.309755 6.357017 4.594723 2.484748 2.487849 0.000000 5.313998 5.056814 2.749990 2.706659 4.120427 4.885894 4.961315 4.636395 4.517560 5.463013 3.584651 5.416157 3.506424 4.997710 2.935364 4.444095 6.003147 2.157217 5.068039 6.467121 6.061047 1.090800 5.806669 4.068754 5.953515 5.131340 6.388251 3.267679 6.313101 3.122244 4.507375 3.911696 6.638569 2.508810 3.069084 5.080624 7.388351 6.746484 0.000000 5.709961 3.693189 2.722672 3.895799 4.522573 5.672012 5.652845 4.682421 3.547259 5.081581 3.684083 4.601878 2.979790 3.358070 3.561171 2.858308 4.265928 2.159133 3.466772 4.686337 4.352433 1.090784 6.710240 5.074025 6.471776 6.076112 6.052935 3.850594 5.312418 2.548406 4.518309 2.636976 4.967340 3.072524 2.494995 3.713163 5.613617 5.111721 1.781784 0.000000 6.905494 5.420548 3.396370 3.999346 5.339707 6.542536 6.408079 6.085612 5.304385 6.664118 5.052629 6.323978 4.588370 4.955290 4.089828 4.330769 5.639160 2.146321 4.500005 5.760726 5.241026 1.093907 7.500654 5.795997 7.334636 6.547101 7.595765 4.913111 7.048050 4.026945 5.581016 4.151848 6.355332 2.499500 2.511111 4.466318 6.557272 5.728451 1.772702 1.771015 0.000000 C17H19NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.1861999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.3574,-1.7942,-.0936;2.137,-1.9019,.6238;-.657,1.9446,-.4881;-2.6367,2.3685,.5606;-2.5042,.8933,-1.1788;-4.0724,-.5674,.1168;-3.8717,.411,-1.0406;-2.0008,-1.8003,.1332;.7591,-1.8735,.4577;-1.1962,-2.3954,-.8409;-1.4214,-1.284,1.2946;.1857,-2.4334,-.6793;-.0389,-1.3161,1.4499;2.8808,-.8647,.0987;-1.9894,1.7849,-.2868;2.3246,.2162,-.5869;4.2612,-.947,.2945;.0088,2.9166,.3596;3.1685,1.2129,-1.0796;5.0863,.0565,-.2002;4.5462,1.1433,-.8919;.3556,2.3409,1.7213;-5.1238,-.8545,.177;-3.791,-.0926,1.0596;-4.1513,-.0711,-1.9795;-4.5283,1.2712,-.8879;-1.669,-2.8137,-1.7215;-2.0387,-.8458,2.0681;.8252,-2.876,-1.4334;.4292,-.9059,2.3359;-1.8433,.3443,-1.7063;1.2551,.2915,-.7292;4.662,-1.7978,.8319;-.6302,3.7964,.4508;.9073,3.1792,-.1989;2.7344,2.0485,-1.6178;6.1574,-.0114,-.0457;5.1927,1.922,-1.2789;-.5511,2.0574,2.2575;1.0042,1.4702,1.6163;.8853,3.0951,2.3107; 0.4637181 0.2058471 0.1627373 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= 598 RedAO= T EigKep= 1.14D-06 NBF= 598 NBsUse= 597 1.00D-06 EigRej= 7.26D-07 NBFU= 597 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= 619 619 619 619 619 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1015.22997209517 -1015.22997209534 -0.000000000161 -1015.22997210 2 1.011094748017e+03 -6.065480573815e+03 2.190471876030e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414796934 LenY= 1414411914 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12674 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 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= 820000000 NMat= 123 IRICut= 307 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 80.10% of shell-pairs survive, threshold= 0.20 IRatSp=80. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 4.14D-14 1.00D-09 XBig12= 2.77D+02 5.26D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 4.14D-14 1.00D-09 XBig12= 5.86D+01 1.45D+00. 123 vectors produced by pass 2 Test12= 4.14D-14 1.00D-09 XBig12= 5.32D-01 7.84D-02. 123 vectors produced by pass 3 Test12= 4.14D-14 1.00D-09 XBig12= 2.15D-03 5.35D-03. 123 vectors produced by pass 4 Test12= 4.14D-14 1.00D-09 XBig12= 5.71D-06 1.70D-04. 115 vectors produced by pass 5 Test12= 4.14D-14 1.00D-09 XBig12= 8.57D-09 4.86D-06. 34 vectors produced by pass 6 Test12= 4.14D-14 1.00D-09 XBig12= 1.08D-11 2.18D-07. 3 vectors produced by pass 7 Test12= 4.14D-14 1.00D-09 XBig12= 1.33D-14 7.62D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 767 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 215.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 281.605 9.635 193.477 2.787 2.405 171.851 391.822 4.114 297.050 3.943 6.508 296.664 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT74054.800S 2024-09-21T04:43:43.000 -19.16667 -19.16605 -19.15587 -19.10232 -14.34703 -10.32394 -10.24487 -10.24302 -10.23935 -10.23675 -10.23165 -10.22267 -10.19080 -10.19047 -10.18874 -10.18746 -10.18226 -10.18179 -10.17653 -10.17622 -10.17437 -10.16510 -1.11337 -1.08566 -1.07134 -1.02300 -0.94101 -0.87477 -0.85840 -0.79270 -0.77381 -0.76967 -0.75805 -0.75360 -0.72844 -0.68063 -0.64785 -0.63949 -0.62565 -0.61696 -0.59718 -0.58700 -0.55848 -0.55570 -0.53801 -0.51681 -0.50580 -0.50175 -0.49088 -0.48104 -0.47562 -0.46725 -0.45945 -0.45530 -0.45015 -0.44349 -0.43931 -0.42982 -0.42935 -0.41693 -0.41021 -0.40423 -0.39713 -0.39425 -0.38542 -0.38045 -0.37664 -0.37100 -0.35959 -0.34768 -0.34153 -0.33666 -0.31471 -0.30882 -0.29221 -0.27749 -0.27514 -0.26250 -0.23560 -0.23324 -0.03650 -0.01917 -0.01713 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23.93876 23.95425 23.97506 23.98352 23.99693 24.05349 24.07482 24.09923 24.10092 24.18707 24.19672 35.60973 49.92087 49.96665 50.00008 50.03948 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.084294 -0.001214 -0.068283 -0.313283 -0.155904 -0.061298 -0.264924 -0.417369 -0.456814 -0.196037 0.289619 0.074006 0.033726 -0.835237 0.022433 1.001237 -0.181756 -0.136417 -0.429173 -0.190043 -0.122443 -0.472310 0.158172 0.165714 0.163022 0.178048 0.136882 0.129804 0.135662 0.144821 0.258481 0.205516 0.126401 0.170702 0.151665 0.123572 0.128144 0.122874 0.172234 0.153576 0.140489 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O O N C C C C C C C C C C C C C C C C C -0.084294 -0.001214 -0.068283 -0.313283 0.102576 0.262588 0.076146 -0.417369 -0.456814 -0.059155 0.419423 0.209668 0.178547 -0.835237 0.022433 1.206753 -0.055355 0.185950 -0.305601 -0.061899 0.000432 -0.006010 0.00000 -2.42037541e-02 2.23845251e-01 -4.54645027e-01 2.81604765e+02 9.63461424e+00 1.93477450e+02 2.78732784e+00 2.40513747e+00 1.71851313e+02 -3.2561 -0.0004 0.0008 0.0008 0.6582 4.1813 20.0050 36.1382 38.5087 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.0004 36.1358 38.5061 50.1475 66.3239 75.0218 84.7507 87.9035 105.2987 126.1986 177.9696 200.8257 208.9375 248.5626 251.7263 293.0548 308.5189 351.9621 364.2112 392.3279 408.8427 426.3007 434.0395 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oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Fenoxycarb CONF12 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 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 