Gaussian 16 GINC-CIBELES24 PAULAPLA Optimization fenbuconazole CONF10 gas EM64L-G16RevC.01 13-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 41 41 88 88 638 (5D, 7F) 6-311+G(d,p) 117 117 C1[X(C19H17ClN4)] C1[X(C19H17ClN4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 319.6830999999998 0 1 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2512723/Gau-21877.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2512723/" chk=/home/paulapla/almacen/ADAMA/censo_results/fenbuconazole/gas/CONF10/opt-b3l #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 fenbuconazole CONF10 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 35 14 14 14 14 12 12 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 34.9688527 14.0030740 14.0030740 14.0030740 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 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 3 2 2 2 2 0 0 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 -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 R43 1 2 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 24 3 8 19 23 19 23 12 7 8 9 12 10 25 26 27 28 13 14 11 29 30 15 16 17 31 18 32 21 33 22 34 20 35 20 36 37 38 24 39 24 40 41 1.7291 1.3376 1.4327 1.3443 1.3089 1.3059 1.3513 1.1494 1.5476 1.5518 1.5234 1.4654 1.5326 1.0932 1.0929 1.0893 1.0908 1.3925 1.3888 1.5033 1.092 1.0926 1.3908 1.3896 1.384 1.0827 1.3877 1.0825 1.3852 1.0844 1.3848 1.0831 1.3878 1.0819 1.3842 1.0818 1.0796 1.0816 1.3854 1.0814 1.3851 1.081 1.0786 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 3 3 8 2 19 7 7 7 8 8 9 6 6 6 10 10 25 2 2 2 6 6 27 6 6 13 7 7 7 11 11 29 10 10 15 9 9 17 9 9 18 11 11 21 11 11 22 13 13 20 14 14 20 2 2 4 17 17 18 15 15 24 16 16 24 3 3 4 1 1 21 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 8 19 19 23 23 8 9 12 9 12 12 10 25 26 25 26 26 6 27 28 27 28 28 13 14 14 11 29 30 29 30 30 15 16 16 17 31 31 18 32 32 21 33 33 22 34 34 20 35 35 20 36 36 4 37 37 18 38 38 24 39 39 24 40 40 4 41 41 21 22 22 120.7582 109.6463 129.4632 102.6443 102.7524 107.3942 114.6452 106.6645 108.4915 108.8116 110.6606 116.6865 107.2177 108.7407 108.1688 109.5658 105.9144 113.5809 107.8333 108.7967 110.4349 107.9727 108.0833 119.7167 121.5194 118.6453 114.0269 109.755 107.0257 110.4505 109.3792 105.825 120.3534 121.3529 118.2252 120.7822 120.6426 118.5567 120.6045 120.3599 119.0354 121.3789 119.7506 118.8683 121.2435 119.7198 119.0172 120.1695 119.6168 120.2107 120.3495 119.4308 120.2197 110.0628 123.2734 126.6629 119.4172 120.1806 120.4021 119.1232 120.6085 120.2681 119.3122 120.3741 120.3095 114.8904 121.7529 123.3559 119.65 119.6811 120.6687 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A72 A73 5 5 12 12 6 6 3 3 -1 -2 182.8037 estimate D2E/DX2|estimate D2E/DX2 178.2339 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 8 19 3 3 3 19 19 19 3 3 8 8 2 2 23 23 19 19 8 8 8 9 9 9 12 12 12 7 7 7 9 9 9 12 12 12 7 7 8 8 12 12 6 6 6 25 25 25 26 26 26 6 6 14 14 6 6 13 13 7 7 29 29 30 30 10 10 16 16 10 10 15 15 9 9 31 31 9 9 32 32 11 11 33 33 11 11 34 34 13 13 35 35 14 14 36 36 15 15 39 39 16 16 40 40 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 3 3 8 8 8 8 8 8 19 19 19 19 23 23 19 19 23 23 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 23 23 6 27 28 6 27 28 4 37 4 37 4 41 2 37 3 41 10 25 26 10 25 26 10 25 26 2 27 28 2 27 28 2 27 28 13 14 13 14 13 14 11 29 30 11 29 30 11 29 30 17 31 17 31 18 32 18 32 15 16 15 16 15 16 21 33 21 33 22 34 22 34 20 35 20 35 20 36 20 36 24 39 24 39 24 40 24 40 18 38 18 38 17 38 17 38 1 22 1 22 1 21 1 21 -176.6924 -0.4947 89.0175 -33.7072 -150.7035 -86.3425 150.9328 33.9365 0.6648 -179.0143 176.4318 -3.2473 0.1824 -179.5114 -0.5088 179.1567 0.202 179.8903 175.1026 53.6942 -60.4023 -64.2737 174.3179 60.2214 58.5834 -62.825 -176.9214 -179.6583 -58.3781 59.598 55.9021 177.1824 -64.8415 -64.5594 56.7209 174.697 -45.6064 138.407 74.4096 -101.5769 -166.2833 17.7302 71.3674 -53.1436 -167.5376 -167.726 67.7629 -46.631 -52.7073 -177.2184 68.3877 -178.1951 3.3934 -2.0935 179.4951 177.5523 -2.6461 1.5241 -178.6743 75.5877 -101.3494 -160.2741 22.7889 -44.1901 138.8729 -175.0673 4.3938 1.9641 -178.5748 174.7343 -3.6458 -2.266 179.3539 1.1609 -178.1993 179.6049 0.2446 -0.0239 -179.9929 -179.8281 0.2029 -0.1369 179.7338 -179.6026 0.2681 0.7372 -178.5271 179.1285 -0.1359 0.3727 -179.7715 179.7292 -0.4151 -0.9371 179.2075 179.0317 -0.8237 178.3588 -1.4571 -1.5123 178.6717 -178.652 1.1639 0.6128 -179.5712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 662 A 638 A 1017 662 2164.6473213615 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= 638 RedAO= T EigKep= 1.18D-06 NBF= 638 NBsUse= 634 1.00D-06 EigRej= 9.19D-07 NBFU= 634 Berny optimization. local minimum Step number 20 out of a maximum of 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00094 0.00212 0.00366 0.00587 0.00976 0.01064 0.01542 0.01697 0.01790 0.01930 0.02203 0.02239 0.02249 0.02253 0.02261 0.02263 0.02272 0.02276 0.02279 0.02283 0.02287 0.02287 0.02291 0.02302 0.02488 0.02595 0.02603 0.02968 0.03938 0.04243 0.04436 0.04772 0.04894 0.05338 0.05574 0.06170 0.07167 0.07567 0.08138 0.08586 0.09235 0.09640 0.09865 0.12741 0.13042 0.13394 0.15856 0.15952 0.15991 0.15999 0.15999 0.16000 0.16000 0.16004 0.16011 0.16053 0.16106 0.18500 0.19975 0.21194 0.21946 0.22014 0.22038 0.22175 0.23221 0.23321 0.23469 0.23712 0.24626 0.24995 0.25085 0.26991 0.27854 0.28673 0.29238 0.30524 0.30601 0.32524 0.34294 0.34463 0.34570 0.34607 0.34751 0.34879 0.34983 0.35482 0.35642 0.35761 0.35775 0.35786 0.35809 0.35844 0.35888 0.35967 0.36081 0.36465 0.36503 0.41460 0.43268 0.43291 0.43423 0.43485 0.46480 0.47487 0.47667 0.47846 0.47987 0.48154 0.48216 0.48283 0.49545 0.51977 0.55757 0.56489 0.62974 0.67018 1.35004 -2.36370434e-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 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3.32674 2.57100 2.73507 2.56127 2.49619 2.49129 2.57771 2.17771 2.95414 2.96188 2.90397 2.77872 2.91812 2.06777 2.06598 2.05926 2.06179 2.64397 2.63674 2.85761 2.06553 2.06847 2.64241 2.63851 2.62781 2.04668 2.63510 2.04694 2.63003 2.05188 2.63050 2.04847 2.63547 2.04788 2.62881 2.04815 2.03875 2.04782 2.62917 2.04579 2.62676 2.04492 2.03916 2.10734 1.90995 2.26416 1.78877 1.79489 1.86515 1.99674 1.86552 1.89930 1.90311 1.93123 2.03742 1.86712 1.89059 1.89018 1.91062 1.85982 1.99247 1.87082 1.89335 1.92419 1.88060 1.90075 2.08909 2.12115 2.07151 1.99351 1.90989 1.86726 1.92568 1.90557 1.85608 2.09906 2.11819 2.06457 2.10739 2.10259 2.07270 2.10520 2.09428 2.08368 2.11800 2.08864 2.07644 2.11618 2.08784 2.07849 2.09761 2.08814 2.09733 2.09975 2.08508 2.09835 1.92406 2.14464 2.21441 2.08453 2.09729 2.10136 2.07532 2.11146 2.09638 2.07829 2.10772 2.09699 2.00708 2.12340 2.15268 2.08476 2.08532 2.11308 3.19543 3.11697 -3.09008 -0.00590 1.62686 -0.50943 -2.55934 -1.44432 2.70259 0.65267 0.00871 -3.12060 3.08613 -0.04318 0.00141 -3.13223 -0.00725 3.12145 0.00363 3.13712 3.07097 0.95171 -1.04707 -1.10884 3.05508 1.05630 1.03533 -1.08394 -3.08271 -3.12712 -1.02029 1.05195 0.99152 3.09835 -1.11260 -1.11657 0.99027 3.06251 -0.83614 2.36380 1.24816 -1.83508 -2.94432 0.25562 1.28531 -0.88312 -2.88712 -2.89078 1.22398 -0.78002 -0.86958 -3.03801 1.24118 -3.11547 0.06065 -0.03057 -3.13763 3.10550 -0.04205 0.02168 -3.12586 1.27006 -1.81442 -2.85316 0.34554 -0.81931 2.37939 -3.04988 0.07563 0.03634 -3.12134 3.04609 -0.05574 -0.03949 -3.14132 0.01829 -3.10868 3.12593 -0.00104 -0.00052 3.14004 -3.13619 0.00437 -0.00358 3.13150 -3.12920 0.00589 0.00985 -3.11154 3.11189 -0.00950 0.00336 -3.13567 3.13025 -0.00878 -0.01218 3.12684 3.13045 -0.01371 3.10797 -0.02740 -0.02717 3.12064 -3.11102 0.02435 0.01050 -3.13732 -0.00001 -0.00000 -0.00001 0.00002 0.00001 -0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 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 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0.00004 0.00001 0.00003 0.00001 -0.00004 -0.00005 -0.00004 -0.00004 0.00037 0.00047 0.00036 0.00046 0.00044 0.00053 0.00017 0.00019 0.00007 0.00009 -0.00018 -0.00022 -0.00008 -0.00012 -0.00000 0.00001 0.00002 0.00003 0.00002 0.00003 0.00002 0.00004 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00002 0.00004 0.00006 -0.00002 0.00003 -0.00002 0.00002 0.00001 -0.00003 -0.00000 -0.00005 -0.00011 -0.00009 -0.00012 -0.00010 0.00010 0.00008 0.00009 0.00007 3.32672 2.57101 2.73506 2.56128 2.49619 2.49129 2.57772 2.17771 2.95414 2.96192 2.90395 2.77871 2.91813 2.06778 2.06599 2.05925 2.06179 2.64395 2.63675 2.85759 2.06553 2.06847 2.64241 2.63852 2.62783 2.04668 2.63509 2.04695 2.63004 2.05188 2.63049 2.04847 2.63545 2.04788 2.62883 2.04815 2.03875 2.04782 2.62916 2.04580 2.62677 2.04492 2.03916 2.10731 1.90997 2.26417 1.78873 1.79487 1.86514 1.99681 1.86552 1.89929 1.90311 1.93118 2.03751 1.86711 1.89061 1.89013 1.91058 1.85982 1.99250 1.87079 1.89338 1.92418 1.88059 1.90076 2.08913 2.12111 2.07151 1.99348 1.90989 1.86720 1.92571 1.90561 1.85610 2.09906 2.11818 2.06458 2.10738 2.10260 2.07270 2.10520 2.09427 2.08370 2.11799 2.08864 2.07645 2.11617 2.08784 2.07850 2.09761 2.08814 2.09734 2.09976 2.08509 2.09834 1.92406 2.14466 2.21440 2.08453 2.09730 2.10136 2.07533 2.11146 2.09639 2.07830 2.10772 2.09699 2.00712 2.12338 2.15266 2.08477 2.08532 2.11308 3.19544 3.11700 -3.09022 -0.00594 1.62707 -0.50919 -2.55911 -1.44423 2.70270 0.65279 0.00867 -3.12059 3.08620 -0.04306 0.00152 -3.13226 -0.00715 3.12149 0.00350 3.13712 3.07071 0.95146 -1.04731 -1.10908 3.05486 1.05609 1.03508 -1.08417 -3.08294 -3.12703 -1.02023 1.05200 0.99154 3.09833 -1.11262 -1.11647 0.99032 3.06256 -0.83591 2.36404 1.24843 -1.83481 -2.94410 0.25585 1.28502 -0.88342 -2.88741 -2.89106 1.22368 -0.78031 -0.86992 -3.03836 1.24083 -3.11544 0.06067 -0.03054 -3.13763 3.10545 -0.04210 0.02164 -3.12590 1.27043 -1.81396 -2.85279 0.34600 -0.81888 2.37992 -3.04971 0.07582 0.03641 -3.12125 3.04591 -0.05596 -0.03957 -3.14145 0.01829 -3.10868 3.12595 -0.00101 -0.00050 3.14007 -3.13617 0.00440 -0.00357 3.13152 -3.12920 0.00589 0.00985 -3.11152 3.11194 -0.00944 0.00334 -3.13565 3.13023 -0.00876 -0.01217 3.12681 3.13045 -0.01375 3.10786 -0.02749 -0.02728 3.12054 -3.11092 0.02444 0.01059 -3.13724 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000004 0.001419 0.000400 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.158758e-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 R43 1 2 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 24 3 8 19 23 19 23 12 7 8 9 12 10 25 26 27 28 13 14 11 29 30 15 16 17 31 18 32 21 33 22 34 20 35 20 36 37 38 24 39 24 40 41 1.7604 1.3605 1.4473 1.3554 1.3209 1.3183 1.3641 1.1524 1.5633 1.5674 1.5367 1.4704 1.5442 1.0942 1.0933 1.0897 1.0911 1.3991 1.3953 1.5122 1.093 1.0946 1.3983 1.3962 1.3906 1.0831 1.3944 1.0832 1.3918 1.0858 1.392 1.084 1.3946 1.0837 1.3911 1.0838 1.0789 1.0837 1.3913 1.0826 1.39 1.0821 1.0791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 3 3 8 2 19 7 7 7 8 8 9 6 6 6 10 10 25 2 2 2 6 6 27 6 6 13 7 7 7 11 11 29 10 10 15 9 9 17 9 9 18 11 11 21 11 11 22 13 13 20 14 14 20 2 2 4 17 17 18 15 15 24 16 16 24 3 3 4 1 1 21 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 8 19 19 23 23 8 9 12 9 12 12 10 25 26 25 26 26 6 27 28 27 28 28 13 14 14 11 29 30 29 30 30 15 16 16 17 31 31 18 32 32 21 33 33 22 34 34 20 35 35 20 36 36 4 37 37 18 38 38 24 39 39 24 40 40 4 41 41 21 22 22 120.7418 109.4321 129.7266 102.4888 102.8397 106.8652 114.4047 106.8864 108.8218 109.0402 110.6516 116.7354 106.9782 108.3231 108.2995 109.4704 106.56 114.1603 107.1903 108.4811 110.2482 107.7507 