Gaussian 16 GINC-DUBNIO PAULAPLA Optimization hexaconazole CONF34 water EM64L-G16RevC.01 13-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 37 37 82 82 558 (5D, 7F) 6-311+G(d,p) 105 105 C1[X(C14H17Cl2N3O)] C1[X(C14H17Cl2N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 297.0752999999998 0 1 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2523573/Gau-16446.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2523573/" chk=/home/paulapla/almacen/ADAMA/censo_results/hexaconazole/water/CONF34/opt-b3 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization hexaconazole CONF34 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 35 16 14 14 14 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 34.9688527 15.9949146 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 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 3 0 2 2 2 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 (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 1 2 3 3 4 4 4 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 14 14 15 15 15 16 16 17 17 18 20 13 19 7 29 5 9 18 20 18 20 8 9 11 10 21 22 23 24 12 25 26 13 14 15 27 28 16 17 30 31 32 33 19 34 19 35 36 37 1.7363 1.7284 1.4124 0.9653 1.3361 1.4435 1.333 1.3059 1.3112 1.3458 1.5368 1.5365 1.5354 1.5253 1.0886 1.0936 1.0903 1.0861 1.5261 1.0934 1.0955 1.3964 1.3942 1.5209 1.0927 1.0941 1.3871 1.3844 1.0795 1.0918 1.0906 1.0904 1.3823 1.081 1.381 1.0807 1.0772 1.0785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 5 5 9 4 18 3 3 3 8 8 9 7 7 7 10 10 21 4 4 4 7 7 23 8 8 8 12 12 25 7 7 13 10 10 10 15 15 27 1 1 11 11 11 17 12 12 12 31 31 32 13 13 19 14 14 19 4 4 6 2 2 16 5 5 6 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 29 9 18 18 20 20 8 9 11 9 11 11 10 21 22 21 22 22 7 23 24 23 24 24 12 25 26 25 26 26 13 14 14 15 27 28 27 28 28 11 16 16 17 30 30 31 32 33 32 33 33 19 34 34 19 35 35 6 36 36 16 17 17 6 37 37 109.421 121.2349 109.5993 128.4473 102.3911 101.9069 108.7888 104.5949 109.7756 109.1772 114.3691 109.676 114.322 110.705 106.3382 109.1384 110.0932 105.8848 112.1601 109.1049 107.4057 109.1157 111.3474 107.5767 112.8886 109.7861 110.5305 108.4362 108.7066 106.2534 125.4133 118.6863 115.8391 114.2674 108.4365 109.036 109.1428 109.5355 106.1005 122.66 114.8525 122.4761 123.0997 119.4654 117.4336 111.3059 112.2183 110.9711 107.6087 107.4751 107.0231 119.2183 120.1574 120.6228 118.8178 119.9802 121.202 110.5941 123.2838 126.1064 119.3491 120.1302 120.5198 115.5015 121.4257 123.072 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 29 29 29 9 18 5 5 5 18 18 18 5 5 9 9 4 4 20 20 18 18 3 3 3 9 9 9 11 11 11 3 3 3 8 8 8 11 11 11 3 3 8 8 9 9 7 7 7 21 21 21 22 22 22 8 8 8 25 25 25 26 26 26 7 7 14 14 7 7 13 13 10 10 10 27 27 27 28 28 28 1 1 11 11 11 11 30 30 13 13 34 34 14 14 35 35 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 7 7 7 5 5 9 9 9 9 9 9 18 18 18 18 20 20 18 18 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 