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 620 A 598 A 598 944 620 80 80 1848.7317856209 41 41 41 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0478079482 0.000000 5.542182 0.000000 4.628915 4.882515 0.000000 4.274963 6.405403 2.280128 0.000000 3.021243 5.709956 2.234853 2.284593 0.000000 1.435467 6.371464 4.282684 3.298094 2.504268 0.000000 2.454427 6.650178 3.604359 2.814383 1.456572 1.528824 0.000000 1.375531 4.168030 4.026902 4.238583 3.038047 2.410826 3.125375 0.000000 4.154019 1.388254 4.180679 5.434764 4.580614 5.016521 5.376605 2.779797 0.000000 2.364559 3.674141 4.387631 5.170548 3.555372 3.540067 3.882597 1.396610 2.404507 0.000000 2.436352 3.673478 3.766503 3.918702 3.468507 2.988073 3.785537 1.396836 2.408844 2.417998 0.000000 3.647658 2.405874 4.462452 5.706244 4.307155 4.716710 4.968251 2.416917 1.390969 1.391799 2.792877 0.000000 3.691011 2.400133 3.843202 4.595124 4.227133 4.313530 4.886255 2.411832 1.390021 2.784278 1.391523 2.415013 0.000000 6.310064 1.380113 4.555532 6.411727 5.806982 6.959624 6.965767 4.970537 2.376639 4.455091 4.484993 3.213976 3.248773 0.000000 3.836542 5.607993 1.356961 1.215607 1.362262 3.167862 2.449268 3.609734 4.636014 4.290904 3.498826 4.762267 4.054212 5.557718 0.000000 6.047304 2.446891 3.447729 5.528428 4.911788 6.483088 6.215871 4.826256 2.812243 4.390942 4.452280 3.406354 3.475992 1.395648 4.600124 0.000000 7.675427 2.352115 5.758669 7.657961 7.164329 8.344155 8.352864 6.321886 3.626312 5.759339 5.779789 4.446042 4.467955 1.396611 6.846238 2.424933 0.000000 5.807613 5.274186 1.451421 2.709190 3.574299 5.371528 4.826650 5.132071 4.849495 5.577693 4.534812 5.452742 4.371083 4.755482 2.385624 3.681119 5.745772 0.000000 7.252813 3.697023 3.939516 6.142215 5.682603 7.551983 7.085837 6.105058 4.206552 5.668134 5.739273 4.727900 4.804419 2.405809 5.249753 1.395932 2.783382 3.867504 0.000000 8.644842 3.634900 6.052537 8.097477 7.698939 9.185421 9.004302 7.333833 4.783598 6.774359 6.810406 5.517695 5.556525 2.408762 7.284251 2.793267 1.390111 5.854410 2.405955 0.000000 8.469561 4.168322 5.279957 7.430006 7.060644 8.844452 8.450952 7.251058 5.026437 6.745354 6.803303 5.643732 5.705812 2.790526 6.594801 2.426580 2.420343 5.029743 1.392113 1.396943 0.000000 5.846334 4.730723 2.462524 3.209642 4.322561 5.535310 5.405777 5.022331 4.418274 5.604107 4.059511 5.346534 3.688202 4.391547 3.136947 3.703946 5.300930 1.518524 4.126787 5.593770 5.081764 0.000000 2.018960 7.349577 5.313173 4.089033 3.428554 1.091517 2.156847 3.263381 5.977041 4.340156 3.891147 5.605054 5.262012 8.004990 4.123855 7.563561 9.386169 6.371642 8.638045 10.257579 9.931865 6.528310 0.000000 2.100767 6.213292 4.045714 2.763740 2.763691 1.092418 2.161266 2.641818 4.923098 3.955771 2.662607 4.931204 3.965720 6.784716 2.929798 6.340819 8.133447 4.897314 7.396997 8.967462 8.651252 4.853237 1.770800 0.000000 2.675002 7.047876 4.300885 3.833762 2.069808 2.155699 1.091829 3.475369 5.770639 3.928329 4.432066 5.106914 5.497477 7.375620 3.314217 6.630132 8.758336 5.630643 7.485897 9.408289 8.848955 6.310765 2.491958 3.060425 0.000000 3.376148 7.535333 3.949774 2.623105 2.079533 2.144234 1.092862 4.106711 6.297336 4.954760 4.576623 5.999108 5.684545 7.773746 2.659247 6.940145 9.141888 4.984916 7.699467 9.715432 9.075405 5.639609 2.450968 2.489288 1.770665 0.000000 2.557352 4.562649 5.018641 5.744502 3.838425 3.768515 3.964098 2.139347 3.395303 1.083447 3.390891 2.161197 3.867516 5.273762 4.827865 5.139624 6.535753 6.323109 6.326713 7.495774 7.414482 6.520855 4.402058 4.431849 3.708120 5.055346 0.000000 2.704017 4.542920 4.028658 3.600245 3.712588 2.832150 3.821485 2.157871 3.387797 3.402031 1.082273 3.875098 2.145286 5.299096 3.531124 5.216771 6.545581 4.611596 6.423538 7.531581 7.488585 4.000995 3.618575 2.157535 4.631019 4.406620 4.286044 0.000000 4.523214 2.627138 5.131142 6.592824 5.035564 5.631990 5.746233 3.405455 2.141336 2.160478 3.876025 1.083282 3.390196 3.258570 5.564236 3.539228 4.302664 6.118414 4.726073 5.317675 5.503999 6.114627 6.486123 5.938931 5.738564 6.793857 2.511537 4.958197 0.000000 4.585879 2.615347 4.156972 4.824198 4.918804 5.030241 5.624289 3.399485 2.138426 3.866881 2.156830 3.388759 1.082751 3.319201 4.468621 3.659796 4.342048 4.323625 4.864075 5.389477 5.618513 3.305280 5.958089 4.483329 6.348254 6.301577 4.950185 2.483091 4.271466 0.000000 3.076786 5.130121 2.335011 3.141007 1.008207 3.020621 2.135879 2.829795 4.046469 2.945144 3.440207 3.589864 3.996794 5.199726 2.027766 4.317450 6.552504 3.783491 5.124991 7.097221 6.490521 4.535428 3.968093 3.410968 2.360975 2.956055 3.162831 3.962440 4.191128 4.802777 0.000000 5.101936 2.723879 2.539121 4.596099 3.833639 5.462251 5.137638 3.964827 2.518348 3.638786 3.707004 2.927622 3.001253 2.159908 3.599026 1.081482 3.408549 3.103206 2.152438 3.874670 3.403402 3.318804 6.544074 5.367545 5.560952 5.867989 4.379169 4.468522 3.273164 3.392758 3.249252 0.000000 8.072642 2.535614 6.636221 8.408459 7.914460 8.849561 9.011568 6.699257 3.921531 6.121539 6.122535 4.767035 4.765764 2.140252 7.637271 3.395972 1.083234 6.640787 3.866379 2.164196 3.411058 6.038603 9.852885 8.626219 9.410600 9.840631 6.901676 6.879901 4.584225 4.579700 7.304081 4.290553 0.000000 6.244062 6.337044 2.076366 2.465136 3.820381 5.567976 4.918516 5.770734 5.837625 6.350373 5.210359 6.383758 5.242589 5.846118 2.537157 4.756613 6.815398 1.091207 4.842215 6.862142 5.969653 2.168937 6.472818 5.048272 5.767291 4.833635 7.034951 5.113615 7.084399 5.175619 4.247518 4.151052 7.710190 0.000000 6.552412 5.292187 2.013679 3.714088 4.221870 6.239752 5.586599 5.776026 5.097404 5.992800 5.251090 5.679148 4.880765 4.509640 3.215992 3.307389 5.340176 1.090060 3.123317 5.216831 4.226875 2.166686 7.265421 5.861981 6.270943 5.801862 6.698546 5.478990 6.180321 4.831374 4.227857 2.956564 6.319084 1.779628 0.000000 7.362091 4.581232 3.576127 5.804953 5.382444 7.495677 6.830457 6.348307 4.857175 5.983447 6.071155 5.240618 5.331336 3.384501 4.914835 2.142027 3.867910 3.477465 1.084566 3.392509 2.151439 4.110278 8.567402 7.371162 7.213672 7.340617 6.560625 6.689239 5.284882 5.447436 4.885446 2.462744 4.950831 4.319185 2.574922 0.000000 9.680505 4.492793 7.103320 9.130579 8.782093 10.246172 10.087123 8.353855 5.732582 7.771118 7.800876 6.475191 6.506402 3.388909 8.345929 3.877524 2.141585 6.822166 3.391342 1.084275 2.155342 6.505103 11.314793 10.009885 10.488665 