108.9051 119.6963 121.5328 118.6886 114.2199 109.4286 106.9862 110.3331 109.1809 106.3455 120.267 121.3634 118.2913 120.7444 120.4697 118.7571 120.6193 119.9936 119.3861 121.3523 119.6702 118.9712 121.248 119.6246 119.0889 120.1844 119.6418 120.1684 120.3071 119.4664 120.2265 110.2403 122.879 126.8765 119.4346 120.1661 120.3992 118.9071 120.9778 120.114 119.0775 120.7636 120.1488 114.997 121.6619 123.3395 119.4479 119.4803 121.0708 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A72 5 12 6 3 -1 183.0846 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 8 19 3 3 3 19 19 19 3 3 8 8 2 2 23 23 19 19 8 8 8 9 9 9 12 12 12 7 7 7 9 9 9 12 12 12 7 7 8 8 12 12 6 6 6 25 25 25 26 26 26 6 6 14 14 6 6 13 13 7 7 29 29 30 30 10 10 16 16 10 10 15 15 9 9 31 31 9 9 32 32 11 11 33 33 11 11 34 34 13 13 35 35 14 14 36 36 15 15 39 39 16 16 40 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 3 3 8 8 8 8 8 8 19 19 19 19 23 23 19 19 23 23 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 23 23 6 27 28 6 27 28 4 37 4 37 4 41 2 37 3 41 10 25 26 10 25 26 10 25 26 2 27 28 2 27 28 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0559476703 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.6830999999998 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AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.744117 0.000000 9.856948 1.360514 0.000000 9.605342 2.193481 2.264579 0.000000 8.416232 3.798687 3.676617 5.242102 0.000000 6.969085 2.531473 3.369293 4.428569 2.621706 0.000000 6.754686 3.842127 4.667517 5.880828 3.391810 1.563261 0.000000 8.108809 1.447339 2.441087 3.606521 3.485573 1.567358 2.514379 0.000000 5.874079 2.967894 3.996018 4.259523 3.483074 1.536714 2.605844 2.524329 0.000000 6.059452 5.154962 5.893057 7.055663 3.664149 2.645810 1.544202 3.954403 3.241724 0.000000 4.551853 5.754910 6.665351 7.403801 4.597545 3.315268 2.566550 4.693315 3.192013 1.512184 0.000000 7.718840 3.005299 3.263167 4.689809 1.152396 1.470436 2.437496 2.474374 2.473368 3.018467 3.898727 0.000000 5.125133 3.702165 4.941666 4.842411 4.829540 2.539553 3.074748 3.165075 1.399127 3.684646 3.241895 3.768821 0.000000 6.020949 3.448773 4.188607 4.131870 3.479720 2.559513 3.786180 3.495941 1.395301 4.134899 3.946951 2.810271 2.403898 0.000000 4.018702 6.425208 7.491295 8.057337 5.866543 4.169002 3.249510 5.297096 3.922521 2.524577 1.398303 5.048634 3.454392 4.836922 0.000000 4.019617 6.048620 6.881415 7.395996 4.593968 3.758841 3.530606 5.254372 3.222929 2.536528 1.396239 4.065815 3.436734 3.469104 2.399042 0.000000 4.444171 4.668601 5.876943 5.290298 5.856277 3.826783 4.411534 4.416609 2.424967 4.789078 3.997662 4.891489 1.390576 2.780209 4.033436 3.832335 0.000000 5.459186 4.465837 5.254984 4.639558 4.806944 3.841957 4.938341 4.658281 2.423487 5.150693 4.596094 4.200098 2.777440 1.394436 5.273558 3.870286 2.405616 0.000000 8.596449 1.355367 2.216974 1.318334 4.775235 3.389425 4.756566 2.537581 3.202967 5.983658 6.292531 3.986257 3.652682 3.420964 6.847316 6.418867 4.254897 4.049984 0.000000 4.637014 4.998567 6.017750 5.203783 5.852314 4.343213 5.196378 5.042394 2.807108 5.429086 4.618613 5.070301 2.414297 2.416075 4.924578 4.036614 1.394629 1.391106 4.437465 0.000000 2.728209 7.234256 8.370813 8.616804 6.881758 5.156657 4.489698 6.258823 4.534412 3.811945 2.432555 6.065938 3.804199 5.243509 1.391752 2.784832 3.893558 5.315947 7.430024 4.698867 0.000000 2.727595 6.895488 7.821516 7.992159 5.822540 4.825129 4.697103 6.219442 3.935052 3.818897 2.429727 5.265963 3.783725 3.999326 2.781778 1.392001 3.677945 3.907960 7.029612 3.743015 2.421582 0.000000 10.275479 2.091196 1.320925 1.364066 4.601562 4.342008 5.764133 3.479656 4.585119 6.941406 7.538628 4.259599 5.438067 4.487347 8.339907 7.589701 6.119308 5.285318 2.097124 6.057531 9.073922 8.379654 0.000000 1.760433 7.424864 8.497968 8.563238 6.843200 5.413267 5.071452 6.647967 4.515557 4.301127 2.791934 6.136597 3.933703 4.853742 2.396811 2.398025 3.689893 4.665917 7.491514 4.095142 1.391297 1.390020 9.069228 0.000000 7.797460 4.011048 4.619563 6.170286 3.422497 2.154087 1.094219 2.643326 3.508641 2.154751 3.470962 2.651944 4.066710 4.620352 4.121706 4.472555 5.435372 5.865277 5.127582 6.210076 5.435868 5.707461 5.845389 6.093678 0.000000 6.483711 4.076464 5.103776 6.062878 4.415082 2.171084 1.093271 2.710618 2.840298 2.169158 2.743329 3.379394 2.792775 4.187656 2.933263 3.861374 4.104033 5.159474 4.825095 5.131188 4.099450 4.811417 6.130186 4.889062 1.753420 0.000000 8.956011 2.052930 2.530040 4.205118 3.514536 2.196882 2.726473 1.089711 3.476672 4.176134 5.190555 2.700963 4.162014 4.409167 5.824191 5.878271 5.462254 5.652499 3.328902 6.102816 6.923949 6.967470 3.764991 7.412802 2.393636 3.035266 0.000000 7.839638 2.070343 3.263855 3.968589 4.480337 2.165577 2.704666 1.091052 2.756460 4.188335 4.739620 3.399182 2.878171 3.923841 5.054545 5.434409 4.098740 4.888646 2.741552 4.968584 5.933038 6.259721 4.126801 6.461215 2.949031 2.441386 1.774344 0.000000 6.545945 5.276657 5.800310 7.095712 2.962467 2.828839 2.168445 4.235623 3.492830 1.093032 2.151763 2.633842 4.258765 4.079562 3.409627 2.651401 5.308945 5.173702 6.165196 5.706146 4.577874 4.038878 6.838983 4.811398 2.546052 3.066171 4.381848 4.713494 0.000000 6.541908 5.946308 6.652719 7.952536 4.434331 3.530541 2.137820 4.635771 4.263499 1.094588 2.138335 3.883034 4.564033 5.222166 2.731551 3.320462 5.673616 6.222823 6.854056 6.419575 4.091484 4.509478 7.779862 4.802561 2.345660 2.534857 4.670932 4.779112 1.751073 0.000000 5.368345 3.955632 5.254826 5.346227 5.271291 2.740023 2.811996 3.131908 2.160406 3.571972 3.244623 4.148204 1.083054 3.392553 3.138087 3.835485 2.134441 3.860256 4.060757 3.386837 3.623861 4.243820 5.886720 4.127502 3.727969 2.169446 4.001337 2.551185 4.362676 4.252886 0.000000 6.844371 3.504076 3.894600 4.125259 2.776603 2.765957 4.076785 3.694597 2.152039 4.370197 4.435093 2.429141 3.390150 1.083196 5.516301 3.900721 3.863347 2.144784 3.663779 3.392097 6.044140 4.598297 4.196393 5.624073 4.739326 4.700412 4.436436 4.372832 4.051417 5.445711 4.296445 0.000000 4.867861 6.566905 7.645791 8.343813 6.238995 4.398204 3.213418 5.309312 4.426559 2.723523 2.153452 5.376239 3.901769 5.526105 1.085808 3.386480 4.641278 6.077748 7.083197 5.697217 2.140068 3.867555 8.579535 3.377692 3.895774 2.677081 5.701201 4.948193 3.749767 2.585258 3.298086 6.190842 0.000000 4.867075 5.876558 6.526146 7.147707 3.881789 3.664657 3.697685 5.218465 3.246554 2.742102 2.149622 3.579224 3.856810 3.178903 3.384894 1.084005 4.308863 3.723157 6.307187 4.252312 3.868714 2.140075 7.211578 3.377180 4.529101 4.285255 5.787470 5.607402 2.419367 3.615944 4.409465 3.319053 4.287528 0.000000 4.170591 5.466148 6.737844 6.045244 6.860593 4.683604 5.054066 5.149561 3.402368 5.408523 4.492726 5.857086 2.144456 3.863780 4.186434 4.447951 1.083690 3.390438 4.986310 2.153696 3.794182 4.078950 6.962551 3.715135 6.067087 4.545398 6.167988 4.638998 6.060016 6.173529 2.447609 4.946930 4.696403 5.092778 0.000000 5.958855 5.143603 5.736397 4.984120 5.207086 4.704355 5.861552 5.509573 3.399824 5.979608 5.429271 4.805080 3.861205 2.146168 6.184058 4.520815 3.391516 1.083833 4.657031 2.151258 6.157196 4.461231 5.597682 5.339437 6.744692 6.174255 6.460165 5.839919 5.856093 7.062568 4.944071 2.459107 7.045647 4.203551 4.291754 0.000000 7.891648 2.142098 3.243634 2.146851 5.355134 3.554547 4.780579 2.873875 3.017276 5.954249 6.037467 4.439130 3.055800 3.354771 6.410728 6.166828 3.463173 3.721391 1.078862 3.781300 6.841906 6.607741 3.155389 6.912111 5.315320 4.647504 3.820831 2.715197 6.283234 6.824875 3.444832 3.895307 6.659475 6.215381 4.067497 4.441530 0.000000 4.536365 5.959776 6.952210 5.904436 6.855326 5.426848 6.244211 6.085783 3.890702 6.398489 5.455500 6.122354 3.396441 3.399900 5.638693 4.764483 2.153646 2.152937 5.257199 1.083660 5.174559 4.190024 6.861078 4.413719 7.272615 6.129244 7.156361 5.961613 6.675412 7.364053 4.278565 4.287580 6.445728 5.012557 2.483791 2.485118 4.538826 0.000000 2.862964 7.923012 9.123095 9.283027 7.862848 5.975584 5.235774 6.926469 5.363610 4.680910 3.415805 6.995634 4.444897 6.143448 2.158698 3.867374 4.424669 6.135385 8.060052 5.342966 1.082587 3.399437 9.812479 2.149207 6.127106 4.670531 7.580697 6.458829 5.531404 4.816167 4.096422 7.004076 2.475001 4.951251 4.066138 6.993813 7.384565 5.706689 0.000000 2.862785 7.356927 8.203399 8.220458 6.158008 5.454532 5.543200 6.853359 4.435883 4.689297 3.411191 5.727247 4.401883 4.155827 3.863861 2.156297 4.071180 3.811930 7.383280 3.760520 3.399514 1.082125 8.637709 2.148043 6.545215 5.742788 7.642231 6.973272 4.729047 5.437616 5.031544 4.658743 4.949620 2.472589 4.515517 4.111656 6.982780 4.014709 4.288522 0.000000 11.214509 3.131631 2.098959 2.154769 5.114567 5.274440 6.686569 4.464496 5.555294 7.811941 8.460374 4.982185 6.472042 5.316997 9.328183 8.450137 7.110264 6.070503 3.137714 6.935854 10.074254 9.256123 1.079077 10.018120 6.693316 7.123404 4.612751 5.161132 7.609795 8.640236 6.952684 4.878471 9.584884 7.981947 7.971738 6.236902 4.167110 7.688521 10.841128 9.449401 0.000000 C19H17ClN4 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 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4624011 0.1482695 0.1287663 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= 656 656 656 656 656 MxSgAt= 41 MxSgA2= 41. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2117.7044468222 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 -0.0516976167 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2153.8415977497 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 -0.0571842849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2130.4051201695 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 -0.0533688559 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2122.5986525876 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 -0.0523358471 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2137.1751969862 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 -0.0537043339 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2144.4349751158 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 -0.0546650699 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2142.8212803762 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 -0.0545810122 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2144.3323068030 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 -0.0547708537 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2146.3018912652 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 -0.0552144572 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2144.9417649612 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 -0.0550131388 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2142.5540753833 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 -0.0546346510 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2143.4520965198 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 -0.0547998441 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2143.3311751335 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 -0.0548086475 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2142.7746303200 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 -0.0548268611 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2142.0322594328 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 -0.0547439111 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2141.5106826138 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 -0.0546987565 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2141.3925986837 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 -0.0546948217 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2141.3899802493 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 -0.0546997295 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2141.4886316288 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 -0.0547067705 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= 638 RedAO= T EigKep= 1.03D-06 NBF= 638 NBsUse= 635 1.00D-06 EigRej= 8.83D-07 NBFU= 635 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= 654 654 654 654 654 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1413.18039563055 -1413.37338732561 -0.192991695055 -1413.66150420064 -0.288116875027 -1413.20841144912 0.453092751517 -1413.70405284068 -0.495641391562 -1413.74844341267 -0.044390571994 -1413.74904804685 -0.000604634176 -1413.74907507440 -0.000027027545 -1413.74907785247 -0.000002778073 -1413.74907833804 -0.000000485571 -1413.74907835559 -0.000000017547 -1413.74907835862 -0.000000003034 -1413.74907835918 -0.000000000563 -1413.74907835907 0.000000000119 -1413.74907835912 -0.000000000056 -1413.74907835922 -0.000000000103 -1413.74907836 16 1.409170820914e+03 -7.637443721916e+03 2.649932448952e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830260911 LenY= 2829822005 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. 