8 9 11 20 20 7 23 24 7 23 24 6 36 6 36 6 37 4 36 5 37 10 21 22 10 21 22 10 21 22 4 23 24 4 23 24 4 23 24 13 14 13 14 13 14 12 25 26 12 25 26 12 25 26 15 27 28 15 27 28 15 27 28 1 16 1 16 17 30 17 30 31 32 33 31 32 33 31 32 33 19 34 19 34 19 35 19 35 2 17 2 17 2 16 2 16 57.4517 174.0117 -68.3846 -171.8489 -0.7831 96.5906 -142.3932 -26.0654 -72.643 48.3732 164.7009 0.8719 179.5102 171.1102 -10.2515 0.4742 -179.2107 -0.533 -179.124 0.0232 179.7023 -69.7761 166.4815 51.9172 176.6379 52.8955 -61.6689 53.3471 -70.3953 175.0404 70.2869 -50.7231 -169.3175 -173.4219 65.5681 -53.0263 -47.3849 -168.3949 73.0106 176.9983 -5.9763 54.4097 -128.5649 -68.6118 108.4136 -174.6451 -53.5343 63.3598 -50.066 71.0448 -172.0611 65.7475 -173.1417 -56.2476 -61.2023 176.8286 61.7249 176.9233 54.9543 -60.1494 61.8131 -60.1559 -175.2596 0.3537 179.0634 -176.747 1.9627 -178.8959 0.6876 -1.5892 177.9943 -55.8584 64.8089 -175.5062 65.7227 -173.61 -53.9251 -178.5143 -57.847 61.8379 177.8047 -1.7509 -0.9981 179.4462 0.2465 -179.7866 -179.3449 0.6219 179.8812 -0.4647 -0.5653 179.0889 -179.5211 0.8275 0.5125 -179.1389 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 578 A 558 A 890 578 1900.0880138377 37 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= 558 RedAO= T EigKep= 1.52D-06 NBF= 558 NBsUse= 555 1.00D-06 EigRej= 8.59D-07 NBFU= 555 Berny optimization. local minimum Step number 11 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00179 0.00291 0.00392 0.00425 0.00491 0.00900 0.01113 0.01410 0.01512 0.01797 0.02169 0.02237 0.02264 0.02289 0.02308 0.02315 0.02333 0.02523 0.02666 0.02685 0.03029 0.03459 0.03518 0.03724 0.04460 0.04804 0.04830 0.04867 0.05395 0.05506 0.05617 0.06024 0.06679 0.07065 0.08449 0.08630 0.08639 0.09015 0.09627 0.12312 0.12416 0.12443 0.12927 0.15754 0.15963 0.15988 0.16000 0.16000 0.16008 0.16012 0.16051 0.16308 0.18138 0.19374 0.21776 0.21908 0.22344 0.22365 0.22492 0.22771 0.23443 0.24672 0.24677 0.25005 0.25597 0.26446 0.27844 0.28893 0.29777 0.29879 0.30333 0.31379 0.32204 0.33475 0.34227 0.34360 0.34466 0.34506 0.34600 0.34624 0.34759 0.34774 0.34860 0.35087 0.35461 0.35889 0.35915 0.36203 0.36355 0.36517 0.39496 0.40786 0.43444 0.44672 0.46239 0.47933 0.48669 0.49202 0.50186 0.52940 0.54385 0.54904 0.60105 0.60840 0.63951 -1.92765666e-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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 3.34430 3.33048 2.71602 1.82558 2.57695 2.75456 2.53884 2.49595 2.50907 2.57461 2.92072 2.91994 2.91800 2.89515 2.05937 2.06509 2.05967 2.05267 2.90109 2.06848 2.07424 2.65152 2.64750 2.89411 2.07006 2.07282 2.63177 2.62772 2.04185 2.06994 2.06629 2.06747 2.62147 2.04328 2.62040 2.04488 2.03574 2.03869 1.90480 2.12184 1.90888 2.24173 1.79250 1.79106 1.88971 1.81526 1.91729 1.90292 2.00667 1.92197 1.99738 1.92667 1.83834 1.90590 1.92830 1.86185 1.96614 1.89317 1.87438 1.89179 1.93736 1.89968 1.97537 