10.795301 8.480161 8.505267 6.209980 6.267688 8.178917 4.958928 2.489499 7.798531 6.145464 4.293179 0.000000 9.397855 5.251619 5.902924 8.055000 7.765993 9.694710 9.192532 8.221605 6.089226 7.723301 7.787656 6.663233 6.730640 3.874051 7.251574 3.408069 3.402053 5.526880 2.153999 2.157532 1.083527 5.707395 10.782308 9.499135 9.579870 9.750628 8.348978 8.435399 6.489979 6.614716 7.223353 4.297112 4.309755 6.357017 4.594723 2.484748 2.487849 0.000000 5.313998 5.056814 2.749990 2.706659 4.120427 4.885894 4.961315 4.636395 4.517560 5.463013 3.584651 5.416157 3.506424 4.997710 2.935364 4.444095 6.003147 2.157217 5.068039 6.467121 6.061047 1.090800 5.806669 4.068754 5.953515 5.131340 6.388251 3.267679 6.313101 3.122244 4.507375 3.911696 6.638569 2.508810 3.069084 5.080624 7.388351 6.746484 0.000000 5.709961 3.693189 2.722672 3.895799 4.522573 5.672012 5.652845 4.682421 3.547259 5.081581 3.684083 4.601878 2.979790 3.358070 3.561171 2.858308 4.265928 2.159133 3.466772 4.686337 4.352433 1.090784 6.710240 5.074025 6.471776 6.076112 6.052935 3.850594 5.312418 2.548406 4.518309 2.636976 4.967340 3.072524 2.494995 3.713163 5.613617 5.111721 1.781784 0.000000 6.905494 5.420548 3.396370 3.999346 5.339707 6.542536 6.408079 6.085612 5.304385 6.664118 5.052629 6.323978 4.588370 4.955290 4.089828 4.330769 5.639160 2.146321 4.500005 5.760726 5.241026 1.093907 7.500654 5.795997 7.334636 6.547101 7.595765 4.913111 7.048050 4.026945 5.581016 4.151848 6.355332 2.499500 2.511111 4.466318 6.557272 5.728451 1.772702 1.771015 0.000000 C17H19NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.1861999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.3574,-1.7942,-.0936;2.137,-1.9019,.6238;-.657,1.9446,-.4881;-2.6367,2.3685,.5606;-2.5042,.8933,-1.1788;-4.0724,-.5674,.1168;-3.8717,.411,-1.0406;-2.0008,-1.8003,.1332;.7591,-1.8735,.4577;-1.1962,-2.3954,-.8409;-1.4214,-1.284,1.2946;.1857,-2.4334,-.6793;-.0389,-1.3161,1.4499;2.8808,-.8647,.0987;-1.9894,1.7849,-.2868;2.3246,.2162,-.5869;4.2612,-.947,.2945;.0088,2.9166,.3596;3.1685,1.2129,-1.0796;5.0863,.0565,-.2002;4.5462,1.1433,-.8919;.3556,2.3409,1.7213;-5.1238,-.8545,.177;-3.791,-.0926,1.0596;-4.1513,-.0711,-1.9795;-4.5283,1.2712,-.8879;-1.669,-2.8137,-1.7215;-2.0387,-.8458,2.0681;.8252,-2.876,-1.4334;.4292,-.9059,2.3359;-1.8433,.3443,-1.7063;1.2551,.2915,-.7292;4.662,-1.7978,.8319;-.6302,3.7964,.4508;.9073,3.1792,-.1989;2.7344,2.0485,-1.6178;6.1574,-.0114,-.0457;5.1927,1.922,-1.2789;-.5511,2.0574,2.2575;1.0042,1.4702,1.6163;.8853,3.0951,2.3107; 0.4637181 0.2058471 0.1627373 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= 598 RedAO= T EigKep= 1.14D-06 NBF= 598 NBsUse= 597 1.00D-06 EigRej= 7.26D-07 NBFU= 597 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= 619 619 619 619 619 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1015.22997209516 -1015.22997210 1 1.011094748024e+03 -6.065480573902e+03 2.190471876110e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414796934 LenY= 1414411914 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. PT595S 2024-09-21T04:46:12.000 -19.16667 -19.16605 -19.15587 -19.10232 -14.34703 -10.32394 -10.24487 -10.24302 -10.23935 -10.23675 -10.23165 -10.22267 -10.19080 -10.19047 -10.18874 -10.18746 -10.18226 -10.18179 -10.17653 -10.17622 -10.17437 -10.16510 -1.11337 -1.08566 -1.07134 -1.02300 -0.94101 -0.87477 -0.85840 -0.79270 -0.77381 -0.76967 -0.75805 -0.75360 -0.72844 -0.68063 -0.64785 -0.63949 -0.62565 -0.61696 -0.59718 -0.58700 -0.55848 -0.55570 -0.53801 -0.51681 -0.50580 -0.50175 -0.49088 -0.48104 -0.47562 -0.46725 -0.45945 -0.45530 -0.45015 -0.44349 -0.43931 -0.42982 -0.42935 -0.41693 -0.41021 -0.40423 -0.39713 -0.39425 -0.38542 -0.38045 -0.37664 -0.37100 -0.35959 -0.34768 -0.34153 -0.33666 -0.31471 -0.30882 -0.29221 -0.27749 -0.27514 -0.26250 -0.23560 -0.23324 -0.03650 -0.01917 -0.01713 -0.00728 -0.00472 0.00440 0.00598 0.01183 0.01772 0.02516 0.02957 0.03196 0.03337 0.03736 0.03946 0.04568 0.04837 0.05569 0.05848 0.06072 0.06456 0.06528 0.07286 0.07873 0.08148 0.08504 0.08990 0.09547 0.09778 0.09955 0.10339 0.10550 0.11240 0.11414 0.11782 0.11959 0.12364 0.12743 0.12777 0.13099 0.13570 0.13725 0.14333 0.14521 0.14676 0.14799 0.15129 0.15606 0.15932 0.16136 0.16584 0.16607 0.17244 0.17550 0.17844 0.17935 0.18293 0.18586 0.18877 0.19278 0.19374 0.19601 0.19981 0.20124 0.20363 0.20573 0.20697 0.21027 0.21335 0.21585 0.21723 0.21867 0.22269 0.22818 0.22993 0.23040 0.23489 0.23556 0.23922 0.24111 0.24595 0.24637 0.25336 0.25522 0.25974 0.26168 0.26434 0.26610 0.26928 0.27134 0.27505 0.27612 0.28096 0.28211 0.28524 0.29276 0.29761 0.30048 0.30252 0.30639 0.31212 0.31312 0.31956 0.32276 0.32443 0.33433 0.33541 0.33857 0.34302 0.34534 0.34588 0.35010 0.35609 0.35980 0.37026 0.37102 0.37606 0.37987 0.38497 0.39037 0.39357 0.39847 0.40487 0.40702 0.41691 0.42266 0.43703 0.44246 0.44627 0.45176 0.46440 0.47723 0.48701 0.50151 0.50396 0.50955 0.51284 0.52337 0.52743 0.53202 0.53758 0.54881 0.55293 0.56014 0.56526 0.57149 0.57301 0.57714 0.57836 0.58444 0.59426 0.59890 0.60342 0.60917 0.61340 0.62392 0.62582 0.62957 0.63664 0.64573 0.64992 0.65988 0.66657 0.66904 0.67400 0.67894 0.68198 0.68447 0.69649 0.69762 0.70150 0.70621 0.70742 0.71240 0.71580 0.71885 0.72468 0.72791 0.73314 0.73555 0.74189 0.74574 0.74805 0.75108 0.75759 0.76559 0.77219 0.77823 0.78468 0.78779 0.79292 0.80310 0.81132 0.81836 0.83198 0.84224 0.84603 0.85683 0.86039 0.86488 0.87205 0.87828 0.88906 0.89172 0.90421 0.91707 0.92647 0.93999 0.94793 0.95178 0.96331 0.97689 0.98620 0.98738 0.99442 1.00790 1.01708 1.02080 1.02543 1.03128 1.03432 1.04061 1.06407 1.07011 1.07603 1.08468 1.09110 1.09542 1.10113 1.11626 1.12715 1.13397 1.13711 1.14487 1.15968 1.17007 1.17990 1.18661 1.19674 1.19988 1.21856 1.24291 1.24969 1.25446 1.26973 1.27894 1.28255 1.29820 1.30968 1.31613 1.32405 1.33803 1.35843 1.36946 1.38542 1.39748 1.40735 1.42258 1.44436 1.45961 1.48024 1.48949 1.49590 1.50311 1.50805 1.51241 1.51921 1.53322 1.54474 1.55939 1.56135 1.56885 1.57323 1.57679 1.58013 1.59124 1.59495 1.60118 1.60963 1.61506 1.61858 1.62506 1.63283 1.64274 1.64855 1.65647 1.66439 1.66938 1.67535 1.67817 1.68965 1.69357 1.69570 1.70924 1.72179 1.73200 1.73768 1.74211 1.75397 1.76015 1.76758 1.77363 1.77594 1.78489 1.79206 1.80387 1.81095 1.82430 1.83167 1.85107 1.85391 1.87345 1.87580 1.89798 1.90596 1.90945 1.91967 1.92097 1.92811 1.93151 1.93843 