1.05510018e+00 3.78464089e-01 -1.60085751e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 17 7 7 7 7 6 6 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 0.010806701 0.008313904 -0.003740761 0.006981304 0.000378821 0.009484377 -0.009472871 -0.016282162 -0.000507048 -0.003373635 0.012491582 -0.008804893 -0.001545126 -0.004858856 -0.004349040 -0.000279428 -0.002629353 -0.001819756 -0.001207083 -0.001207268 0.006344196 -0.000102766 -0.001737253 0.009300603 0.000558001 0.000627977 0.000029419 0.000504149 -0.004593210 0.000291047 -0.000536109 -0.002871681 0.000527754 0.000220275 0.001339524 0.000978911 -0.000254653 0.000841010 0.005600482 -0.002665832 -0.002589148 -0.003811346 -0.000369614 -0.000668781 0.005124301 -0.001841414 -0.003098153 -0.004094859 0.002686707 0.003108305 0.002832324 -0.000283131 0.000392011 -0.005123798 0.011451157 0.010141000 0.006975799 0.002944813 0.003900879 -0.002104905 0.002364255 0.001541298 0.004579243 0.000633429 -0.000266689 -0.005370186 -0.012811937 0.000830932 -0.012575482 -0.004972736 -0.003531790 0.001424255 -0.000964970 -0.000606452 0.000155634 0.000474784 0.000626753 -0.000079030 -0.000718253 -0.000689835 -0.000330518 0.000462140 0.000872366 -0.000235765 -0.000622298 0.000137245 -0.001044258 0.000638314 -0.000609650 0.001338765 0.000026865 -0.000402466 0.000017326 -0.000479587 -0.000913509 0.000265979 -0.000524298 -0.000137093 0.001032308 -0.000713248 -0.000064868 -0.000332893 0.000894600 0.000743944 0.000701277 0.000012418 0.000146443 -0.001505771 0.000126489 -0.000838542 0.000178785 0.000943768 0.000984990 -0.000668403 0.000861816 0.000722712 0.000370768 0.000614298 0.000547357 -0.000775257 -0.000467294 -0.000092292 -0.000279583 0.016282162 0.004114145 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1413.75202262413 -1413.75203055396 -0.000007929831 -1413.75203049804 0.000000055914 -1413.75203063462 -0.000000136581 -1413.75203064051 -0.000000005888 -1413.75203064157 -0.000000001062 -1413.75203064192 -0.000000000347 -1413.75203064201 -0.000000000088 -1413.75203064219 -0.000000000180 -1413.75203064207 0.000000000115 -1413.75203064 10 1.408540718654e+03 -7.590591005835e+03 2.626864331681e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830260911 LenY= 2829822005 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) PT122262.300S Tue Jul 13 10:12:35 2021 1.10790153e+00 3.72206145e-01 -1.52062731e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1413.7520306 6.218E-9 5.911E-6 -14.0807891,-1.3460909,15.4268799,0.7827907,-6.3099777,-2.7051617 C01 [X(C19H17Cl1N4)] 0.9989445 0.2774554 1.6135114 -0.000011429 -0.000002940 0.000001462 -0.000009247 -0.000013926 -0.000004622 -0.000001513 -0.000021881 0.000003887 0.000005943 0.000014084 -0.000012506 0.000001287 -0.000002678 -0.000004370 0.000008558 0.000010700 0.000004170 -0.000002006 -0.000000927 -0.000004720 -0.000007390 0.000007461 -0.000001596 -0.000009884 -0.000003177 -0.000007713 0.000019911 0.000001501 -0.000004751 -0.000011298 -0.000005942 0.000008776 0.000001682 0.000006882 0.000000955 0.000001910 -0.000002825 0.000003125 0.000002007 -0.000001572 -0.000001935 -0.000001726 0.000001214 0.000003781 0.000000778 0.000007440 -0.000008902 0.000001697 0.000004518 -0.000001907 -0.000001013 -0.000002990 0.000001604 0.000004928 0.000013596 0.000003082 -0.000001468 0.000003807 0.000002642 -0.000003718 -0.000002308 -0.000005928 -0.000009586 -0.000007689 0.000001865 0.000001545 0.000002236 0.000013242 0.000020312 0.000014516 0.000003836 -0.000000357 -0.000003804 -0.000000616 0.000005210 -0.000000487 0.000000967 -0.000000629 0.000000596 -0.000000728 -0.000001369 -0.000002477 0.000000653 -0.000004157 -0.000000900 -0.000001082 -0.000004779 0.000001738 0.000004565 -0.000002259 -0.000000443 0.000001368 -0.000001163 -0.000003583 0.000001791 0.000002556 -0.000002600 -0.000000814 0.000002045 -0.000003784 -0.000000378 0.000000448 -0.000000342 0.000000427 -0.000000967 0.000001767 0.000000010 -0.000002166 0.000000359 -0.000001420 0.000000983 -0.000000904 -0.000000143 0.000002577 -0.000002793 0.000001993 0.000001737 -0.000001159 -0.000001209 0.000002011 -0.000000284 0.000001138 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CIBELES24 PAULAPLA Optimization fenbuconazole CONF10 gas EM64L-G16RevC.01 117 C1[X(C19H17ClN4)] 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 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization fenbuconazole CONF10 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 35 14 14 14 14 12 12 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 34.9688527 14.0030740 14.0030740 14.0030740 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 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 3 2 2 2 2 0 0 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 14.2400000 4.5500000 4.5500000 4.5500000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/fenbuconazole/gas/CONF10/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 R43 1 2 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 24 3 8 19 23 19 23 12 7 8 9 12 10 25 26 27 28 13 14 11 29 30 15 16 17 31 18 32 21 33 22 34 20 35 20 36 37 38 24 39 24 40 41 1.7604 1.3605 1.4473 1.3554 1.3209 1.3183 1.3641 1.1524 1.5633 1.5674 1.5367 1.4704 1.5442 1.0942 1.0933 1.0897 1.0911 1.3991 1.3953 1.5122 1.093 1.0946 1.3983 1.3962 1.3906 1.0831 1.3944 1.0832 1.3918 1.0858 1.392 1.084 1.3946 1.0837 1.3911 1.0838 1.0789 1.0837 1.3913 1.0826 1.39 1.0821 1.0791 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 3 3 8 2 19 7 7 7 8 8 9 6 6 6 10 10 25 2 2 2 6 6 27 6 6 13 7 7 7 11 11 29 10 10 15 9 9 17 9 9 18 11 11 21 11 11 22 13 13 20 14 14 20 2 2 4 17 17 18 15 15 24 16 16 24 3 3 4 1 1 21 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 8 19 19 23 23 8 9 12 9 12 12 10 25 26 25 26 26 6 27 28 27 28 28 13 14 14 11 29 30 29 30 30 15 16 16 17 31 31 18 32 32 21 33 33 22 34 34 20 35 35 20 36 36 4 37 37 18 38 38 24 39 39 24 40 40 4 41 41 21 22 22 120.7418 109.4321 129.7266 102.4888 102.8397 106.8652 114.4047 106.8864 108.8218 109.0402 110.6516 116.7354 106.9782 108.3231 108.2995 109.4704 106.56 114.1603 107.1903 108.4811 110.2482 107.7507 108.9051 119.6963 121.5328 118.6886 114.2199 109.4286 106.9862 110.3331 109.1809 106.3455 120.267 121.3634 118.2913 120.7444 120.4697 118.7571 120.6193 119.9936 119.3861 121.3523 119.6702 118.9712 121.248 119.6246 119.0889 120.1844 119.6418 120.1684 120.3071 119.4664 120.2265 110.2403 122.879 126.8765 119.4346 120.1661 120.3992 118.9071 120.9778 120.114 119.0775 120.7636 120.1488 114.997 121.6619 123.3395 119.4479 119.4803 121.0708 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A72 A73 5 5 12 12 6 6 3 3 -1 -2 183.0846 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.5894 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 8 19 3 3 3 19 19 19 3 3 8 8 2 2 23 23 19 19 8 8 8 9 9 9 12 12 12 7 7 7 9 9 9 12 12 12 7 7 8 8 12 12 6 6 6 25 25 25 26 26 26 6 6 14 14 6 6 13 13 7 7 29 29 30 30 10 10 16 16 10 10 15 15 9 9 31 31 9 9 32 32 11 11 33 33 11 11 34 34 13 13 35 35 14 14 36 36 15 15 39 39 16 16 40 40 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 3 3 8 8 8 8 8 8 19 19 19 19 23 23 19 19 23 23 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 23 23 6 27 28 6 27 28 4 37 4 37 4 41 2 37 3 41 10 25 26 10 25 26 10 25 26 2 27 28 2 27 28 2 27 28 13 14 13 14 13 14 11 29 30 11 29 30 11 29 30 17 31 17 31 18 32 18 32 15 16 15 16 15 16 21 33 21 33 22 34 22 34 20 35 20 35 20 36 20 36 24 39 24 39 24 40 24 40 18 38 18 38 17 38 17 38 1 22 1 22 1 21 1 21 -177.0484 -0.3381 93.2119 -29.1881 -146.6393 -82.7532 154.8467 37.3955 0.4989 -178.7973 176.8221 -2.4741 0.0806 -179.4635 -0.4154 178.8457 0.208 179.7435 175.9537 54.5287 -59.9927 -63.532 175.043 60.5216 59.3201 -62.1049 -176.6263 -179.1709 -58.4583 60.2723 56.8097 177.5223 -63.7471 -63.9745 56.7381 175.4687 -47.9074 135.4359 71.5145 -105.1422 -168.6971 14.6462 73.6427 -50.599 -165.4195 -165.6294 70.129 -44.6916 -49.8233 -174.065 71.1145 -178.5034 3.4751 -1.7517 -179.7731 177.9318 -2.4093 1.2423 -179.0988 72.7693 -103.9587 -163.474 19.798 -46.9432 136.3288 -174.7452 4.3333 2.082 -178.8395 174.5281 -3.1939 -2.2627 -179.9846 1.0479 -178.1143 179.1026 -0.0595 -0.0297 179.9111 -179.6907 0.2502 -0.2051 179.422 -179.2899 0.3372 0.5643 -178.2781 178.2982 -0.5442 0.1925 -179.6607 179.3502 -0.5029 -0.6978 179.155 179.3618 -0.7854 178.0737 -1.5701 -1.5566 178.7996 -178.2483 1.3954 0.6014 -179.7549 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00097 0.00233 0.00464 0.00621 0.00730 0.01027 0.01422 0.01499 0.01646 0.01695 0.01714 0.01748 0.01809 0.02070 0.02187 0.02221 0.02310 0.02321 0.02469 0.02502 0.02569 0.02642 0.02804 0.02829 0.02841 0.02951 0.03690 0.03848 0.04167 0.04308 0.04575 0.04851 0.05168 0.05794 0.05918 0.06641 0.06931 0.07222 0.07598 0.08006 0.08125 0.08321 0.08564 0.10842 0.11067 0.11282 0.11391 0.11574 0.11621 0.11825 0.11931 0.12121 0.12303 0.12553 0.12661 0.12954 0.13749 0.15881 0.17266 0.17658 0.18167 0.18482 0.18909 0.19159 0.19309 0.19443 0.20308 0.20868 0.22212 0.22424 0.23189 0.25072 0.25213 0.25546 0.25799 0.26362 0.28491 0.29090 0.29216 0.30693 0.31209 0.32562 0.32831 0.32915 0.33606 0.33840 0.33875 0.33893 0.34688 0.35129 0.35555 0.35632 0.35650 0.35818 0.35974 0.36096 0.36185 0.36250 0.36942 0.37056 0.38610 0.41205 0.41251 0.41344 0.42023 0.42322 0.45738 0.46368 0.46411 0.46556 0.46775 0.50581 0.50695 0.51000 0.57758 0.60369 1.25124 Angle between quadratic step and forces= 74.63 degrees. 