1.90497 1.92379 1.89964 1.89880 1.85742 2.18388 2.07503 2.02299 1.99295 1.89153 1.90239 1.90220 1.91358 1.85617 2.14104 2.00162 2.14032 2.14742 2.07320 2.06251 1.93414 1.95359 1.93662 1.87999 1.88082 1.87567 2.07304 2.10128 2.10883 2.06901 2.10268 2.11148 1.92822 2.14366 2.21121 2.07715 2.09257 2.11346 2.00396 2.12494 2.15426 0.99632 3.01855 -1.20794 -3.01141 -0.01426 1.67871 -2.51027 -0.45981 -1.28864 0.80556 2.85603 0.01767 -3.13859 3.00206 -0.15421 0.00664 -3.12725 -0.01261 -3.13882 0.00347 3.13722 -1.32117 2.80367 0.80017 2.99763 0.83929 -1.16422 0.82997 -1.32838 2.95130 1.16418 -0.93082 -3.01629 -3.10609 1.08210 -1.00336 -0.88929 -2.98429 1.21343 3.08544 -0.11297 0.94908 -2.24933 -1.20851 1.87626 3.09476 -1.07014 0.96390 -1.01899 1.09930 3.13334 1.02358 -3.14132 -1.10728 -1.15581 3.00378 0.99057 3.00608 0.88249 -1.13071 0.98894 -1.13465 3.13533 -0.01333 3.10531 -3.09961 0.01902 -3.10555 0.02452 -0.01562 3.11445 -0.97812 1.12096 -3.06695 1.13959 -3.04452 -0.94924 -3.11842 -1.01935 1.07593 3.10931 -0.02237 -0.01101 3.14049 0.00425 3.14061 -3.12589 0.01047 -3.13682 -0.00153 -0.00518 3.13010 3.14003 0.00480 0.00370 -3.13153 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -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 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 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0.00008 -0.00025 -0.00000 -0.00001 -0.00001 -0.00003 0.00004 0.00004 0.00002 0.00004 0.00003 0.00002 -0.00016 -0.00013 -0.00018 -0.00018 -0.00015 -0.00019 -0.00017 -0.00014 -0.00018 0.00006 0.00015 0.00002 0.00010 0.00002 0.00011 0.00007 0.00008 0.00010 0.00007 0.00007 0.00010 0.00006 0.00007 0.00009 0.00003 0.00001 -0.00000 0.00002 0.00001 -0.00001 -0.00002 -0.00004 -0.00005 0.00009 0.00010 0.00000 0.00002 -0.00008 -0.00007 0.00000 0.00001 -0.00011 -0.00013 -0.00012 -0.00011 -0.00012 -0.00011 -0.00009 -0.00010 -0.00009 0.00000 0.00001 -0.00001 -0.00001 -0.00003 -0.00000 -0.00004 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00004 0.00004 0.00001 0.00001 0.00001 -0.00000 -0.00003 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00002 0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00005 -0.00001 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-0.00001 -0.00004 -0.00004 -0.00005 -0.00004 -0.00004 -0.00005 -0.00006 -0.00006 -0.00007 0.00003 0.00004 0.00001 0.00002 -0.00003 -0.00002 -0.00001 -0.00000 -0.00015 -0.00016 -0.00015 -0.00015 -0.00016 -0.00016 -0.00015 -0.00015 -0.00015 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 3.34431 3.33048 2.71599 1.82558 2.57695 2.75456 2.53885 2.49595 2.50907 2.57462 2.92071 2.91993 2.91802 2.89514 2.05937 2.06509 2.05967 2.05267 2.90110 2.06848 2.07424 2.65153 2.64749 2.89411 2.07006 2.07282 2.63178 2.62772 2.04185 2.06994 2.06629 2.06748 2.62148 2.04328 2.62041 2.04488 2.03574 2.03869 1.90475 2.12184 1.90891 2.24170 1.79249 1.79108 1.88971 1.81525 1.91729 1.90293 2.00668 1.92196 