1.95130 1.96146 1.96337 1.97098 1.97664 1.98336 1.98449 1.99446 2.00566 2.01412 2.02586 2.03930 2.06437 2.06721 2.07182 2.07927 2.09492 2.09811 2.10929 2.11651 2.11797 2.13128 2.13895 2.17514 2.18741 2.20956 2.21418 2.22832 2.23989 2.26749 2.27837 2.30020 2.31154 2.32949 2.34389 2.34673 2.35196 2.39201 2.39681 2.40916 2.42052 2.43597 2.43866 2.46363 2.48951 2.49253 2.49452 2.51153 2.52775 2.53410 2.56475 2.58297 2.60097 2.61816 2.62605 2.63801 2.63963 2.64947 2.65996 2.66621 2.67815 2.68030 2.68234 2.68496 2.69634 2.70460 2.71528 2.73276 2.74161 2.74366 2.74998 2.75656 2.76502 2.76826 2.77837 2.78939 2.79957 2.80418 2.81407 2.81677 2.82616 2.83169 2.83997 2.84277 2.85809 2.86914 2.87806 2.88686 2.90090 2.90731 2.91997 2.93207 2.93671 2.93953 2.94655 2.95888 2.96508 2.98053 3.00805 3.00997 3.05230 3.08900 3.09239 3.10277 3.11204 3.11923 3.13230 3.13854 3.15104 3.16362 3.17028 3.19828 3.21337 3.24738 3.28482 3.30817 3.31279 3.33526 3.34853 3.36627 3.38178 3.38590 3.41360 3.42019 3.43043 3.49163 3.52512 3.53483 3.54770 3.60802 3.62569 3.63753 3.65979 3.67520 3.69824 3.75277 3.82086 3.83590 3.83931 3.84596 3.85900 3.90110 3.98459 3.98514 3.99990 4.01486 4.03294 4.05013 4.12796 4.13411 4.14026 4.15743 4.17117 4.17825 4.20305 4.24644 4.25779 4.28264 4.83234 4.83575 4.85213 4.91739 5.10937 5.13204 5.14261 5.17063 5.24092 5.39296 5.43381 5.46040 5.71467 5.76314 5.89068 5.90359 23.61031 23.63774 23.83407 23.85804 23.88240 23.89797 23.93876 23.95425 23.97506 23.98352 23.99693 24.05349 24.07482 24.09923 24.10092 24.18707 24.19672 35.60973 49.92087 49.96665 50.00008 50.03948 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.084294 -0.001214 -0.068283 -0.313283 -0.155904 -0.061298 -0.264924 -0.417370 -0.456814 -0.196037 0.289619 0.074006 0.033726 -0.835237 0.022433 1.001237 -0.181756 -0.136417 -0.429173 -0.190043 -0.122443 -0.472310 0.158172 0.165714 0.163022 0.178048 0.136882 0.129804 0.135662 0.144821 0.258481 0.205516 0.126401 0.170702 0.151665 0.123572 0.128144 0.122874 0.172234 0.153576 0.140489 -0.00000 -0.0615 0.5690 -1.1556 1.2895 -123.8251 -136.9053 -127.1768 6.4158 4.0748 0.9058 5.4773 -7.6029 2.1256 6.4158 4.0748 0.9058 -27.4618 32.3639 3.8613 29.9632 1.7302 -11.5695 -24.6011 -1.9887 -17.3620 -0.2862 -5481.8066 -2407.4999 -762.8140 -2.4924 78.5078 18.9143 25.8718 32.2101 15.0825 -1515.6587 -1160.0256 -519.3591 -70.1486 13.7095 15.5485 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON25 ALCAMI 2024-09-21T00:00:00.000 0 Wavefunction Fenoxycarb CONF12 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1015.2299721 RMSD=2.427e-09 Dipole=-0.0065203,0.1753509,-0.4760294 Quadrupole=3.2448082,-4.8990977,1.6542894,5.4199398,2.5635915,1.8219806 PG=C01 [X(C17H19N1O4)] 0 -3.2595887976 -1.9797595763 -0.1133605281 0 2.1799813211 -1.7316516958 0.918775314 0 -0.7128378351 1.834310112 -0.740882825 0 -2.7702043845 2.2592020796 0.1455118014 0 -2.4646842628 0.6250168537 -1.4214793179 0 -4.0411299162 -0.7764243807 -0.0716129348 0 -3.8146999156 0.0894057181 -1.3111169085 0 -1.9204293216 -1.8930987124 0.1886785835 0 0.8148676227 -1.7911284665 0.6734691815 0 -1.0315660143 -2.5411833604 -0.6718024933 0 -1.4372315479 -1.2332851467 1.3210728062 0 0.3381177479 -2.4914448426 -0.4297363321 0 -0.0668241874 -1.1783483191 1.5562365071 0 2.9065366766 -0.7157278412 0.3316404915 0 -2.0464179326 1.6273487609 -0.5992003037 0 2.3446464004 0.2604926614 -0.4924383362 0 4.2746781781 -0.7066589867 0.612050679 0 -0.1449807581 2.9197089351 0.0376228684 0 3.1709785487 1.2446497524 -1.0376327291 0 5.0819938003 0.2830077676 0.0632242684 0 4.5363093805 1.2653332005 -0.7666643826 0 0.1437118597 2.5028051893 1.4689731901 0 -5.08005412 -1.1097660814 -0.0411347381 0 -3.8397161313 -0.1952362741 0.8311772993 0 -4.0142237448 -0.4986285548 -2.2091684358 0 -4.5178810098 0.9256044027 -1.285510123 0 -1.4302077081 -3.0698059308 -1.5294158046 0 -2.1199153388 -0.7517613993 2.0091077855 0 1.0419458919 -2.9742939806 -1.0968059362 0 0.327156033 -0.6574340868 2.4198202021 0 -1.748478397 0.0604580435 -1.8513671453 0 1.2836018661 0.2659281159 -0.7016245569 0 4.6801004173 -1.4772367267 1.2564404386 0 -0.8277486068 3.7701394413 0.0011799477 0 0.7731010241 3.1706584006 -0.4937720152 0 2.7330500941 1.9982784988 -1.6830359471 0 6.1435888381 0.2862248337 0.2838110571 0 5.1692053923 2.033285331 -1.1952937877 0 -0.7801852223 2.2285058413 1.9798739711 0 0.8364170544 1.6605043578 1.4912788927 0 0.6015240273 3.3387663791 2.0058236448 Gaussian 16 21-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C17H19NO4)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.1861999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.2596,-1.9798,-.1134;2.18,-1.7317,.9188;-.7128,1.8343,-.7409;-2.7702,2.2592,.1455;-2.4647,.625,-1.4215;-4.0411,-.7764,-.0716;-3.8147,.0894,-1.3111;-1.9204,-1.8931,.1887;.8149,-1.7911,.6735;-1.0316,-2.5412,-.6718;-1.4372,-1.2333,1.3211;.3381,-2.4914,-.4297;-.0668,-1.1783,1.5562;2.9065,-.7157,.3316;-2.0464,1.6273,-.5992;2.3446,.2605,-.4924;4.2747,-.7067,.6121;-.145,2.9197,.0376;3.171,1.2447,-1.0376;5.082,.283,.0632;4.5363,1.2653,-.7667;.1437,2.5028,1.469;-5.0801,-1.1098,-.0411;-3.8397,-.1952,.8312;-4.0142,-.4986,-2.2092;-4.5179,.9256,-1.2855;-1.4302,-3.0698,-1.5294;-2.1199,-.7518,2.0091;1.0419,-2.9743,-1.0968;.3272,-.6574,2.4198;-1.7485,.0605,-1.8514;1.2836,.2659,-.7016;4.6801,-1.4772,1.2564;-.8277,3.7701,.0012;.7731,3.1707,-.4938;2.733,1.9983,-1.683;6.1436,.2862,.2838;5.1692,2.0333,-1.1953;-.7802,2.2285,1.9799;.8364,1.6605,1.4913;.6015,3.3388,2.0058; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Fenoxycarb CONF12 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 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 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 620 A 598 A 598 944 620 80 80 1848.7317856209 41 41 41 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0478079482 0.000000 5.542182 0.000000 4.628915 4.882515 0.000000 4.274963 6.405403 2.280128 0.000000 3.021243 5.709956 2.234853 2.284593 0.000000 1.435467 6.371464 4.282684 3.298094 2.504268 0.000000 2.454427 6.650178 3.604359 2.814383 1.456572 1.528824 0.000000 1.375531 4.168030 4.026902 4.238583 3.038047 2.410826 3.125375 0.000000 4.154019 1.388254 4.180679 5.434764 4.580614 5.016521 5.376605 2.779797 0.000000 2.364559 3.674141 4.387631 5.170548 3.555372 3.540067 3.882597 1.396610 2.404507 0.000000 2.436352 3.673478 3.766503 