1 2 0.00043525 0.00000008 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3.32674 2.57100 2.73507 2.56127 2.49619 2.49129 2.57771 2.17771 2.95414 2.96188 2.90397 2.77872 2.91812 2.06777 2.06598 2.05926 2.06179 2.64397 2.63674 2.85761 2.06553 2.06847 2.64241 2.63851 2.62781 2.04668 2.63510 2.04694 2.63003 2.05188 2.63050 2.04847 2.63547 2.04788 2.62881 2.04815 2.03875 2.04782 2.62917 2.04579 2.62676 2.04492 2.03916 2.10734 1.90995 2.26416 1.78877 1.79489 1.86515 1.99674 1.86552 1.89930 1.90311 1.93123 2.03742 1.86712 1.89059 1.89018 1.91062 1.85982 1.99247 1.87082 1.89335 1.92419 1.88060 1.90075 2.08909 2.12115 2.07151 1.99351 1.90989 1.86726 1.92568 1.90557 1.85608 2.09906 2.11819 2.06457 2.10739 2.10259 2.07270 2.10520 2.09428 2.08368 2.11800 2.08864 2.07644 2.11618 2.08784 2.07849 2.09761 2.08814 2.09733 2.09975 2.08508 2.09835 1.92406 2.14464 2.21441 2.08453 2.09729 2.10136 2.07532 2.11146 2.09638 2.07829 2.10772 2.09699 2.00708 2.12340 2.15268 2.08476 2.08532 2.11308 3.19543 3.11697 -3.09008 -0.00590 1.62686 -0.50943 -2.55934 -1.44432 2.70259 0.65267 0.00871 -3.12060 3.08613 -0.04318 0.00141 -3.13223 -0.00725 3.12145 0.00363 3.13712 3.07097 0.95171 -1.04707 -1.10884 3.05508 1.05630 1.03533 -1.08394 -3.08271 -3.12712 -1.02029 1.05195 0.99152 3.09835 -1.11260 -1.11657 0.99027 3.06251 -0.83614 2.36380 1.24816 -1.83508 -2.94432 0.25562 1.28531 -0.88312 -2.88712 -2.89078 1.22398 -0.78002 -0.86958 -3.03801 1.24118 -3.11547 0.06065 -0.03057 -3.13763 3.10550 -0.04205 0.02168 -3.12586 1.27006 -1.81442 -2.85316 0.34554 -0.81931 2.37939 -3.04988 0.07563 0.03634 -3.12134 3.04609 -0.05574 -0.03949 -3.14132 0.01829 -3.10868 3.12593 -0.00104 -0.00052 3.14004 -3.13619 0.00437 -0.00358 3.13150 -3.12920 0.00589 0.00985 -3.11154 3.11189 -0.00950 0.00336 -3.13567 3.13025 -0.00878 -0.01218 3.12684 3.13045 -0.01371 3.10797 -0.02740 -0.02717 3.12064 -3.11102 0.02435 0.01050 -3.13732 -0.00001 -0.00000 -0.00001 0.00002 0.00001 -0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 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 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00000 -0.00001 0.00003 0.00001 0.00001 0.00002 0.00000 0.00001 0.00003 -0.00002 0.00000 0.00003 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00006 0.00001 0.00000 -0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00002 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00003 0.00001 -0.00000 -0.00001 0.00002 0.00000 -0.00003 -0.00002 -0.00000 0.00007 -0.00000 0.00001 -0.00001 -0.00006 0.00009 -0.00001 0.00001 -0.00006 -0.00006 0.00002 0.00001 -0.00003 0.00004 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00004 -0.00002 -0.00009 0.00006 0.00007 0.00004 0.00002 -0.00001 -0.00001 -0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00003 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00002 0.00003 -0.00002 -0.00002 0.00003 0.00000 -0.00004 0.00004 0.00006 -0.00014 -0.00000 0.00032 0.00035 0.00036 0.00015 0.00019 0.00019 -0.00004 -0.00001 0.00011 0.00014 0.00004 -0.00002 0.00006 0.00003 -0.00006 0.00000 -0.00030 -0.00028 -0.00031 -0.00025 -0.00022 -0.00025 -0.00029 -0.00026 -0.00029 0.00013 0.00008 0.00007 0.00004 -0.00000 -0.00002 0.00012 0.00007 0.00006 0.00012 0.00012 0.00017 0.00017 0.00012 0.00012 -0.00026 -0.00028 -0.00027 -0.00025 -0.00028 -0.00026 -0.00029 -0.00031 -0.00030 0.00004 -0.00001 0.00004 -0.00001 -0.00006 -0.00006 -0.00006 -0.00006 0.00040 0.00050 0.00039 0.00048 0.00050 0.00060 0.00019 0.00024 0.00010 0.00015 -0.00021 -0.00028 -0.00011 -0.00019 -0.00000 0.00001 0.00005 0.00006 0.00003 0.00005 0.00003 0.00005 0.00003 0.00005 -0.00002 0.00000 -0.00000 -0.00000 0.00007 0.00007 -0.00002 0.00003 -0.00003 0.00002 0.00001 -0.00004 -0.00001 -0.00006 -0.00019 -0.00015 -0.00021 -0.00017 0.00018 0.00014 0.00018 0.00014 -0.00007 -0.00000 -0.00001 0.00003 0.00001 0.00001 0.00002 0.00000 0.00001 0.00003 -0.00002 0.00000 0.00003 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00006 0.00001 0.00000 -0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00002 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00003 0.00001 -0.00000 -0.00001 0.00002 0.00000 -0.00003 -0.00002 -0.00000 0.00007 -0.00000 0.00001 -0.00001 -0.00006 0.00009 -0.00001 0.00001 -0.00006 -0.00006 0.00002 0.00001 -0.00003 0.00004 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00004 -0.00002 -0.00009 0.00006 0.00007 0.00004 0.00002 -0.00001 -0.00001 -0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00003 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00002 0.00003 -0.00002 -0.00002 0.00003 0.00000 -0.00004 0.00004 0.00006 -0.00014 -0.00000 0.00032 0.00035 0.00036 0.00015 0.00019 0.00019 -0.00004 -0.00001 0.00011 0.00014 0.00004 -0.00002 0.00006 0.00003 -0.00006 0.00000 -0.00030 -0.00028 -0.00031 -0.00025 -0.00022 -0.00025 -0.00029 -0.00026 -0.00029 0.00013 0.00008 0.00007 0.00004 -0.00000 -0.00002 0.00012 0.00007 0.00006 0.00012 0.00012 0.00017 0.00017 0.00012 0.00012 -0.00026 -0.00028 -0.00027 -0.00025 -0.00028 -0.00026 -0.00029 -0.00031 -0.00030 0.00004 -0.00001 0.00004 -0.00001 -0.00006 -0.00006 -0.00006 -0.00006 0.00040 0.00050 0.00039 0.00048 0.00050 0.00060 0.00019 0.00024 0.00010 0.00015 -0.00021 -0.00028 -0.00011 -0.00019 -0.00000 0.00001 0.00005 0.00006 0.00003 0.00005 0.00003 0.00005 0.00003 0.00005 -0.00002 0.00000 -0.00000 -0.00000 0.00007 0.00007 -0.00002 0.00003 -0.00003 0.00002 0.00001 -0.00004 -0.00001 -0.00006 -0.00019 -0.00015 -0.00021 -0.00017 0.00018 0.00014 0.00018 0.00014 3.32667 2.57100 2.73506 2.56130 2.49620 2.49130 2.57773 2.17772 2.95414 2.96191 2.90395 2.77872 2.91815 2.06778 2.06599 2.05925 2.06179 2.64397 2.63674 2.85755 2.06554 2.06848 2.64241 2.63853 2.62782 2.04668 2.63509 2.04695 2.63004 2.05188 2.63048 2.04848 2.63546 2.04788 2.62882 2.04815 2.03875 2.04782 2.62917 2.04580 2.62679 2.04493 2.03916 2.10733 1.90997 2.26416 1.78874 1.79487 1.86515 1.99681 1.86552 1.89931 1.90310 1.93117 2.03750 1.86711 1.89061 1.89013 1.91056 1.85985 1.99248 1.87079 1.89340 1.92418 1.88060 1.90074 2.08909 2.12114 2.07152 1.99347 1.90987 1.86717 1.92573 1.90563 1.85612 2.09907 2.11818 2.06457 2.10738 2.10258 2.07272 2.10520 2.09427 2.08371 2.11799 2.08864 2.07644 2.11617 2.08784 2.07850 2.09761 2.08815 2.09734 2.09976 2.08509 2.09834 1.92405 2.14466 2.21440 2.08453 2.09730 2.10135 2.07534 2.11144 2.09638 2.07832 2.10771 2.09698 2.00711 2.12338 2.15266 2.08479 2.08533 2.11305 3.19547 3.11703 -3.09021 -0.00590 1.62717 -0.50908 -2.55898 -1.44416 2.70277 0.65287 0.00867 -3.12061 3.08624 -0.04304 0.00145 -3.13225 -0.00719 3.12147 0.00357 3.13712 3.07067 0.95143 -1.04738 -1.10909 3.05485 1.05605 1.03504 -1.08420 -3.08300 -3.12699 -1.02021 1.05202 0.99156 3.09834 -1.11262 -1.11645 0.99034 3.06256 -0.83603 2.36392 1.24833 -1.83491 -2.94420 0.25575 1.28505 -0.88340 -2.88738 -2.89103 1.22370 -0.78028 -0.86987 -3.03832 1.24089 -3.11543 0.06064 -0.03053 -3.13765 3.10544 -0.04211 0.02163 -3.12592 1.27047 -1.81392 -2.85277 0.34602 -0.81881 2.37998 -3.04969 0.07587 0.03644 -3.12119 3.04588 -0.05602 -0.03961 -3.14151 0.01829 -3.10868 3.12598 -0.00098 -0.00049 3.14009 -3.13616 0.00441 -0.00355 3.13155 -3.12922 0.00589 0.00985 -3.11154 3.11196 -0.00943 0.00334 -3.13564 3.13022 -0.00876 -0.01217 3.12680 3.13045 -0.01377 3.10778 -0.02755 -0.02738 3.12047 -3.11084 0.02449 0.01067 -3.13718 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000004 0.001575 0.000435 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.451284e-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 R43 1 2 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 24 3 8 19 23 19 23 12 7 8 9 12 10 25 26 27 28 13 14 11 29 30 15 16 17 31 18 32 21 33 22 34 20 35 20 36 37 38 24 39 24 40 41 1.7604 1.3605 1.4473 1.3554 1.3209 1.3183 1.3641 1.1524 1.5633 1.5674 1.5367 1.4704 1.5442 1.0942 1.0933 1.0897 1.0911 1.3991 1.3953 1.5122 1.093 1.0946 1.3983 1.3962 1.3906 1.0831 1.3944 1.0832 1.3918 1.0858 1.392 1.084 1.3946 1.0837 1.3911 1.0838 1.0789 1.0837 1.3913 1.0826 1.39 1.0821 1.0791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 3 3 8 2 19 7 7 7 8 8 9 6 6 6 10 10 25 2 2 2 6 6 27 6 6 13 7 7 7 11 11 29 10 10 15 9 9 17 9 9 18 11 11 21 11 11 22 13 13 20 14 14 20 2 2 4 17 17 18 15 15 24 16 16 24 3 3 4 1 1 21 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 8 19 19 23 23 8 9 12 9 12 12 10 25 26 25 26 26 6 27 28 27 28 28 13 14 14 11 29 30 29 30 30 15 16 16 17 31 31 18 32 32 21 33 33 22 34 34 20 35 35 20 36 36 4 37 37 18 38 38 24 39 39 24 40 40 4 41 41 21 22 22 120.7418 109.4321 129.7266 102.4888 102.8397 106.8652 114.4047 106.8864 108.8218 109.0402 110.6516 116.7354 106.9782 108.3231 108.2995 109.4704 106.56 114.1603 107.1903 108.4811 110.2482 107.7507 108.9051 119.6963 121.5328 118.6886 114.2199 109.4286 106.9862 110.3331 109.1809 106.3455 120.267 121.3634 118.2913 120.7444 120.4697 118.7571 120.6193 119.9936 119.3861 121.3523 119.6702 118.9712 121.248 119.6246 119.0889 120.1844 119.6418 120.1684 120.3071 119.4664 120.2265 110.2403 122.879 126.8765 119.4346 120.1661 120.3992 118.9071 120.9778 120.114 119.0775 120.7636 120.1488 114.997 121.6619 123.3395 119.4479 119.4803 121.0708 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A72 5 12 6 3 -1 183.0846 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 8 19 3 3 3 19 19 19 3 3 8 8 2 2 23 23 19 19 8 8 8 9 9 9 12 12 12 7 7 7 9 9 9 12 12 12 7 7 8 8 12 12 6 6 6 25 25 25 26 26 26 6 6 14 14 6 6 13 13 7 7 29 29 30 30 10 10 16 16 10 10 15 15 9 9 31 31 9 9 32 32 11 11 33 33 11 11 34 34 13 13 35 35 14 14 36 36 15 15 39 39 16 16 40 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 3 3 8 8 8 8 8 8 19 19 19 19 23 23 19 19 23 23 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 23 23 6 27 28 6 27 28 4 37 4 37 4 41 2 37 3 41 10 25 26 10 25 26 10 25 26 2 27 28 2 27 28 2 27 28 13 14 13 14 13 14 11 29 30 11 29 30 11 29 30 17 31 17 31 18 32 18 32 15 16 15 16 15 16 21 33 21 33 22 34 22 34 20 35 20 35 20 36 20 36 24 39 24 39 24 40 24 40 18 38 18 38 17 38 17 38 1 22 1 22 1 21 1 -177.0484 -0.3381 93.2119 -29.1881 -146.6393 -82.7532 154.8467 37.3955 0.4989 -178.7973 176.8221 -2.4741 0.0806 -179.4635 -0.4154 178.8457 0.208 179.7435 175.9537 54.5287 -59.9927 -63.532 175.043 60.5216 59.3201 -62.1049 -176.6263 -179.1709 -58.4583 60.2723 56.8097 177.5223 -63.7471 -63.9745 56.7381 175.4687 -47.9074 135.4359 71.5145 -105.1422 -168.6971 14.6462 73.6427 -50.599 -165.4195 -165.6294 70.129 -44.6916 -49.8233 -174.065 71.1145 -178.5034 3.4751 -1.7517 -179.7731 177.9318 -2.4093 1.2423 -179.0988 72.7693 -103.9587 -163.474 19.798 -46.9432 136.3288 -174.7452 4.3333 2.082 -178.8395 174.5281 -3.1939 -2.2627 -179.9846 1.0479 -178.1143 179.1026 -0.0595 -0.0297 179.9111 -179.6907 0.2502 -0.2051 179.422 -179.2899 0.3372 0.5643 -178.2781 178.2982 -0.5442 0.1925 -179.6607 179.3502 -0.5029 -0.6978 179.155 179.3618 -0.7854 178.0737 -1.5701 -1.5566 178.7996 -178.2483 1.3954 0.6014 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2141.4886316288 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 -0.0547067705 0.000000 8.744117 0.000000 9.856948 1.360514 0.000000 9.605342 2.193481 2.264579 0.000000 8.416232 3.798687 3.676617 5.242102 0.000000 6.969085 2.531473 3.369293 4.428569 2.621706 0.000000 6.754686 3.842127 4.667517 5.880828 3.391810 1.563261 0.000000 8.108809 1.447339 2.441087 3.606521 3.485573 1.567358 2.514379 0.000000 5.874079 2.967894 3.996018 4.259523 3.483074 1.536714 2.605844 2.524329 0.000000 6.059452 5.154962 5.893057 7.055663 3.664149 2.645810 1.544202 3.954403 3.241724 0.000000 4.551853 5.754910 6.665351 7.403801 4.597545 3.315268 2.566550 4.693315 3.192013 1.512184 0.000000 7.718840 3.005299 3.263167 4.689809 1.152396 1.470436 2.437496 2.474374 2.473368 3.018467 3.898727 0.000000 5.125133 3.702165 4.941666 4.842411 4.829540 2.539553 3.074748 3.165075 1.399127 3.684646 3.241895 3.768821 0.000000 6.020949 3.448773 4.188607 4.131870 3.479720 2.559513 3.786180 3.495941 1.395301 4.134899 3.946951 2.810271 2.403898 0.000000 4.018702 6.425208 7.491295 8.057337 5.866543 4.169002 3.249510 5.297096 3.922521 2.524577 1.398303 5.048634 3.454392 4.836922 0.000000 4.019617 6.048620 6.881415 7.395996 4.593968 3.758841 3.530606 5.254372 3.222929 2.536528 1.396239 4.065815 3.436734 3.469104 2.399042 0.000000 