3.918702 3.468507 2.988073 3.785537 1.396836 2.408844 2.417998 0.000000 3.647658 2.405874 4.462452 5.706244 4.307155 4.716710 4.968251 2.416917 1.390969 1.391799 2.792877 0.000000 3.691011 2.400133 3.843202 4.595124 4.227133 4.313530 4.886255 2.411832 1.390021 2.784278 1.391523 2.415013 0.000000 6.310064 1.380113 4.555532 6.411727 5.806982 6.959624 6.965767 4.970537 2.376639 4.455091 4.484993 3.213976 3.248773 0.000000 3.836542 5.607993 1.356961 1.215607 1.362262 3.167862 2.449268 3.609734 4.636014 4.290904 3.498826 4.762267 4.054212 5.557718 0.000000 6.047304 2.446891 3.447729 5.528428 4.911788 6.483088 6.215871 4.826256 2.812243 4.390942 4.452280 3.406354 3.475992 1.395648 4.600124 0.000000 7.675427 2.352115 5.758669 7.657961 7.164329 8.344155 8.352864 6.321886 3.626312 5.759339 5.779789 4.446042 4.467955 1.396611 6.846238 2.424933 0.000000 5.807613 5.274186 1.451421 2.709190 3.574299 5.371528 4.826650 5.132071 4.849495 5.577693 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6.528310 0.000000 2.100767 6.213292 4.045714 2.763740 2.763691 1.092418 2.161266 2.641818 4.923098 3.955771 2.662607 4.931204 3.965720 6.784716 2.929798 6.340819 8.133447 4.897314 7.396997 8.967462 8.651252 4.853237 1.770800 0.000000 2.675002 7.047876 4.300885 3.833762 2.069808 2.155699 1.091829 3.475369 5.770639 3.928329 4.432066 5.106914 5.497477 7.375620 3.314217 6.630132 8.758336 5.630643 7.485897 9.408289 8.848955 6.310765 2.491958 3.060425 0.000000 3.376148 7.535333 3.949774 2.623105 2.079533 2.144234 1.092862 4.106711 6.297336 4.954760 4.576623 5.999108 5.684545 7.773746 2.659247 6.940145 9.141888 4.984916 7.699467 9.715432 9.075405 5.639609 2.450968 2.489288 1.770665 0.000000 2.557352 4.562649 5.018641 5.744502 3.838425 3.768515 3.964098 2.139347 3.395303 1.083447 3.390891 2.161197 3.867516 5.273762 4.827865 5.139624 6.535753 6.323109 6.326713 7.495774 7.414482 6.520855 4.402058 4.431849 3.708120 5.055346 0.000000 2.704017 4.542920 4.028658 3.600245 3.712588 2.832150 3.821485 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5.304385 6.664118 5.052629 6.323978 4.588370 4.955290 4.089828 4.330769 5.639160 2.146321 4.500005 5.760726 5.241026 1.093907 7.500654 5.795997 7.334636 6.547101 7.595765 4.913111 7.048050 4.026945 5.581016 4.151848 6.355332 2.499500 2.511111 4.466318 6.557272 5.728451 1.772702 1.771015 0.000000 C17H19NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.1861999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.3574,-1.7942,-.0936;2.137,-1.9019,.6238;-.657,1.9446,-.4881;-2.6367,2.3685,.5606;-2.5042,.8933,-1.1788;-4.0724,-.5674,.1168;-3.8717,.411,-1.0406;-2.0008,-1.8003,.1332;.7591,-1.8735,.4577;-1.1962,-2.3954,-.8409;-1.4214,-1.284,1.2946;.1857,-2.4334,-.6793;-.0389,-1.3161,1.4499;2.8808,-.8647,.0987;-1.9894,1.7849,-.2868;2.3246,.2162,-.5869;4.2612,-.947,.2945;.0088,2.9166,.3596;3.1685,1.2129,-1.0796;5.0863,.0565,-.2002;4.5462,1.1433,-.8919;.3556,2.3409,1.7213;-5.1238,-.8545,.177;-3.791,-.0926,1.0596;-4.1513,-.0711,-1.9795;-4.5283,1.2712,-.8879;-1.669,-2.8137,-1.7215;-2.0387,-.8458,2.0681;.8252,-2.876,-1.4334;.4292,-.9059,2.3359;-1.8433,.3443,-1.7063;1.2551,.2915,-.7292;4.662,-1.7978,.8319;-.6302,3.7964,.4508;.9073,3.1792,-.1989;2.7344,2.0485,-1.6178;6.1574,-.0114,-.0457;5.1927,1.922,-1.2789;-.5511,2.0574,2.2575;1.0042,1.4702,1.6163;.8853,3.0951,2.3107; 0.4637181 0.2058471 0.1627373 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= 598 RedAO= T EigKep= 1.14D-06 NBF= 598 NBsUse= 597 1.00D-06 EigRej= 7.26D-07 NBFU= 597 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= 619 619 619 619 619 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1015.22997209516 -1015.22997210 1 1.011094748024e+03 -6.065480573902e+03 2.190471876110e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414796934 LenY= 1414411914 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 4.6538 266.42 0.0197 0.000 77 82 -0.16466 80 81 0.66966 -1015.05894985 2 Singlet-A 4.7238 262.47 0.0310 0.000 78 84 -0.10661 79 81 0.67956 3 Singlet-A 5.1149 242.40 0.0061 0.000 78 84 -0.14657 79 82 0.48253 79 83 -0.12263 80 82 0.43032 80 83 -0.15116 4 Singlet-A 5.1468 240.90 0.0177 0.000 78 84 0.21696 79 82 0.18008 79 83 0.47711 80 82 0.15933 80 83 0.38235 5 Singlet-A 5.2753 235.03 0.0288 0.000 79 82 0.34179 79 83 -0.29482 80 82 -0.34058 80 83 0.37596 6 Singlet-A 5.3280 232.71 0.1033 0.000 77 81 0.13278 79 82 -0.27707 79 83 -0.29856 80 82 0.34452 80 83 0.38831 80 84 -0.11393 7 Singlet-A 5.5322 224.11 0.0040 0.000 79 84 -0.21031 79 85 -0.15453 80 84 0.42166 80 85 0.45479 8 Singlet-A 5.5745 222.41 0.0027 0.000 79 84 -0.22605 79 85 0.16254 80 84 0.45039 80 85 -0.43790 9 Singlet-A 5.5954 221.58 0.0027 0.000 77 81 0.10089 78 81 0.61183 79 84 0.27874 10 Singlet-A 5.6299 220.22 0.0019 0.000 78 81 -0.13383 79 84 0.16319 79 85 0.53074 79 86 0.25155 80 85 0.17060 80 86 0.23116 PT27639.900S 2024-09-21T06:39:48.000 -19.16667 -19.16605 -19.15587 -19.10232 -14.34703 -10.32394 -10.24487 -10.24302 -10.23935 -10.23675 -10.23165 -10.22267 -10.19080 -10.19047 -10.18874 -10.18746 -10.18226 -10.18179 -10.17653 -10.17622 -10.17437 -10.16510 -1.11337 -1.08566 -1.07134 -1.02300 -0.94101 -0.87477 -0.85840 -0.79270 -0.77381 -0.76967 -0.75805 -0.75360 -0.72844 -0.68063 -0.64785 -0.63949 -0.62565 -0.61696 -0.59718 -0.58700 -0.55848 -0.55570 -0.53801 -0.51681 -0.50580 -0.50175 -0.49088 -0.48104 -0.47562 -0.46725 -0.45945 -0.45530 -0.45015 -0.44349 -0.43931 -0.42982 -0.42935 -0.41693 -0.41021 -0.40423 -0.39713 -0.39425 -0.38542 -0.38045 -0.37664 -0.37100 -0.35959 -0.34768 -0.34153 -0.33666 -0.31471 -0.30882 -0.29221 -0.27749 -0.27514 -0.26250 -0.23560 -0.23324 -0.03650 -0.01917 -0.01713 -0.00728 -0.00472 0.00440 0.00598 0.01183 0.01772 0.02516 0.02957 0.03196 0.03337 0.03736 0.03946 0.04568 0.04837 0.05569 0.05848 0.06072 0.06456 0.06528 0.07286 0.07873 0.08148 0.08504 0.08990 0.09547 0.09778 0.09955 0.10339 0.10550 0.11240 0.11414 0.11782 0.11959 0.12364 0.12743 0.12777 0.13099 0.13570 0.13725 0.14333 0.14521 0.14676 0.14799 0.15129 0.15606 0.15932 0.16136 0.16584 0.16607 0.17244 0.17550 0.17844 0.17935 0.18293 0.18586 0.18877 0.19278 0.19374 0.19601 0.19981 0.20124 0.20363 0.20573 0.20697 0.21027 0.21335 0.21585 0.21723 0.21867 0.22269 0.22818 0.22993 0.23040 0.23489 0.23556 0.23922 0.24111 0.24595 0.24637 0.25336 0.25522 0.25974 0.26168 0.26434 0.26610 0.26928 0.27134 0.27505 0.27612 0.28096 0.28211 0.28524 0.29276 0.29761 0.30048 0.30252 0.30639 0.31212 0.31312 0.31956 0.32276 0.32443 0.33433 0.33541 0.33857 0.34302 0.34534 0.34588 0.35010 0.35609 0.35980 0.37026 0.37102 0.37606 0.37987 0.38497 0.39037 0.39357 0.39847 0.40487 0.40702 0.41691 0.42266 0.43703 0.44246 0.44627 0.45176 0.46440 0.47723 0.48701 0.50151 0.50396 0.50955 0.51284 0.52337 0.52743 0.53202 0.53758 0.54881 0.55293 0.56014 0.56526 0.57149 0.57301 0.57714 0.57836 0.58444 0.59426 0.59890 0.60342 0.60917 0.61340 0.62392 0.62582 0.62957 0.63664 0.64573 0.64992 0.65988 0.66657 0.66904 0.67400 0.67894 0.68198 0.68447 0.69649 0.69762 0.70150 0.70621 0.70742 0.71240 0.71580 0.71885 0.72468 0.72791 0.73314 0.73555 0.74189 0.74574 0.74805 0.75108 0.75759 0.76559 0.77219 0.77823 0.78468 0.78779 0.79292 0.80310 0.81132 0.81836 0.83198 0.84224 0.84603 0.85683 0.86039 0.86488 0.87205 0.87828 0.88906 0.89172 0.90421 0.91707 0.92647 0.93999 0.94793 0.95178 0.96331 0.97689 0.98620 0.98738 0.99442 1.00790 1.01708 1.02080 1.02543 1.03128 1.03432 1.04061 1.06407 1.07011 1.07603 1.08468 1.09110 1.09542 1.10113 1.11626 1.12715 1.13397 1.13711 1.14487 1.15968 1.17007 1.17990 1.18661 1.19674 1.19988 1.21856 1.24291 1.24969 1.25446 1.26973 1.27894 1.28255 1.29820 1.30968 1.31613 1.32405 1.33803 1.35843 1.36946 1.38542 1.39748 1.40735 1.42258 1.44436 1.45961 1.48024 1.48949 1.49590 1.50311 1.50805 1.51241 1.51921 1.53322 1.54474 1.55939 1.56135 1.56885 1.57323 1.57679 1.58013 1.59124 1.59495 1.60118 1.60963 1.61506 1.61858 1.62506 1.63283 1.64274 1.64855 1.65647 1.66439 1.66938 1.67535 1.67817 1.68965 1.69357 1.69570 1.70924 1.72179 1.73200 1.73768 1.74211 1.75397 1.76015 1.76758 1.77363 1.77594 1.78489 1.79206 1.80387 1.81095 1.82430 1.83167 1.85107 1.85391 1.87345 1.87580 1.89798 1.90596 1.90945 1.91967 1.92097 1.92811 1.93151 1.93843 1.95130 1.96146 1.96337 1.97098 1.97664 1.98336 1.98449 1.99446 2.00566 2.01412 2.02586 2.03930 2.06437 2.06721 2.07182 2.07927 2.09492 2.09811 2.10929 2.11651 2.11797 2.13128 2.13895 2.17514 2.18741 2.20956 2.21418 2.22832 2.23989 2.26749 2.27837 2.30020 2.31154 2.32949 2.34389 2.34673 2.35196 2.39201 2.39681 2.40916 2.42052 2.43597 2.43866 2.46363 2.48951 2.49253 2.49452 2.51153 2.52775 2.53410 2.56475 2.58297 2.60097 2.61816 2.62605 2.63801 2.63963 2.64947 2.65996 2.66621 2.67815 2.68030 2.68234 2.68496 2.69634 2.70460 2.71528 2.73276 2.74161 2.74366 2.74998 2.75656 2.76502 2.76826 2.77837 2.78939 2.79957 2.80418 2.81407 2.81677 2.82616 2.83169 2.83997 2.84277 2.85809 2.86914 2.87806 2.88686 2.90090 2.90731 2.91997 2.93207 2.93671 2.93953 2.94655 2.95888 2.96508 2.98053 3.00805 3.00997 3.05230 3.08900 3.09239 3.10277 3.11204 3.11923 3.13230 3.13854 3.15104 3.16362 3.17028 3.19828 3.21337 3.24738 3.28482 3.30817 3.31279 3.33526 3.34853 3.36627 3.38178 3.38590 3.41360 3.42019 3.43043 3.49163 3.52512 3.53483 3.54770 3.60802 3.62569 3.63753 3.65979 3.67520 3.69824 3.75277 3.82086 3.83590 3.83931 3.84596 3.85900 3.90110 3.98459 3.98514 3.99990 4.01486 4.03294 4.05013 4.12796 4.13411 4.14026 4.15743 4.17117 4.17825 4.20305 4.24644 4.25779 4.28264 4.83234 4.83575 4.85213 4.91739 5.10937 5.13204 5.14261 5.17063 5.24092 5.39296 5.43381 5.46040 5.71467 5.76314 5.89068 5.90359 23.61031 23.63774 23.83407 23.85804 23.88240 23.89797 23.93876 23.95425 23.97506 23.98352 23.99693 24.05349 24.07482 24.09923 24.10092 24.18707 24.19672 35.60973 49.92087 49.96665 50.00008 50.03948 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.084294 -0.001214 -0.068283 -0.313283 -0.155904 -0.061298 -0.264924 -0.417369 -0.456814 -0.196037 0.289619 0.074006 0.033726 -0.835237 0.022433 1.001237 -0.181756 -0.136417 -0.429173 -0.190043 -0.122443 -0.472310 0.158172 0.165714 0.163022 0.178048 0.136882 0.129804 0.135662 0.144821 0.258481 0.205516 0.126401 0.170702 0.151665 0.123572 0.128144 0.122874 0.172234 0.153576 0.140489 -0.00000 -0.0615 0.5690 -1.1556 1.2895 -123.8251 -136.9053 -127.1768 6.4158 4.0748 0.9058 5.4773 -7.6029 2.1256 6.4158 4.0748 0.9058 -27.4618 32.3639 3.8613 29.9632 1.7302 -11.5695 -24.6011 -1.9887 -17.3620 -0.2862 -5481.8066 -2407.4999 -762.8140 -2.4924 78.5078 18.9143 25.8718 32.2101 15.0825 -1515.6587 -1160.0256 -519.3591 -70.1486 13.7095 15.5485 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON25 ALCAMI 2024-09-21T00:00:00.000 0 Electronic spectrum Fenoxycarb CONF12 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1015.2299721 RMSD=1.812e-09 PG=C01 [X(C17H19N1O4)] 0 -3.2595887976 -1.9797595763 -0.1133605281 0 2.1799813211 -1.7316516958 0.918775314 0 -0.7128378351 1.834310112 -0.740882825 0 -2.7702043845 2.2592020796 0.1455118014 0 -2.4646842628 0.6250168537 -1.4214793179 0 -4.0411299162 -0.7764243807 -0.0716129348 0 -3.8146999156 0.0894057181 -1.3111169085 0 -1.9204293216 -1.8930987124 0.1886785835 0 0.8148676227 -1.7911284665 0.6734691815 0 -1.0315660143 -2.5411833604 -0.6718024933 0 -1.4372315479 -1.2332851467 1.3210728062 0 0.3381177479 -2.4914448426 -0.4297363321 0 -0.0668241874 -1.1783483191 1.5562365071 0 2.9065366766 -0.7157278412 0.3316404915 0 -2.0464179326 1.6273487609 -0.5992003037 0 2.3446464004 0.2604926614 -0.4924383362 0 4.2746781781 -0.7066589867 0.612050679 0 -0.1449807581 2.9197089351 0.0376228684 0 3.1709785487 1.2446497524 -1.0376327291 0 5.0819938003 0.2830077676 0.0632242684 0 4.5363093805 1.2653332005 -0.7666643826 0 0.1437118597 2.5028051893 1.4689731901 0 -5.08005412 -1.1097660814 -0.0411347381 0 -3.8397161313 -0.1952362741 0.8311772993 0 -4.0142237448 -0.4986285548 -2.2091684358 0 -4.5178810098 0.9256044027 -1.285510123 0 -1.4302077081 -3.0698059308 -1.5294158046 0 -2.1199153388 -0.7517613993 2.0091077855 0 1.0419458919 -2.9742939806 -1.0968059362 0 0.327156033 -0.6574340868 2.4198202021 0 -1.748478397 0.0604580435 -1.8513671453 0 1.2836018661 0.2659281159 -0.7016245569 0 4.6801004173 -1.4772367267 1.2564404386 0 -0.8277486068 3.7701394413 0.0011799477 0 0.7731010241 3.1706584006 -0.4937720152 0 2.7330500941 1.9982784988 -1.6830359471 0 6.1435888381 0.2862248337 0.2838110571 0 5.1692053923 2.033285331 -1.1952937877 0 -0.7801852223 2.2285058413 1.9798739711 0 0.8364170544 1.6605043578 1.4912788927 0 0.6015240273 3.3387663791 2.0058236448 Gaussian 16 