4.444171 4.668601 5.876943 5.290298 5.856277 3.826783 4.411534 4.416609 2.424967 4.789078 3.997662 4.891489 1.390576 2.780209 4.033436 3.832335 0.000000 5.459186 4.465837 5.254984 4.639558 4.806944 3.841957 4.938341 4.658281 2.423487 5.150693 4.596094 4.200098 2.777440 1.394436 5.273558 3.870286 2.405616 0.000000 8.596449 1.355367 2.216974 1.318334 4.775235 3.389425 4.756566 2.537581 3.202967 5.983658 6.292531 3.986257 3.652682 3.420964 6.847316 6.418867 4.254897 4.049984 0.000000 4.637014 4.998567 6.017750 5.203783 5.852314 4.343213 5.196378 5.042394 2.807108 5.429086 4.618613 5.070301 2.414297 2.416075 4.924578 4.036614 1.394629 1.391106 4.437465 0.000000 2.728209 7.234256 8.370813 8.616804 6.881758 5.156657 4.489698 6.258823 4.534412 3.811945 2.432555 6.065938 3.804199 5.243509 1.391752 2.784832 3.893558 5.315947 7.430024 4.698867 0.000000 2.727595 6.895488 7.821516 7.992159 5.822540 4.825129 4.697103 6.219442 3.935052 3.818897 2.429727 5.265963 3.783725 3.999326 2.781778 1.392001 3.677945 3.907960 7.029612 3.743015 2.421582 0.000000 10.275479 2.091196 1.320925 1.364066 4.601562 4.342008 5.764133 3.479656 4.585119 6.941406 7.538628 4.259599 5.438067 4.487347 8.339907 7.589701 6.119308 5.285318 2.097124 6.057531 9.073922 8.379654 0.000000 1.760433 7.424864 8.497968 8.563238 6.843200 5.413267 5.071452 6.647967 4.515557 4.301127 2.791934 6.136597 3.933703 4.853742 2.396811 2.398025 3.689893 4.665917 7.491514 4.095142 1.391297 1.390020 9.069228 0.000000 7.797460 4.011048 4.619563 6.170286 3.422497 2.154087 1.094219 2.643326 3.508641 2.154751 3.470962 2.651944 4.066710 4.620352 4.121706 4.472555 5.435372 5.865277 5.127582 6.210076 5.435868 5.707461 5.845389 6.093678 0.000000 6.483711 4.076464 5.103776 6.062878 4.415082 2.171084 1.093271 2.710618 2.840298 2.169158 2.743329 3.379394 2.792775 4.187656 2.933263 3.861374 4.104033 5.159474 4.825095 5.131188 4.099450 4.811417 6.130186 4.889062 1.753420 0.000000 8.956011 2.052930 2.530040 4.205118 3.514536 2.196882 2.726473 1.089711 3.476672 4.176134 5.190555 2.700963 4.162014 4.409167 5.824191 5.878271 5.462254 5.652499 3.328902 6.102816 6.923949 6.967470 3.764991 7.412802 2.393636 3.035266 0.000000 7.839638 2.070343 3.263855 3.968589 4.480337 2.165577 2.704666 1.091052 2.756460 4.188335 4.739620 3.399182 2.878171 3.923841 5.054545 5.434409 4.098740 4.888646 2.741552 4.968584 5.933038 6.259721 4.126801 6.461215 2.949031 2.441386 1.774344 0.000000 6.545945 5.276657 5.800310 7.095712 2.962467 2.828839 2.168445 4.235623 3.492830 1.093032 2.151763 2.633842 4.258765 4.079562 3.409627 2.651401 5.308945 5.173702 6.165196 5.706146 4.577874 4.038878 6.838983 4.811398 2.546052 3.066171 4.381848 4.713494 0.000000 6.541908 5.946308 6.652719 7.952536 4.434331 3.530541 2.137820 4.635771 4.263499 1.094588 2.138335 3.883034 4.564033 5.222166 2.731551 3.320462 5.673616 6.222823 6.854056 6.419575 4.091484 4.509478 7.779862 4.802561 2.345660 2.534857 4.670932 4.779112 1.751073 0.000000 5.368345 3.955632 5.254826 5.346227 5.271291 2.740023 2.811996 3.131908 2.160406 3.571972 3.244623 4.148204 1.083054 3.392553 3.138087 3.835485 2.134441 3.860256 4.060757 3.386837 3.623861 4.243820 5.886720 4.127502 3.727969 2.169446 4.001337 2.551185 4.362676 4.252886 0.000000 6.844371 3.504076 3.894600 4.125259 2.776603 2.765957 4.076785 3.694597 2.152039 4.370197 4.435093 2.429141 3.390150 1.083196 5.516301 3.900721 3.863347 2.144784 3.663779 3.392097 6.044140 4.598297 4.196393 5.624073 4.739326 4.700412 4.436436 4.372832 4.051417 5.445711 4.296445 0.000000 4.867861 6.566905 7.645791 8.343813 6.238995 4.398204 3.213418 5.309312 4.426559 2.723523 2.153452 5.376239 3.901769 5.526105 1.085808 3.386480 4.641278 6.077748 7.083197 5.697217 2.140068 3.867555 8.579535 3.377692 3.895774 2.677081 5.701201 4.948193 3.749767 2.585258 3.298086 6.190842 0.000000 4.867075 5.876558 6.526146 7.147707 3.881789 3.664657 3.697685 5.218465 3.246554 2.742102 2.149622 3.579224 3.856810 3.178903 3.384894 1.084005 4.308863 3.723157 6.307187 4.252312 3.868714 2.140075 7.211578 3.377180 4.529101 4.285255 5.787470 5.607402 2.419367 3.615944 4.409465 3.319053 4.287528 0.000000 4.170591 5.466148 6.737844 6.045244 6.860593 4.683604 5.054066 5.149561 3.402368 5.408523 4.492726 5.857086 2.144456 3.863780 4.186434 4.447951 1.083690 3.390438 4.986310 2.153696 3.794182 4.078950 6.962551 3.715135 6.067087 4.545398 6.167988 4.638998 6.060016 6.173529 2.447609 4.946930 4.696403 5.092778 0.000000 5.958855 5.143603 5.736397 4.984120 5.207086 4.704355 5.861552 5.509573 3.399824 5.979608 5.429271 4.805080 3.861205 2.146168 6.184058 4.520815 3.391516 1.083833 4.657031 2.151258 6.157196 4.461231 5.597682 5.339437 6.744692 6.174255 6.460165 5.839919 5.856093 7.062568 4.944071 2.459107 7.045647 4.203551 4.291754 0.000000 7.891648 2.142098 3.243634 2.146851 5.355134 3.554547 4.780579 2.873875 3.017276 5.954249 6.037467 4.439130 3.055800 3.354771 6.410728 6.166828 3.463173 3.721391 1.078862 3.781300 6.841906 6.607741 3.155389 6.912111 5.315320 4.647504 3.820831 2.715197 6.283234 6.824875 3.444832 3.895307 6.659475 6.215381 4.067497 4.441530 0.000000 4.536365 5.959776 6.952210 5.904436 6.855326 5.426848 6.244211 6.085783 3.890702 6.398489 5.455500 6.122354 3.396441 3.399900 5.638693 4.764483 2.153646 2.152937 5.257199 1.083660 5.174559 4.190024 6.861078 4.413719 7.272615 6.129244 7.156361 5.961613 6.675412 7.364053 4.278565 4.287580 6.445728 5.012557 2.483791 2.485118 4.538826 0.000000 2.862964 7.923012 9.123095 9.283027 7.862848 5.975584 5.235774 6.926469 5.363610 4.680910 3.415805 6.995634 4.444897 6.143448 2.158698 3.867374 4.424669 6.135385 8.060052 5.342966 1.082587 3.399437 9.812479 2.149207 6.127106 4.670531 7.580697 6.458829 5.531404 4.816167 4.096422 7.004076 2.475001 4.951251 4.066138 6.993813 7.384565 5.706689 0.000000 2.862785 7.356927 8.203399 8.220458 6.158008 5.454532 5.543200 6.853359 4.435883 4.689297 3.411191 5.727247 4.401883 4.155827 3.863861 2.156297 4.071180 3.811930 7.383280 3.760520 3.399514 1.082125 8.637709 2.148043 6.545215 5.742788 7.642231 6.973272 4.729047 5.437616 5.031544 4.658743 4.949620 2.472589 4.515517 4.111656 6.982780 4.014709 4.288522 0.000000 11.214509 3.131631 2.098959 2.154769 5.114567 5.274440 6.686569 4.464496 5.555294 7.811941 8.460374 4.982185 6.472042 5.316997 9.328183 8.450137 7.110264 6.070503 3.137714 6.935854 10.074254 9.256123 1.079077 10.018120 6.693316 7.123404 4.612751 5.161132 7.609795 8.640236 6.952684 4.878471 9.584884 7.981947 7.971738 6.236902 4.167110 7.688521 10.841128 9.449401 0.000000 C19H17ClN4 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 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4624011 0.1482695 0.1287663 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= 638 RedAO= T EigKep= 1.03D-06 NBF= 638 NBsUse= 635 1.00D-06 EigRej= 8.83D-07 NBFU= 635 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= 657 657 657 657 657 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1413.75203064186 -1413.75203064 1 1.408540718375e+03 -7.590591004408e+03 2.626864330533e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830260911 LenY= 2829822005 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. 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. 12660 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 840000000 NMat= 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 82.37% of shell-pairs survive, threshold= 0.20 IRatSp=82. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 4.81D-14 1.00D-09 XBig12= 2.44D+02 5.07D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 4.81D-14 1.00D-09 XBig12= 6.79D+01 1.25D+00. 123 vectors produced by pass 2 Test12= 4.81D-14 1.00D-09 XBig12= 1.02D+00 8.46D-02. 123 vectors produced by pass 3 Test12= 4.81D-14 1.00D-09 XBig12= 3.68D-03 6.45D-03. 123 vectors produced by pass 4 Test12= 4.81D-14 1.00D-09 XBig12= 9.66D-06 3.12D-04. 120 vectors produced by pass 5 Test12= 4.81D-14 1.00D-09 XBig12= 1.52D-08 9.58D-06. 46 vectors produced by pass 6 Test12= 4.81D-14 1.00D-09 XBig12= 2.16D-11 5.36D-07. 3 vectors produced by pass 7 Test12= 4.81D-14 1.00D-09 XBig12= 2.64D-14 2.22D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 784 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 238.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 268.124 -31.564 240.176 -24.018 -8.470 205.844 364.844 -71.163 400.037 -59.519 -19.638 394.091 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT69896.900S Tue Jul 13 11:25:26 2021 1.10790164e+00 3.72207074e-01 -1.52062865e+00 2.68123986e+02 -3.15642057e+01 2.40175740e+02 -2.40178053e+01 -8.46983939e+00 2.05844138e+02 -2.7352 -0.0022 -0.0021 -0.0015 1.8734 4.0402 14.9443 23.7606 33.3846 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 14.9170 23.7567 33.3818 57.8412 64.4671 68.8400 77.7247 90.1302 125.2764 127.0514 144.2398 180.0196 190.2321 256.7507 262.2479 282.4267 295.0307 353.6531 374.4497 385.2341 399.5460 410.5269 413.3100 422.1015 437.7119 454.3434 526.5937 546.2117 604.0401 632.3049 636.4318 641.0167 648.1619 664.5294 690.4878 703.3511 712.8360 730.7311 757.6425 777.3566 795.1335 823.4757 834.7183 850.9941 855.7127 859.3891 902.0582 921.4490 931.6947 951.3048 963.0458 971.6707 980.5028 989.3234 993.3511 1010.9507 1019.1210 1025.1507 1033.0123 1041.2990 1054.3170 1071.2823 1091.8652 1102.3409 1125.1557 1145.1970 1160.2565 1179.1651 1195.2421 1197.3934 1213.6087 1223.4638 1225.0653 1228.4434 1248.2741 1305.5535 1309.1302 1320.3209 1330.2212 1338.3607 1360.6292 1363.7372 1367.5409 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0.0096718 0.08652 272.4257492|36.9614816|220.5440172|10.0158891|-16.2800412|221.1740979 -0.000011419 -0.000002938 0.000001462 -0.000009256 -0.000013932 -0.000004629 -0.000001497 -0.000021880 0.000003900 0.000005940 0.000014098 -0.000012516 0.000001285 -0.000002683 -0.000004372 0.000008563 0.000010701 0.000004179 -0.000002006 -0.000000930 -0.000004703 -0.000007398 0.000007465 -0.000001589 -0.000009866 -0.000003151 -0.000007691 0.000019915 0.000001486 -0.000004745 -0.000011270 -0.000005914 0.000008793 0.000001685 0.000006888 0.000000950 0.000001915 -0.000002816 0.000003106 0.000001985 -0.000001584 -0.000001930 -0.000001769 0.000001208 0.000003772 0.000000785 0.000007434 -0.000008892 0.000001685 0.000004488 -0.000001879 -0.000000996 -0.000002978 0.000001605 0.000004936 0.000013586 0.000003099 -0.000001460 0.000003819 0.000002672 -0.000003742 -0.000002327 -0.000005914 -0.000009593 -0.000007699 0.000001868 0.000001544 0.000002234 0.000013240 0.000020335 0.000014531 0.000003824 -0.000000353 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AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 13-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C19H17ClN4)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/fenbuconazole/gas/CONF10/opt- #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 fenbuconazole CONF10 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 35 14 14 14 14 12 12 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 34.9688527 14.0030740 14.0030740 14.0030740 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 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 3 2 2 2 2 0 0 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 14.2400000 4.5500000 4.5500000 4.5500000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2141.4886316288 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 -0.0547067705 0.000000 8.744117 0.000000 9.856948 1.360514 0.000000 9.605342 2.193481 2.264579 0.000000 8.416232 3.798687 3.676617 5.242102 0.000000 6.969085 2.531473 3.369293 4.428569 2.621706 0.000000 6.754686 3.842127 4.667517 5.880828 3.391810 1.563261 0.000000 8.108809 1.447339 2.441087 3.606521 3.485573 1.567358 2.514379 0.000000 5.874079 2.967894 3.996018 4.259523 3.483074 1.536714 2.605844 2.524329 0.000000 6.059452 5.154962 5.893057 7.055663 3.664149 2.645810 1.544202 3.954403 3.241724 0.000000 4.551853 5.754910 6.665351 7.403801 4.597545 3.315268 2.566550 4.693315 3.192013 1.512184 0.000000 7.718840 3.005299 3.263167 4.689809 1.152396 1.470436 2.437496 2.474374 2.473368 3.018467 3.898727 0.000000 5.125133 3.702165 4.941666 4.842411 4.829540 2.539553 3.074748 3.165075 1.399127 3.684646 3.241895 3.768821 0.000000 6.020949 3.448773 4.188607 4.131870 3.479720 2.559513 3.786180 3.495941 1.395301 4.134899 3.946951 2.810271 2.403898 0.000000 4.018702 6.425208 7.491295 8.057337 5.866543 4.169002 3.249510 5.297096 3.922521 2.524577 1.398303 5.048634 3.454392 4.836922 0.000000 4.019617 6.048620 6.881415 7.395996 4.593968 3.758841 3.530606 5.254372 3.222929 2.536528 1.396239 4.065815 3.436734 3.469104 2.399042 0.000000 4.444171 4.668601 5.876943 5.290298 5.856277 3.826783 4.411534 4.416609 2.424967 4.789078 3.997662 4.891489 1.390576 2.780209 4.033436 3.832335 0.000000 5.459186 4.465837 5.254984 4.639558 4.806944 3.841957 4.938341 4.658281 2.423487 5.150693 4.596094 4.200098 2.777440 1.394436 5.273558 3.870286 2.405616 0.000000 8.596449 1.355367 2.216974 1.318334 4.775235 3.389425 4.756566 2.537581 3.202967 5.983658 6.292531 3.986257 3.652682 3.420964 6.847316 6.418867 4.254897 4.049984 0.000000 4.637014 4.998567 6.017750 5.203783 5.852314 4.343213 5.196378 5.042394 2.807108 5.429086 4.618613 5.070301 2.414297 2.416075 4.924578 4.036614 1.394629 1.391106 4.437465 0.000000 2.728209 7.234256 8.370813 8.616804 6.881758 5.156657 4.489698 6.258823 4.534412 3.811945 2.432555 6.065938 3.804199 5.243509 1.391752 2.784832 3.893558 5.315947 7.430024 4.698867 0.000000 2.727595 6.895488 7.821516 7.992159 5.822540 4.825129 4.697103 6.219442 3.935052 3.818897 2.429727 5.265963 3.783725 3.999326 2.781778 1.392001 3.677945 3.907960 7.029612 3.743015 2.421582 0.000000 10.275479 2.091196 1.320925 1.364066 4.601562 4.342008 5.764133 3.479656 4.585119 6.941406 7.538628 4.259599 5.438067 4.487347 8.339907 7.589701 6.119308 5.285318 2.097124 6.057531 9.073922 8.379654 0.000000 1.760433 7.424864 8.497968 8.563238 6.843200 5.413267 5.071452 6.647967 4.515557 4.301127 2.791934 6.136597 3.933703 4.853742 2.396811 2.398025 3.689893 4.665917 7.491514 4.095142 1.391297 1.390020 9.069228 0.000000 7.797460 4.011048 4.619563 6.170286 3.422497 2.154087 1.094219 2.643326 3.508641 2.154751 3.470962 2.651944 4.066710 4.620352 4.121706 4.472555 5.435372 5.865277 5.127582 6.210076 5.435868 5.707461 5.845389 6.093678 0.000000 6.483711 4.076464 5.103776 6.062878 4.415082 2.171084 1.093271 2.710618 2.840298 2.169158 2.743329 3.379394 2.792775 4.187656 2.933263 3.861374 4.104033 5.159474 4.825095 5.131188 4.099450 4.811417 6.130186 4.889062 1.753420 0.000000 8.956011 2.052930 2.530040 4.205118 3.514536 2.196882 2.726473 1.089711 3.476672 4.176134 5.190555 2.700963 4.162014 4.409167 5.824191 5.878271 5.462254 5.652499 3.328902 6.102816 6.923949 6.967470 3.764991 7.412802 2.393636 3.035266 0.000000 7.839638 2.070343 3.263855 3.968589 4.480337 2.165577 2.704666 1.091052 2.756460 4.188335 4.739620 3.399182 2.878171 3.923841 5.054545 5.434409 4.098740 4.888646 2.741552 4.968584 5.933038 6.259721 4.126801 6.461215 2.949031 2.441386 1.774344 0.000000 6.545945 5.276657 5.800310 7.095712 2.962467 2.828839 2.168445 4.235623 3.492830 1.093032 2.151763 2.633842 4.258765 4.079562 3.409627 2.651401 5.308945 5.173702 6.165196 5.706146 4.577874 4.038878 6.838983 4.811398 2.546052 3.066171 4.381848 4.713494 0.000000 6.541908 5.946308 6.652719 7.952536 4.434331 3.530541 2.137820 4.635771 4.263499 1.094588 2.138335 3.883034 4.564033 5.222166 2.731551 3.320462 5.673616 6.222823 6.854056 6.419575 4.091484 4.509478 7.779862 4.802561 2.345660 2.534857 4.670932 4.779112 1.751073 0.000000 5.368345 3.955632 5.254826 5.346227 5.271291 2.740023 2.811996 3.131908 2.160406 3.571972 3.244623 4.148204 1.083054 3.392553 3.138087 3.835485 2.134441 3.860256 4.060757 3.386837 3.623861 4.243820 5.886720 4.127502 3.727969 2.169446 4.001337 2.551185 4.362676 4.252886 0.000000 6.844371 3.504076 3.894600 4.125259 2.776603 2.765957 4.076785 3.694597 2.152039 4.370197 4.435093 2.429141 3.390150 1.083196 5.516301 3.900721 3.863347 2.144784 3.663779 3.392097 6.044140 4.598297 4.196393 5.624073 4.739326 4.700412 4.436436 4.372832 4.051417 5.445711 4.296445 0.000000 4.867861 6.566905 7.645791 8.343813 6.238995 4.398204 3.213418 5.309312 4.426559 2.723523 2.153452 5.376239 3.901769 5.526105 1.085808 3.386480 4.641278 6.077748 7.083197 5.697217 2.140068 3.867555 8.579535 3.377692 3.895774 2.677081 5.701201 4.948193 3.749767 2.585258 3.298086 6.190842 0.000000 4.867075 5.876558 6.526146 7.147707 3.881789 3.664657 3.697685 5.218465 3.246554 2.742102 2.149622 3.579224 3.856810 3.178903 3.384894 1.084005 4.308863 3.723157 6.307187 4.252312 3.868714 2.140075 7.211578 3.377180 4.529101 4.285255 5.787470 5.607402 2.419367 3.615944 4.409465 3.319053 4.287528 0.000000 4.170591 5.466148 6.737844 6.045244 6.860593 4.683604 5.054066 5.149561 3.402368 5.408523 4.492726 5.857086 2.144456 3.863780 4.186434 4.447951 1.083690 3.390438 4.986310 2.153696 3.794182 4.078950 6.962551 3.715135 6.067087 4.545398 6.167988 4.638998 6.060016 6.173529 2.447609 4.946930 4.696403 5.092778 0.000000 5.958855 5.143603 5.736397 4.984120 5.207086 4.704355 5.861552 5.509573 3.399824 5.979608 5.429271 4.805080 3.861205 2.146168 6.184058 4.520815 3.391516 1.083833 4.657031 2.151258 6.157196 4.461231 5.597682 5.339437 6.744692 6.174255 6.460165 5.839919 5.856093 7.062568 4.944071 2.459107 7.045647 4.203551 4.291754 0.000000 7.891648 2.142098 3.243634 2.146851 5.355134 3.554547 4.780579 2.873875 3.017276 5.954249 6.037467 4.439130 3.055800 3.354771 6.410728 6.166828 3.463173 3.721391 1.078862 3.781300 6.841906 6.607741 3.155389 6.912111 5.315320 4.647504 3.820831 2.715197 6.283234 6.824875 3.444832 3.895307 6.659475 6.215381 4.067497 4.441530 0.000000 4.536365 5.959776 6.952210 5.904436 6.855326 5.426848 6.244211 6.085783 3.890702 6.398489 5.455500 6.122354 3.396441 3.399900 5.638693 4.764483 2.153646 2.152937 5.257199 1.083660 5.174559 4.190024 6.861078 4.413719 7.272615 6.129244 7.156361 5.961613 6.675412 7.364053 4.278565 4.287580 6.445728 5.012557 2.483791 2.485118 4.538826 0.000000 2.862964 7.923012 9.123095 9.283027 7.862848 5.975584 5.235774 6.926469 5.363610 4.680910 3.415805 6.995634 4.444897 6.143448 2.158698 3.867374 4.424669 6.135385 8.060052 5.342966 1.082587 3.399437 9.812479 2.149207 6.127106 4.670531 7.580697 6.458829 5.531404 4.816167 4.096422 7.004076 2.475001 4.951251 4.066138 6.993813 7.384565 5.706689 0.000000 2.862785 7.356927 8.203399 8.220458 6.158008 5.454532 5.543200 6.853359 4.435883 4.689297 3.411191 5.727247 4.401883 4.155827 3.863861 2.156297 4.071180 3.811930 7.383280 3.760520 3.399514 1.082125 8.637709 2.148043 6.545215 5.742788 7.642231 6.973272 4.729047 5.437616 5.031544 4.658743 4.949620 2.472589 4.515517 4.111656 6.982780 4.014709 4.288522 0.000000 11.214509 3.131631 2.098959 2.154769 5.114567 5.274440 6.686569 4.464496 5.555294 7.811941 8.460374 4.982185 6.472042 5.316997 9.328183 8.450137 7.110264 6.070503 3.137714 6.935854 10.074254 9.256123 1.079077 10.018120 6.693316 7.123404 4.612751 5.161132 7.609795 8.640236 6.952684 4.878471 9.584884 7.981947 7.971738 6.236902 4.167110 7.688521 10.841128 9.449401 0.000000 C19H17ClN4 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 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4624011 0.1482695 0.1287663 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= 638 RedAO= T EigKep= 1.03D-06 NBF= 638 NBsUse= 635 1.00D-06 EigRej= 8.83D-07 NBFU= 635 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= 657 657 657 657 657 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1413.75203064212 -1413.75203064 1 1.408540718855e+03 -7.590591003250e+03 2.626864328895e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830260911 LenY= 2829822005 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. PT460.700S Tue Jul 13 11:25:56 2021 GINC-CIBELES24 PAULAPLA 13-Jul-2021 0 Wavefunction fenbuconazole CONF10 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1413.7520306 RMSD=6.522e-09 Dipole=0.9989447,0.2774556,1.6135095 Quadrupole=-14.080785,-1.3460941,15.4268791,0.7827889,-6.3099767,-2.7051636 PG=C01 [X(C19H17Cl1N4)] 0 5.21030073 0.8228701404 -0.0539481503 0 -3.5213527054 0.7095876434 0.3988056623 0 -4.624852232 0.1839221878 -0.1986586963 0 -4.2408799592 2.2874668848 -0.9443013504 0 -2.4045447819 -2.6214213649 -1.0458885604 0 -1.5243276399 -0.8257964945 0.6494854019 0 -0.8084001447 -1.6346465781 1.7795273356 0 -2.7303870129 -0.080633411 1.3178887632 0 -0.6315053899 0.207964273 -0.0545711145 0 0.3675073558 -2.5381513541 1.3488515277 0 1.6302045218 -1.7857239369 0.9936769369 0 -2.0420163379 -1.8069372396 -0.3156795812 0 0.1488505045 1.0837521743 0.7080538178 0 -0.6286252284 0.3445065037 -1.4431718488 0 2.403715773 -1.1937843556 1.9969413896 0 2.0187079644 -1.604474347 -0.3351187241 0 0.9409125276 2.0480098838 0.0944211408 0 0.1570326868 1.3178215584 -2.0594934541 0 -3.310036971 1.9641733373 -0.068505923 0 0.9496911365 2.1677973967 -1.2950257882 0 3.5089382664 -0.4059007376 1.6892139329 0 3.1182958403 -0.8172267242 -0.6649885199 0 -5.016699685 1.1664376438 -0.9898359348 0 3.8459079848 -0.2123671823 0.3532856731 0 -1.5686510594 -2.2628582044 2.2535360415 0 -0.4663038548 -0.9302495689 2.5424408357 0 -3.4032174369 -0.7976789963 1.7875865138 0 -2.3278549796 0.5818244883 2.0856849739 0 0.0539179735 -3.1695081068 0.5135259359 0 0.5745355971 -3.2137267385 2.1848302443 0 0.1709079173 1.0012992371 1.7877392403 0 -1.2363291463 -0.3126997746 -2.053162465 0 2.1328870561 -1.3359919093 3.0387704282 0 1.434559106 -2.0535642241 -1.1302010321 0 1.5617533397 2.6969306791 0.7009210959 0 0.1461259397 1.4064852665 -3.139638559 0 -2.4785580542 2.5746110989 0.2476467349 0 1.5712295261 2.9157014415 -1.7731988205 0 4.0981071819 0.057093229 2.4705665928 0 3.3959575054 -0.6595949694 -1.6989378429 0 -5.8922767707 1.0761098782 -1.6140261729 Gaussian 16 13-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C19H17ClN4)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=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 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/fenbuconazole/gas/CONF10/opt- #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 fenbuconazole CONF10 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 35 14 14 14 14 12 12 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 34.9688527 14.0030740 14.0030740 14.0030740 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 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 3 2 2 2 2 0 0 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 14.2400000 4.5500000 4.5500000 4.5500000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2141.4886316288 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 -0.0547067705 0.000000 8.744117 0.000000 9.856948 1.360514 0.000000 9.605342 2.193481 2.264579 0.000000 8.416232 3.798687 3.676617 5.242102 0.000000 6.969085 2.531473 3.369293 4.428569 2.621706 0.000000 6.754686 3.842127 4.667517 5.880828 3.391810 1.563261 0.000000 8.108809 1.447339 2.441087 3.606521 3.485573 1.567358 2.514379 