21-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C17H19NO4)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.1861999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.2596,-1.9798,-.1134;2.18,-1.7317,.9188;-.7128,1.8343,-.7409;-2.7702,2.2592,.1455;-2.4647,.625,-1.4215;-4.0411,-.7764,-.0716;-3.8147,.0894,-1.3111;-1.9204,-1.8931,.1887;.8149,-1.7911,.6735;-1.0316,-2.5412,-.6718;-1.4372,-1.2333,1.3211;.3381,-2.4914,-.4297;-.0668,-1.1783,1.5562;2.9065,-.7157,.3316;-2.0464,1.6273,-.5992;2.3446,.2605,-.4924;4.2747,-.7067,.6121;-.145,2.9197,.0376;3.171,1.2447,-1.0376;5.082,.283,.0632;4.5363,1.2653,-.7667;.1437,2.5028,1.469;-5.0801,-1.1098,-.0411;-3.8397,-.1952,.8312;-4.0142,-.4986,-2.2092;-4.5179,.9256,-1.2855;-1.4302,-3.0698,-1.5294;-2.1199,-.7518,2.0091;1.0419,-2.9743,-1.0968;.3272,-.6574,2.4198;-1.7485,.0605,-1.8514;1.2836,.2659,-.7016;4.6801,-1.4772,1.2564;-.8277,3.7701,.0012;.7731,3.1707,-.4938;2.733,1.9983,-1.683;6.1436,.2862,.2838;5.1692,2.0333,-1.1953;-.7802,2.2285,1.9799;.8364,1.6605,1.4913;.6015,3.3388,2.0058; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Fenoxycarb CONF12 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 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 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1161 A 1029 A 1029 1485 1161 80 80 1848.7317856209 41 41 41 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0478079482 0.000000 5.542182 0.000000 4.628915 4.882515 0.000000 4.274963 6.405403 2.280128 0.000000 3.021243 5.709956 2.234853 2.284593 0.000000 1.435467 6.371464 4.282684 3.298094 2.504268 0.000000 2.454427 6.650178 3.604359 2.814383 1.456572 1.528824 0.000000 1.375531 4.168030 4.026902 4.238583 3.038047 2.410826 3.125375 0.000000 4.154019 1.388254 4.180679 5.434764 4.580614 5.016521 5.376605 2.779797 0.000000 2.364559 3.674141 4.387631 5.170548 3.555372 3.540067 3.882597 1.396610 2.404507 0.000000 2.436352 3.673478 3.766503 3.918702 3.468507 2.988073 3.785537 1.396836 2.408844 2.417998 0.000000 3.647658 2.405874 4.462452 5.706244 4.307155 4.716710 4.968251 2.416917 1.390969 1.391799 2.792877 0.000000 3.691011 2.400133 3.843202 4.595124 4.227133 4.313530 4.886255 2.411832 1.390021 2.784278 1.391523 2.415013 0.000000 6.310064 1.380113 4.555532 6.411727 5.806982 6.959624 6.965767 4.970537 2.376639 4.455091 4.484993 3.213976 3.248773 0.000000 3.836542 5.607993 1.356961 1.215607 1.362262 3.167862 2.449268 3.609734 4.636014 4.290904 3.498826 4.762267 4.054212 5.557718 0.000000 6.047304 2.446891 3.447729 5.528428 4.911788 6.483088 6.215871 4.826256 2.812243 4.390942 4.452280 3.406354 3.475992 1.395648 4.600124 0.000000 7.675427 2.352115 5.758669 7.657961 7.164329 8.344155 8.352864 6.321886 3.626312 5.759339 5.779789 4.446042 4.467955 1.396611 6.846238 2.424933 0.000000 5.807613 5.274186 1.451421 2.709190 3.574299 5.371528 4.826650 5.132071 4.849495 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.3574,-1.7942,-.0936;2.137,-1.9019,.6238;-.657,1.9446,-.4881;-2.6367,2.3685,.5606;-2.5042,.8933,-1.1788;-4.0724,-.5674,.1168;-3.8717,.411,-1.0406;-2.0008,-1.8003,.1332;.7591,-1.8735,.4577;-1.1962,-2.3954,-.8409;-1.4214,-1.284,1.2946;.1857,-2.4334,-.6793;-.0389,-1.3161,1.4499;2.8808,-.8647,.0987;-1.9894,1.7849,-.2868;2.3246,.2162,-.5869;4.2612,-.947,.2945;.0088,2.9166,.3596;3.1685,1.2129,-1.0796;5.0863,.0565,-.2002;4.5462,1.1433,-.8919;.3556,2.3409,1.7213;-5.1238,-.8545,.177;-3.791,-.0926,1.0596;-4.1513,-.0711,-1.9795;-4.5283,1.2712,-.8879;-1.669,-2.8137,-1.7215;-2.0387,-.8458,2.0681;.8252,-2.876,-1.4334;.4292,-.9059,2.3359;-1.8433,.3443,-1.7063;1.2551,.2915,-.7292;4.662,-1.7978,.8319;-.6302,3.7964,.4508;.9073,3.1792,-.1989;2.7344,2.0485,-1.6178;6.1574,-.0114,-.0457;5.1927,1.922,-1.2789;-.5511,2.0574,2.2575;1.0042,1.4702,1.6163;.8853,3.0951,2.3107; 0.4637181 0.2058471 0.1627373 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= 1029 RedAO= T EigKep= 1.13D-06 NBF= 1029 NBsUse= 1026 1.00D-06 EigRej= 9.71D-07 NBFU= 1026 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= 1148 1148 1148 1148 1148 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1015.23527237734 -1015.30221750267 -0.066945125335 -1015.30217105192 0.000046450755 -1015.30255700943 -0.000385957506 -1015.30258474144 -0.000027732013 -1015.30259178918 -0.000007047741 -1015.30259214471 -0.000000355527 -1015.30259220380 -0.000000059091 -1015.30259220705 -0.000000003255 -1015.30259220771 -0.000000000662 -1015.30259220756 0.000000000154 -1015.30259220742 0.000000000142 -1015.30259221 12 1.010781897873e+03 -6.065572842954e+03 2.190804375201e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1412861802 LenY= 1411512720 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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1.09003 1.09206 1.09831 1.10153 1.10727 1.10899 1.11794 1.12220 1.12832 1.13111 1.13584 1.14472 1.15153 1.15858 1.16126 1.16872 1.17253 1.17734 1.17886 1.18454 1.18601 1.18910 1.19467 1.20039 1.20282 1.20730 1.21278 1.21556 1.22112 1.22729 1.23351 1.23768 1.23984 1.24295 1.24791 1.25019 1.25230 1.26139 1.26496 1.26786 1.27416 1.27689 1.28484 1.28822 1.29353 1.29455 1.30155 1.30696 1.30805 1.31242 1.31821 1.32513 1.32706 1.33020 1.33763 1.34627 1.34828 1.34924 1.35474 1.35490 1.36388 1.36888 1.37061 1.37528 1.37994 1.38679 1.38729 1.39640 1.39924 1.40327 1.40616 1.41341 1.41564 1.42154 1.42605 1.42947 1.43389 1.44085 1.44364 1.44933 1.45659 1.45780 1.46185 1.46654 1.46807 1.47572 1.47726 1.48165 1.48673 1.49214 1.49935 1.50175 1.50991 1.51480 1.51991 1.52311 1.53305 1.53865 1.54815 1.55638 1.56177 1.56446 1.56909 1.57590 1.58112 1.59066 1.59216 1.59886 1.59990 1.60923 1.62181 1.63905 1.64310 1.65049 1.65581 1.66308 1.67108 1.67883 1.68701 1.69186 1.69495 1.70686 1.71815 1.73264 1.74243 1.74556 1.75303 1.75695 1.75964 1.77095 1.77643 1.78313 1.79491 1.80200 1.81160 1.82338 1.83598 1.84441 1.85594 1.86562 1.87234 1.87740 1.89197 1.92024 1.92815 1.92933 1.94269 1.94488 1.94963 1.96277 1.96885 1.97422 1.98520 1.98977 1.99632 2.00547 2.01718 2.02804 2.03095 2.03412 2.04526 2.06552 2.06648 2.07104 2.08304 2.09479 2.10308 2.10897 2.12407 2.13374 2.14066 2.15870 2.16058 2.16554 2.17600 2.18543 2.20126 2.20762 2.21210 2.22224 2.23606 2.24548 2.26830 2.27048 2.27290 2.29311 2.30542 2.32207 2.33267 2.35576 2.36726 2.37276 2.39601 2.40750 2.41394 2.42017 2.42549 2.42752 2.43582 2.44072 2.45778 2.47125 2.48178 2.49969 2.50853 2.51778 2.52962 2.54593 2.56159 2.56447 2.58572 2.59739 2.62926 2.64607 2.65058 2.67312 2.67994 2.70146 2.71923 2.73719 2.74714 2.75882 2.76620 2.77294 2.78153 2.79267 2.80265 2.80824 2.81907 2.82102 2.82682 2.83496 2.83719 2.83973 