0.000000 5.874079 2.967894 3.996018 4.259523 3.483074 1.536714 2.605844 2.524329 0.000000 6.059452 5.154962 5.893057 7.055663 3.664149 2.645810 1.544202 3.954403 3.241724 0.000000 4.551853 5.754910 6.665351 7.403801 4.597545 3.315268 2.566550 4.693315 3.192013 1.512184 0.000000 7.718840 3.005299 3.263167 4.689809 1.152396 1.470436 2.437496 2.474374 2.473368 3.018467 3.898727 0.000000 5.125133 3.702165 4.941666 4.842411 4.829540 2.539553 3.074748 3.165075 1.399127 3.684646 3.241895 3.768821 0.000000 6.020949 3.448773 4.188607 4.131870 3.479720 2.559513 3.786180 3.495941 1.395301 4.134899 3.946951 2.810271 2.403898 0.000000 4.018702 6.425208 7.491295 8.057337 5.866543 4.169002 3.249510 5.297096 3.922521 2.524577 1.398303 5.048634 3.454392 4.836922 0.000000 4.019617 6.048620 6.881415 7.395996 4.593968 3.758841 3.530606 5.254372 3.222929 2.536528 1.396239 4.065815 3.436734 3.469104 2.399042 0.000000 4.444171 4.668601 5.876943 5.290298 5.856277 3.826783 4.411534 4.416609 2.424967 4.789078 3.997662 4.891489 1.390576 2.780209 4.033436 3.832335 0.000000 5.459186 4.465837 5.254984 4.639558 4.806944 3.841957 4.938341 4.658281 2.423487 5.150693 4.596094 4.200098 2.777440 1.394436 5.273558 3.870286 2.405616 0.000000 8.596449 1.355367 2.216974 1.318334 4.775235 3.389425 4.756566 2.537581 3.202967 5.983658 6.292531 3.986257 3.652682 3.420964 6.847316 6.418867 4.254897 4.049984 0.000000 4.637014 4.998567 6.017750 5.203783 5.852314 4.343213 5.196378 5.042394 2.807108 5.429086 4.618613 5.070301 2.414297 2.416075 4.924578 4.036614 1.394629 1.391106 4.437465 0.000000 2.728209 7.234256 8.370813 8.616804 6.881758 5.156657 4.489698 6.258823 4.534412 3.811945 2.432555 6.065938 3.804199 5.243509 1.391752 2.784832 3.893558 5.315947 7.430024 4.698867 0.000000 2.727595 6.895488 7.821516 7.992159 5.822540 4.825129 4.697103 6.219442 3.935052 3.818897 2.429727 5.265963 3.783725 3.999326 2.781778 1.392001 3.677945 3.907960 7.029612 3.743015 2.421582 0.000000 10.275479 2.091196 1.320925 1.364066 4.601562 4.342008 5.764133 3.479656 4.585119 6.941406 7.538628 4.259599 5.438067 4.487347 8.339907 7.589701 6.119308 5.285318 2.097124 6.057531 9.073922 8.379654 0.000000 1.760433 7.424864 8.497968 8.563238 6.843200 5.413267 5.071452 6.647967 4.515557 4.301127 2.791934 6.136597 3.933703 4.853742 2.396811 2.398025 3.689893 4.665917 7.491514 4.095142 1.391297 1.390020 9.069228 0.000000 7.797460 4.011048 4.619563 6.170286 3.422497 2.154087 1.094219 2.643326 3.508641 2.154751 3.470962 2.651944 4.066710 4.620352 4.121706 4.472555 5.435372 5.865277 5.127582 6.210076 5.435868 5.707461 5.845389 6.093678 0.000000 6.483711 4.076464 5.103776 6.062878 4.415082 2.171084 1.093271 2.710618 2.840298 2.169158 2.743329 3.379394 2.792775 4.187656 2.933263 3.861374 4.104033 5.159474 4.825095 5.131188 4.099450 4.811417 6.130186 4.889062 1.753420 0.000000 8.956011 2.052930 2.530040 4.205118 3.514536 2.196882 2.726473 1.089711 3.476672 4.176134 5.190555 2.700963 4.162014 4.409167 5.824191 5.878271 5.462254 5.652499 3.328902 6.102816 6.923949 6.967470 3.764991 7.412802 2.393636 3.035266 0.000000 7.839638 2.070343 3.263855 3.968589 4.480337 2.165577 2.704666 1.091052 2.756460 4.188335 4.739620 3.399182 2.878171 3.923841 5.054545 5.434409 4.098740 4.888646 2.741552 4.968584 5.933038 6.259721 4.126801 6.461215 2.949031 2.441386 1.774344 0.000000 6.545945 5.276657 5.800310 7.095712 2.962467 2.828839 2.168445 4.235623 3.492830 1.093032 2.151763 2.633842 4.258765 4.079562 3.409627 2.651401 5.308945 5.173702 6.165196 5.706146 4.577874 4.038878 6.838983 4.811398 2.546052 3.066171 4.381848 4.713494 0.000000 6.541908 5.946308 6.652719 7.952536 4.434331 3.530541 2.137820 4.635771 4.263499 1.094588 2.138335 3.883034 4.564033 5.222166 2.731551 3.320462 5.673616 6.222823 6.854056 6.419575 4.091484 4.509478 7.779862 4.802561 2.345660 2.534857 4.670932 4.779112 1.751073 0.000000 5.368345 3.955632 5.254826 5.346227 5.271291 2.740023 2.811996 3.131908 2.160406 3.571972 3.244623 4.148204 1.083054 3.392553 3.138087 3.835485 2.134441 3.860256 4.060757 3.386837 3.623861 4.243820 5.886720 4.127502 3.727969 2.169446 4.001337 2.551185 4.362676 4.252886 0.000000 6.844371 3.504076 3.894600 4.125259 2.776603 2.765957 4.076785 3.694597 2.152039 4.370197 4.435093 2.429141 3.390150 1.083196 5.516301 3.900721 3.863347 2.144784 3.663779 3.392097 6.044140 4.598297 4.196393 5.624073 4.739326 4.700412 4.436436 4.372832 4.051417 5.445711 4.296445 0.000000 4.867861 6.566905 7.645791 8.343813 6.238995 4.398204 3.213418 5.309312 4.426559 2.723523 2.153452 5.376239 3.901769 5.526105 1.085808 3.386480 4.641278 6.077748 7.083197 5.697217 2.140068 3.867555 8.579535 3.377692 3.895774 2.677081 5.701201 4.948193 3.749767 2.585258 3.298086 6.190842 0.000000 4.867075 5.876558 6.526146 7.147707 3.881789 3.664657 3.697685 5.218465 3.246554 2.742102 2.149622 3.579224 3.856810 3.178903 3.384894 1.084005 4.308863 3.723157 6.307187 4.252312 3.868714 2.140075 7.211578 3.377180 4.529101 4.285255 5.787470 5.607402 2.419367 3.615944 4.409465 3.319053 4.287528 0.000000 4.170591 5.466148 6.737844 6.045244 6.860593 4.683604 5.054066 5.149561 3.402368 5.408523 4.492726 5.857086 2.144456 3.863780 4.186434 4.447951 1.083690 3.390438 4.986310 2.153696 3.794182 4.078950 6.962551 3.715135 6.067087 4.545398 6.167988 4.638998 6.060016 6.173529 2.447609 4.946930 4.696403 5.092778 0.000000 5.958855 5.143603 5.736397 4.984120 5.207086 4.704355 5.861552 5.509573 3.399824 5.979608 5.429271 4.805080 3.861205 2.146168 6.184058 4.520815 3.391516 1.083833 4.657031 2.151258 6.157196 4.461231 5.597682 5.339437 6.744692 6.174255 6.460165 5.839919 5.856093 7.062568 4.944071 2.459107 7.045647 4.203551 4.291754 0.000000 7.891648 2.142098 3.243634 2.146851 5.355134 3.554547 4.780579 2.873875 3.017276 5.954249 6.037467 4.439130 3.055800 3.354771 6.410728 6.166828 3.463173 3.721391 1.078862 3.781300 6.841906 6.607741 3.155389 6.912111 5.315320 4.647504 3.820831 2.715197 6.283234 6.824875 3.444832 3.895307 6.659475 6.215381 4.067497 4.441530 0.000000 4.536365 5.959776 6.952210 5.904436 6.855326 5.426848 6.244211 6.085783 3.890702 6.398489 5.455500 6.122354 3.396441 3.399900 5.638693 4.764483 2.153646 2.152937 5.257199 1.083660 5.174559 4.190024 6.861078 4.413719 7.272615 6.129244 7.156361 5.961613 6.675412 7.364053 4.278565 4.287580 6.445728 5.012557 2.483791 2.485118 4.538826 0.000000 2.862964 7.923012 9.123095 9.283027 7.862848 5.975584 5.235774 6.926469 5.363610 4.680910 3.415805 6.995634 4.444897 6.143448 2.158698 3.867374 4.424669 6.135385 8.060052 5.342966 1.082587 3.399437 9.812479 2.149207 6.127106 4.670531 7.580697 6.458829 5.531404 4.816167 4.096422 7.004076 2.475001 4.951251 4.066138 6.993813 7.384565 5.706689 0.000000 2.862785 7.356927 8.203399 8.220458 6.158008 5.454532 5.543200 6.853359 4.435883 4.689297 3.411191 5.727247 4.401883 4.155827 3.863861 2.156297 4.071180 3.811930 7.383280 3.760520 3.399514 1.082125 8.637709 2.148043 6.545215 5.742788 7.642231 6.973272 4.729047 5.437616 5.031544 4.658743 4.949620 2.472589 4.515517 4.111656 6.982780 4.014709 4.288522 0.000000 11.214509 3.131631 2.098959 2.154769 5.114567 5.274440 6.686569 4.464496 5.555294 7.811941 8.460374 4.982185 6.472042 5.316997 9.328183 8.450137 7.110264 6.070503 3.137714 6.935854 10.074254 9.256123 1.079077 10.018120 6.693316 7.123404 4.612751 5.161132 7.609795 8.640236 6.952684 4.878471 9.584884 7.981947 7.971738 6.236902 4.167110 7.688521 10.841128 9.449401 0.000000 C19H17ClN4 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 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4624011 0.1482695 0.1287663 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= 638 RedAO= T EigKep= 1.03D-06 NBF= 638 NBsUse= 635 1.00D-06 EigRej= 8.83D-07 NBFU= 635 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= 657 657 657 657 657 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1413.75203064212 -1413.75203064 1 1.408540718855e+03 -7.590591003250e+03 2.626864328895e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830260911 LenY= 2829822005 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 4.8293 256.73 0.0017 0.000 87 90 0.12636 88 89 0.60312 88 90 0.24473 -1413.57455548 2 Singlet-A 5.0773 244.19 0.0033 0.000 87 89 -0.15331 88 89 -0.32058 88 90 0.49187 88 91 -0.32583 3 Singlet-A 5.1027 242.98 0.0195 0.000 84 89 -0.16319 84 90 0.11509 85 90 -0.17181 87 89 -0.19149 87 91 -0.15163 87 92 0.10194 88 90 0.22926 88 91 0.35424 88 92 0.38658 4 Singlet-A 5.3832 230.32 0.0685 0.000 84 89 0.19763 85 92 0.11364 86 89 0.15494 86 90 0.11956 87 89 0.21079 87 90 -0.11303 87 91 0.13411 88 90 0.32021 88 91 0.38711 88 92 -0.23031 5 Singlet-A 5.4383 227.98 0.0240 0.000 85 90 0.17240 86 90 0.22056 86 92 0.10248 87 89 0.37370 88 91 -0.17793 88 92 0.43799 6 Singlet-A 5.5770 222.31 0.0009 0.000 87 89 0.10844 88 93 0.63249 88 94 0.22410 7 Singlet-A 5.6560 219.21 0.0099 0.000 84 89 -0.29602 84 91 -0.16107 85 89 -0.28011 85 90 -0.15271 86 89 -0.18664 86 90 -0.16879 87 89 0.38295 88 92 -0.14430 88 93 -0.12143 8 Singlet-A 5.6861 218.05 0.0069 0.000 85 89 -0.36784 85 91 -0.18371 86 89 0.52244 9 Singlet-A 5.7274 216.47 0.0154 0.000 84 89 0.29001 84 92 -0.12301 85 89 -0.10517 86 89 -0.18396 87 90 0.51748 87 91 -0.19719 10 Singlet-A 5.7421 215.92 0.0164 0.000 84 89 -0.25395 85 89 0.38364 86 89 0.14490 86 90 -0.12798 86 91 -0.25170 87 89 0.12890 87 90 0.29320 87 91 0.12982 PT33523.400S Tue Jul 13 12:00:53 2021 GINC-CIBELES24 PAULAPLA 13-Jul-2021 0 Electronic spectrum fenbuconazole CONF10 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1413.7520306 RMSD=6.973e-09 PG=C01 [X(C19H17Cl1N4)] 0 5.21030073 0.8228701404 -0.0539481503 0 -3.5213527054 0.7095876434 0.3988056623 0 -4.624852232 0.1839221878 -0.1986586963 0 -4.2408799592 2.2874668848 -0.9443013504 0 -2.4045447819 -2.6214213649 -1.0458885604 0 -1.5243276399 -0.8257964945 0.6494854019 0 -0.8084001447 -1.6346465781 1.7795273356 0 -2.7303870129 -0.080633411 1.3178887632 0 -0.6315053899 0.207964273 -0.0545711145 0 0.3675073558 -2.5381513541 1.3488515277 0 1.6302045218 -1.7857239369 0.9936769369 0 -2.0420163379 -1.8069372396 -0.3156795812 0 0.1488505045 1.0837521743 0.7080538178 0 -0.6286252284 0.3445065037 -1.4431718488 0 2.403715773 -1.1937843556 1.9969413896 0 2.0187079644 -1.604474347 -0.3351187241 0 0.9409125276 2.0480098838 0.0944211408 0 0.1570326868 1.3178215584 -2.0594934541 0 -3.310036971 1.9641733373 -0.068505923 0 0.9496911365 2.1677973967 -1.2950257882 0 3.5089382664 -0.4059007376 1.6892139329 0 3.1182958403 -0.8172267242 -0.6649885199 0 -5.016699685 1.1664376438 -0.9898359348 0 3.8459079848 -0.2123671823 0.3532856731 0 -1.5686510594 -2.2628582044 2.2535360415 0 -0.4663038548 -0.9302495689 2.5424408357 0 -3.4032174369 -0.7976789963 1.7875865138 0 -2.3278549796 0.5818244883 2.0856849739 0 0.0539179735 -3.1695081068 0.5135259359 0 0.5745355971 -3.2137267385 2.1848302443 0 0.1709079173 1.0012992371 1.7877392403 0 -1.2363291463 -0.3126997746 -2.053162465 0 2.1328870561 -1.3359919093 3.0387704282 0 1.434559106 -2.0535642241 -1.1302010321 0 1.5617533397 2.6969306791 0.7009210959 0 0.1461259397 1.4064852665 -3.139638559 0 -2.4785580542 2.5746110989 0.2476467349 0 1.5712295261 2.9157014415 -1.7731988205 0 4.0981071819 0.057093229 2.4705665928 0 3.3959575054 -0.6595949694 -1.6989378429 0 -5.8922767707 1.0761098782 -1.6140261729 Gaussian 16 13-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C19H17ClN4)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=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 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/fenbuconazole/gas/CONF10/opt- #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 fenbuconazole CONF10 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 35 14 14 14 14 12 12 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 34.9688527 14.0030740 14.0030740 14.0030740 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 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 3 2 2 2 2 0 0 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 14.2400000 4.5500000 4.5500000 4.5500000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1241 A 1097 A 1097 1596 1241 88 88 2141.4886316288 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 -0.0547067705 0.000000 8.744117 0.000000 9.856948 1.360514 0.000000 9.605342 2.193481 2.264579 0.000000 8.416232 3.798687 3.676617 5.242102 0.000000 6.969085 2.531473 3.369293 4.428569 2.621706 0.000000 6.754686 3.842127 4.667517 5.880828 3.391810 1.563261 0.000000 8.108809 1.447339 2.441087 3.606521 3.485573 1.567358 2.514379 0.000000 5.874079 2.967894 3.996018 4.259523 3.483074 1.536714 2.605844 2.524329 0.000000 6.059452 5.154962 5.893057 7.055663 3.664149 2.645810 1.544202 3.954403 3.241724 0.000000 4.551853 5.754910 6.665351 7.403801 4.597545 3.315268 2.566550 4.693315 3.192013 1.512184 0.000000 7.718840 3.005299 3.263167 4.689809 1.152396 1.470436 2.437496 2.474374 2.473368 3.018467 3.898727 0.000000 5.125133 3.702165 4.941666 4.842411 4.829540 2.539553 3.074748 3.165075 1.399127 3.684646 3.241895 3.768821 0.000000 6.020949 3.448773 4.188607 4.131870 3.479720 2.559513 3.786180 3.495941 1.395301 4.134899 3.946951 2.810271 2.403898 0.000000 4.018702 6.425208 7.491295 8.057337 5.866543 4.169002 3.249510 5.297096 3.922521 2.524577 1.398303 5.048634 3.454392 4.836922 0.000000 4.019617 6.048620 6.881415 7.395996 4.593968 3.758841 3.530606 5.254372 3.222929 2.536528 1.396239 4.065815 3.436734 3.469104 2.399042 0.000000 4.444171 4.668601 5.876943 5.290298 5.856277 3.826783 4.411534 4.416609 2.424967 4.789078 3.997662 4.891489 1.390576 2.780209 4.033436 3.832335 0.000000 5.459186 4.465837 5.254984 4.639558 4.806944 3.841957 4.938341 4.658281 2.423487 5.150693 4.596094 4.200098 2.777440 1.394436 5.273558 3.870286 2.405616 0.000000 8.596449 1.355367 2.216974 1.318334 4.775235 3.389425 4.756566 2.537581 3.202967 5.983658 6.292531 3.986257 3.652682 3.420964 6.847316 6.418867 4.254897 4.049984 0.000000 4.637014 4.998567 6.017750 5.203783 5.852314 4.343213 5.196378 5.042394 2.807108 5.429086 4.618613 5.070301 2.414297 2.416075 4.924578 4.036614 1.394629 1.391106 4.437465 0.000000 2.728209 7.234256 8.370813 8.616804 6.881758 5.156657 4.489698 6.258823 4.534412 3.811945 2.432555 6.065938 3.804199 5.243509 1.391752 2.784832 3.893558 5.315947 7.430024 4.698867 0.000000 2.727595 6.895488 7.821516 7.992159 5.822540 4.825129 4.697103 6.219442 3.935052 3.818897 2.429727 5.265963 3.783725 3.999326 2.781778 1.392001 3.677945 3.907960 7.029612 3.743015 2.421582 0.000000 10.275479 2.091196 1.320925 1.364066 4.601562 4.342008 5.764133 3.479656 4.585119 6.941406 7.538628 4.259599 5.438067 4.487347 8.339907 7.589701 6.119308 5.285318 2.097124 6.057531 9.073922 8.379654 0.000000 1.760433 7.424864 8.497968 8.563238 6.843200 5.413267 5.071452 6.647967 4.515557 4.301127 2.791934 6.136597 3.933703 4.853742 2.396811 2.398025 3.689893 4.665917 7.491514 4.095142 1.391297 1.390020 9.069228 0.000000 7.797460 4.011048 4.619563 6.170286 3.422497 2.154087 1.094219 2.643326 3.508641 2.154751 3.470962 2.651944 4.066710 4.620352 4.121706 4.472555 5.435372 5.865277 5.127582 6.210076 5.435868 5.707461 5.845389 6.093678 0.000000 6.483711 4.076464 5.103776 6.062878 4.415082 2.171084 1.093271 2.710618 2.840298 2.169158 2.743329 3.379394 2.792775 4.187656 2.933263 3.861374 4.104033 5.159474 4.825095 5.131188 4.099450 4.811417 6.130186 4.889062 1.753420 0.000000 8.956011 2.052930 2.530040 4.205118 3.514536 2.196882 2.726473 1.089711 3.476672 4.176134 5.190555 2.700963 4.162014 4.409167 5.824191 5.878271 5.462254 5.652499 3.328902 6.102816 6.923949 6.967470 3.764991 7.412802 2.393636 3.035266 0.000000 7.839638 2.070343 3.263855 3.968589 4.480337 2.165577 2.704666 1.091052 2.756460 4.188335 4.739620 3.399182 2.878171 3.923841 5.054545 5.434409 4.098740 4.888646 2.741552 4.968584 5.933038 6.259721 4.126801 6.461215 2.949031 2.441386 1.774344 0.000000 6.545945 5.276657 5.800310 7.095712 2.962467 2.828839 2.168445 4.235623 3.492830 1.093032 2.151763 2.633842 4.258765 4.079562 3.409627 2.651401 5.308945 5.173702 6.165196 5.706146 4.577874 4.038878 6.838983 4.811398 2.546052 3.066171 4.381848 4.713494 0.000000 6.541908 5.946308 6.652719 7.952536 4.434331 3.530541 2.137820 4.635771 4.263499 1.094588 2.138335 3.883034 4.564033 5.222166 2.731551 3.320462 5.673616 6.222823 6.854056 6.419575 4.091484 4.509478 7.779862 4.802561 2.345660 2.534857 4.670932 4.779112 1.751073 0.000000 5.368345 3.955632 5.254826 5.346227 5.271291 2.740023 2.811996 3.131908 2.160406 3.571972 3.244623 4.148204 1.083054 3.392553 3.138087 3.835485 2.134441 3.860256 4.060757 3.386837 3.623861 4.243820 5.886720 4.127502 3.727969 2.169446 4.001337 2.551185 4.362676 4.252886 0.000000 6.844371 3.504076 3.894600 4.125259 2.776603 2.765957 4.076785 3.694597 2.152039 4.370197 4.435093 2.429141 3.390150 1.083196 5.516301 3.900721 3.863347 2.144784 3.663779 3.392097 6.044140 4.598297 4.196393 5.624073 4.739326 4.700412 4.436436 4.372832 4.051417 5.445711 4.296445 0.000000 4.867861 6.566905 7.645791 8.343813 6.238995 4.398204 3.213418 5.309312 4.426559 2.723523 2.153452 5.376239 3.901769 5.526105 1.085808 3.386480 4.641278 6.077748 7.083197 5.697217 2.140068 3.867555 8.579535 3.377692 3.895774 2.677081 5.701201 4.948193 3.749767 2.585258 3.298086 6.190842 0.000000 4.867075 5.876558 6.526146 7.147707 3.881789 3.664657 3.697685 5.218465 3.246554 2.742102 2.149622 3.579224 3.856810 3.178903 3.384894 1.084005 4.308863 3.723157 6.307187 4.252312 3.868714 2.140075 7.211578 3.377180 4.529101 4.285255 5.787470 5.607402 2.419367 3.615944 4.409465 3.319053 4.287528 0.000000 4.170591 5.466148 6.737844 6.045244 6.860593 4.683604 5.054066 5.149561 3.402368 5.408523 4.492726 5.857086 2.144456 3.863780 4.186434 4.447951 1.083690 3.390438 4.986310 2.153696 3.794182 4.078950 6.962551 3.715135 6.067087 4.545398 6.167988 4.638998 6.060016 6.173529 2.447609 4.946930 4.696403 5.092778 0.000000 5.958855 5.143603 5.736397 4.984120 5.207086 4.704355 5.861552 5.509573 3.399824 5.979608 5.429271 4.805080 3.861205 2.146168 6.184058 4.520815 3.391516 1.083833 4.657031 2.151258 6.157196 4.461231 5.597682 5.339437 6.744692 6.174255 6.460165 5.839919 5.856093 7.062568 4.944071 2.459107 7.045647 4.203551 4.291754 0.000000 7.891648 2.142098 3.243634 2.146851 5.355134 3.554547 4.780579 2.873875 3.017276 5.954249 6.037467 4.439130 3.055800 3.354771 6.410728 6.166828 3.463173 3.721391 1.078862 3.781300 6.841906 6.607741 3.155389 6.912111 5.315320 4.647504 3.820831 2.715197 6.283234 6.824875 3.444832 3.895307 6.659475 6.215381 4.067497 4.441530 0.000000 4.536365 5.959776 6.952210 5.904436 6.855326 5.426848 6.244211 6.085783 3.890702 6.398489 5.455500 6.122354 3.396441 3.399900 5.638693 4.764483 2.153646 2.152937 5.257199 1.083660 5.174559 4.190024 6.861078 4.413719 7.272615 6.129244 7.156361 5.961613 6.675412 7.364053 4.278565 4.287580 6.445728 5.012557 2.483791 2.485118 4.538826 0.000000 2.862964 7.923012 9.123095 9.283027 7.862848 5.975584 5.235774 6.926469 5.363610 4.680910 3.415805 6.995634 4.444897 6.143448 2.158698 3.867374 4.424669 6.135385 8.060052 5.342966 1.082587 3.399437 9.812479 2.149207 6.127106 4.670531 7.580697 6.458829 5.531404 4.816167 4.096422 7.004076 2.475001 4.951251 4.066138 6.993813 7.384565 5.706689 0.000000 2.862785 7.356927 8.203399 8.220458 6.158008 5.454532 5.543200 6.853359 4.435883 4.689297 3.411191 5.727247 4.401883 4.155827 3.863861 2.156297 4.071180 3.811930 7.383280 3.760520 3.399514 1.082125 8.637709 2.148043 6.545215 5.742788 7.642231 6.973272 4.729047 5.437616 5.031544 4.658743 4.949620 2.472589 4.515517 4.111656 6.982780 4.014709 4.288522 0.000000 11.214509 3.131631 2.098959 2.154769 5.114567 5.274440 6.686569 4.464496 5.555294 7.811941 8.460374 4.982185 6.472042 5.316997 9.328183 8.450137 7.110264 6.070503 3.137714 6.935854 10.074254 9.256123 1.079077 10.018120 6.693316 7.123404 4.612751 5.161132 7.609795 8.640236 6.952684 4.878471 9.584884 7.981947 7.971738 6.236902 4.167110 7.688521 10.841128 9.449401 0.000000 C19H17ClN4 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 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4624011 0.1482695 0.1287663 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= 1097 RedAO= T EigKep= 1.00D-06 NBF= 1097 NBsUse= 1092 1.00D-06 EigRej= 8.50D-07 NBFU= 1092 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= 1227 1227 1227 1227 1227 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1413.75672325195 -1413.82227622673 -0.065552974779 -1413.82217161258 0.000104614153 -1413.82255122995 -0.000379617374 -1413.82261629692 -0.000065066964 -1413.82262509334 -0.000008796424 -1413.82262685346 -0.000001760120 -1413.82262698044 -0.000000126982 -1413.82262699431 -0.000000013872 -1413.82262699551 -0.000000001196 -1413.82262699561 -0.000000000102 -1413.82262699566 -0.000000000044 -1413.82262700 12 1.408222985168e+03 -7.590669920509e+03 2.627190383488e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2828043951 LenY= 2826502629 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. PT28118.400S Tue Jul 13 12:30:12 2021 GINC-CIBELES24 PAULAPLA 13-Jul-2021 0 Single Point fenbuconazole CONF10 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1413.822627 RMSD=4.476e-09 Dipole=0.9902376,0.2830619,1.5969492 Quadrupole=-13.6926788,-1.335024,15.0277028,0.4771914,-6.2608224,-2.7746792 PG=C01 [X(C19H17Cl1N4)] 0 5.21030073 0.8228701404 -0.0539481503 0 -3.5213527054 0.7095876434 0.3988056623 0 -4.624852232 0.1839221878 -0.1986586963 0 -4.2408799592 2.2874668848 -0.9443013504 0 -2.4045447819 -2.6214213649 -1.0458885604 0 -1.5243276399 -0.8257964945 0.6494854019 0 -0.8084001447 -1.6346465781 1.7795273356 0 -2.7303870129 -0.080633411 1.3178887632 0 -0.6315053899 0.207964273 -0.0545711145 0 0.3675073558 -2.5381513541 1.3488515277 0 1.6302045218 -1.7857239369 0.9936769369 0 -2.0420163379 -1.8069372396 -0.3156795812 0 0.1488505045 1.0837521743 0.7080538178 0 -0.6286252284 0.3445065037 -1.4431718488 0 2.403715773 -1.1937843556 1.9969413896 0 2.0187079644 -1.604474347 -0.3351187241 0 0.9409125276 2.0480098838 0.0944211408 0 0.1570326868 1.3178215584 -2.0594934541 0 -3.310036971 1.9641733373 -0.068505923 0 0.9496911365 2.1677973967 -1.2950257882 0 3.5089382664 -0.4059007376 1.6892139329 0 3.1182958403 -0.8172267242 -0.6649885199 0 -5.016699685 1.1664376438 -0.9898359348 0 3.8459079848 -0.2123671823 0.3532856731 0 -1.5686510594 -2.2628582044 2.2535360415 0 -0.4663038548 -0.9302495689 2.5424408357 0 -3.4032174369 -0.7976789963 1.7875865138 0 -2.3278549796 0.5818244883 2.0856849739 0 0.0539179735 -3.1695081068 0.5135259359 0 0.5745355971 -3.2137267385 2.1848302443 0 0.1709079173 1.0012992371 1.7877392403 0 -1.2363291463 -0.3126997746 -2.053162465 0 2.1328870561 -1.3359919093 3.0387704282 0 1.434559106 -2.0535642241 -1.1302010321 0 1.5617533397 2.6969306791 0.7009210959 0 0.1461259397 1.4064852665 -3.139638559 0 -2.4785580542 2.5746110989 0.2476467349 0 1.5712295261 2.9157014415 -1.7731988205 0 4.0981071819 0.057093229 2.4705665928 0 3.3959575054 -0.6595949694 -1.6989378429 0 -5.8922767707 1.0761098782 -1.6140261729