2.85880 2.86721 2.87080 2.87379 2.88052 2.88846 2.89371 2.89595 2.90343 2.90918 2.91315 2.92290 2.92621 2.92889 2.94424 2.95053 2.95544 2.96042 2.97067 2.97406 2.98334 2.99757 2.99791 3.00903 3.01731 3.02592 3.03817 3.04360 3.04819 3.05763 3.06877 3.07729 3.08334 3.08748 3.09614 3.10440 3.10792 3.11432 3.11790 3.12190 3.13206 3.14549 3.16024 3.16817 3.17641 3.17824 3.18616 3.18855 3.20484 3.21051 3.21967 3.23379 3.23873 3.24256 3.25338 3.25548 3.26129 3.27277 3.27556 3.28510 3.28845 3.29334 3.29931 3.30561 3.30941 3.31494 3.32018 3.33183 3.33450 3.33928 3.34684 3.35097 3.36253 3.37110 3.38021 3.39112 3.40009 3.40314 3.41545 3.42358 3.42877 3.43376 3.44314 3.45579 3.46029 3.47083 3.48215 3.48466 3.49257 3.51161 3.51661 3.52852 3.53390 3.53619 3.54651 3.55767 3.57178 3.58157 3.58917 3.59665 3.60980 3.61341 3.62775 3.63983 3.64982 3.66664 3.67032 3.68149 3.68327 3.68947 3.69693 3.70862 3.71524 3.72135 3.72469 3.72640 3.73328 3.73735 3.74157 3.76558 3.77876 3.79476 3.80215 3.80593 3.81683 3.83054 3.84062 3.84570 3.85456 3.87844 3.88893 3.89970 3.91175 3.91611 3.93254 3.93993 3.95630 3.95884 3.97144 3.99047 4.00377 4.03777 4.04890 4.05440 4.06707 4.07782 4.09540 4.11885 4.12880 4.13585 4.15623 4.15950 4.16823 4.17181 4.18202 4.19813 4.19904 4.21130 4.21845 4.23793 4.24967 4.26008 4.26341 4.27961 4.29153 4.30688 4.31663 4.32739 4.33301 4.33989 4.34567 4.34833 4.35310 4.35728 4.36116 4.37437 4.37528 4.38742 4.38984 4.39448 4.40486 4.41723 4.41997 4.43128 4.44346 4.45236 4.46154 4.47417 4.47915 4.49222 4.50313 4.50992 4.51674 4.51958 4.53965 4.54058 4.54958 4.56138 4.57036 4.57585 4.57770 4.58419 4.58977 4.59353 4.60689 4.61100 4.62665 4.62980 4.64710 4.65132 4.65942 4.68344 4.68553 4.70075 4.71367 4.72698 4.75124 4.75983 4.78343 4.80583 4.81436 4.82543 4.83272 4.85580 4.86423 4.86783 4.91322 4.92364 4.94868 4.97098 5.00699 5.02436 5.08195 5.12376 5.15933 5.17716 5.20897 5.23023 5.25173 5.26111 5.32107 5.33833 5.34757 5.36882 5.38540 5.39244 5.40490 5.42994 5.45553 5.47158 5.47990 5.50463 5.51947 5.53154 5.54466 5.55474 5.56749 5.58309 5.60542 5.61779 5.63926 5.64467 5.68368 5.70753 5.72672 5.74233 5.77828 5.79836 5.80756 5.84155 5.85294 5.87085 5.87249 5.90507 5.91636 5.92759 5.93336 5.94799 5.94986 5.96436 5.99274 6.01502 6.03582 6.05582 6.07811 6.15017 6.16367 6.20882 6.28933 6.30393 6.37670 6.41169 6.42360 6.42941 6.50272 6.69402 6.70563 6.72241 6.75594 6.82856 6.83470 7.01967 7.09230 7.10915 7.11414 7.11719 7.14734 7.15259 7.17058 7.19144 7.19742 7.21192 7.24416 7.25732 7.26753 7.28915 7.29770 7.30647 7.32012 7.32405 7.33524 7.35073 7.35140 7.36831 7.38008 7.38910 7.40431 7.41491 7.43152 7.44213 7.44842 7.45670 7.48156 7.48327 7.50303 7.50842 7.54135 7.55313 7.56453 7.58174 7.59854 7.61465 7.62601 7.64092 7.64651 7.67208 7.69277 7.71347 7.73302 7.76393 7.86152 7.86729 7.91305 7.91778 7.92378 7.94075 7.94862 7.96173 7.97192 7.98473 7.99393 8.01230 8.02185 8.02517 8.04330 8.13231 8.13994 8.18071 8.21013 8.21389 8.27333 8.27761 8.29525 8.30035 8.31251 8.32061 8.34258 8.39871 8.43003 8.46961 8.47304 8.47721 8.50319 8.57057 8.66006 8.76088 9.37886 9.38848 10.43378 10.63302 10.84528 11.21572 11.33771 14.43106 14.44852 14.46532 14.47146 14.47805 14.49803 14.50730 14.52965 14.58464 14.62734 14.63947 14.70542 14.81750 14.99315 15.00560 15.03897 15.07894 15.12184 15.15215 15.20850 24.01934 24.04622 24.28514 24.30308 24.48215 24.49799 24.96258 24.97037 24.97932 24.99499 25.21826 25.37419 25.38377 25.41105 25.42267 25.80335 25.81706 36.13796 50.23959 50.27979 50.32134 50.51339 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.759863 -0.766201 -0.503465 -0.740227 -0.533401 0.192666 0.016148 0.395413 0.324812 -0.329389 -0.144381 -0.146731 -0.038566 0.096316 0.969202 -0.002611 -0.231582 0.118133 0.110756 -0.015885 -0.432818 -0.611385 0.140165 0.173908 0.156627 0.154297 0.147619 0.142948 0.146741 0.145514 0.207323 0.243973 0.135042 0.162103 0.152566 0.128588 0.130065 0.133148 0.175511 0.213116 0.143808 -0.00000 -0.0851 0.3887 -1.1544 1.2210 -123.9428 -136.2454 -126.9087 6.3421 4.1729 0.6681 5.0895 -7.2131 2.1236 6.3421 4.1729 0.6681 -29.8836 29.6884 3.6316 28.2117 -0.2737 -11.2414 -24.4334 -1.8297 -16.6705 -0.1253 -5504.0184 -2400.5225 -762.4492 -1.2295 78.7328 17.7338 23.1798 32.3064 13.4793 -1507.6462 -1157.2548 -518.5861 -68.0574 14.3580 13.7850 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON25 ALCAMI 2024-09-21T00:00:00.000 0 Single Point Fenoxycarb CONF12 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1015.3025922 RMSD=2.364e-09 Dipole=-0.0125922,0.1044526,-0.4687215 Quadrupole=2.9538612,-4.6540486,1.7001874,5.3565094,2.6335201,1.6199593 PG=C01 [X(C17H19N1O4)] 0 -3.2595887976 -1.9797595763 -0.1133605281 0 2.1799813211 -1.7316516958 0.918775314 0 -0.7128378351 1.834310112 -0.740882825 0 -2.7702043845 2.2592020796 0.1455118014 0 -2.4646842628 0.6250168537 -1.4214793179 0 -4.0411299162 -0.7764243807 -0.0716129348 0 -3.8146999156 0.0894057181 -1.3111169085 0 -1.9204293216 -1.8930987124 0.1886785835 0 0.8148676227 -1.7911284665 0.6734691815 0 -1.0315660143 -2.5411833604 -0.6718024933 0 -1.4372315479 -1.2332851467 1.3210728062 0 0.3381177479 -2.4914448426 -0.4297363321 0 -0.0668241874 -1.1783483191 1.5562365071 0 2.9065366766 -0.7157278412 0.3316404915 0 -2.0464179326 1.6273487609 -0.5992003037 0 2.3446464004 0.2604926614 -0.4924383362 0 4.2746781781 -0.7066589867 0.612050679 0 -0.1449807581 2.9197089351 0.0376228684 0 3.1709785487 1.2446497524 -1.0376327291 0 5.0819938003 0.2830077676 0.0632242684 0 4.5363093805 1.2653332005 -0.7666643826 0 0.1437118597 2.5028051893 1.4689731901 0 -5.08005412 -1.1097660814 -0.0411347381 0 -3.8397161313 -0.1952362741 0.8311772993 0 -4.0142237448 -0.4986285548 -2.2091684358 0 -4.5178810098 0.9256044027 -1.285510123 0 -1.4302077081 -3.0698059308 -1.5294158046 0 -2.1199153388 -0.7517613993 2.0091077855 0 1.0419458919 -2.9742939806 -1.0968059362 0 0.327156033 -0.6574340868 2.4198202021 0 -1.748478397 0.0604580435 -1.8513671453 0 1.2836018661 0.2659281159 -0.7016245569 0 4.6801004173 -1.4772367267 1.2564404386 0 -0.8277486068 3.7701394413 0.0011799477 0 0.7731010241 3.1706584006 -0.4937720152 0 2.7330500941 1.9982784988 -1.6830359471 0 6.1435888381 0.2862248337 0.2838110571 0 5.1692053923 2.033285331 -1.1952937877 0 -0.7801852223 2.2285058413 1.9798739711 0 0.8364170544 1.6605043578 1.4912788927 0 0.6015240273 3.3387663791 2.0058236448