1.99737 1.92668 1.83835 1.90592 1.92827 1.86185 1.96611 1.89316 1.87439 1.89179 1.93736 1.89970 1.97535 1.90497 1.92378 1.89966 1.89882 1.85743 2.18388 2.07503 2.02300 1.99294 1.89153 1.90240 1.90221 1.91357 1.85618 2.14104 2.00163 2.14030 2.14742 2.07319 2.06251 1.93414 1.95359 1.93662 1.87999 1.88083 1.87568 2.07305 2.10127 2.10882 2.06901 2.10268 2.11148 1.92819 2.14366 2.21123 2.07715 2.09258 2.11344 2.00396 2.12494 2.15426 0.99615 3.01838 -1.20811 -3.01140 -0.01432 1.67867 -2.51033 -0.45983 -1.28859 0.80560 2.85609 0.01765 -3.13857 3.00195 -0.15427 0.00678 -3.12726 -0.01251 -3.13877 0.00331 3.13720 -1.32080 2.80401 0.80050 2.99801 0.83964 -1.16387 0.83035 -1.32803 2.95164 1.16395 -0.93103 -3.01652 -3.10631 1.08190 -1.00360 -0.88951 -2.98449 1.21321 3.08560 -0.11279 0.94923 -2.24916 -1.20837 1.87643 3.09472 -1.07017 0.96388 -1.01901 1.09929 3.13333 1.02355 -3.14134 -1.10729 -1.15585 3.00374 0.99053 3.00605 0.88246 -1.13076 0.98889 -1.13471 3.13526 -0.01329 3.10535 -3.09960 0.01904 -3.10558 0.02449 -0.01563 3.11445 -0.97827 1.12080 -3.06710 1.13943 -3.04468 -0.94940 -3.11857 -1.01950 1.07579 3.10931 -0.02237 -0.01102 3.14049 0.00424 3.14061 -3.12591 0.01047 -3.13681 -0.00154 -0.00518 3.13009 3.14004 0.00482 0.00369 -3.13153 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.001260 0.000342 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.627912e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 4 4 4 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 14 14 15 15 15 16 16 17 17 18 20 13 19 7 29 5 9 18 20 18 20 8 9 11 10 21 22 23 24 12 25 26 13 14 15 27 28 16 17 30 31 32 33 19 34 19 35 36 37 1.7697 1.7624 1.4373 0.9661 1.3637 1.4576 1.3435 1.3208 1.3277 1.3624 1.5456 1.5452 1.5441 1.532 1.0898 1.0928 1.0899 1.0862 1.5352 1.0946 1.0976 1.4031 1.401 1.5315 1.0954 1.0969 1.3927 1.3905 1.0805 1.0954 1.0934 1.0941 1.3872 1.0813 1.3867 1.0821 1.0773 1.0788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 5 5 9 4 18 3 3 3 8 8 9 7 7 7 10 10 21 4 4 4 7 7 23 8 8 8 12 12 25 7 7 13 10 10 10 15 15 27 1 1 11 11 11 17 12 12 12 31 31 32 13 13 19 14 14 19 4 4 6 2 2 16 5 5 6 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 29 9 18 18 20 20 8 9 11 9 11 11 10 21 22 21 22 22 7 23 24 23 24 24 12 25 26 25 26 26 13 14 14 15 27 28 27 28 28 11 16 16 17 30 30 31 32 33 32 33 33 19 34 34 19 35 35 6 36 36 16 17 17 6 37 37 109.1371 121.5728 109.3709 128.4416 102.7028 102.6202 108.2723 104.0069 109.8525 109.0295 114.9739 110.1206 114.4416 110.3901 105.329 109.2 110.4835 106.6764 112.6515 108.4704 107.3939 108.3913 111.0027 108.8438 113.1804 109.1465 110.2251 108.8415 108.7934 106.4225 125.1271 118.8904 115.9089 114.1877 108.3769 108.9991 108.9881 109.6398 106.3508 122.6725 114.6846 122.6311 123.038 118.7855 118.1733 110.8181 111.9324 110.9601 107.7157 107.7632 107.4682 118.7762 120.3942 120.8271 118.5454 120.4747 120.9791 110.4786 122.8224 126.6929 119.0116 119.8953 121.0921 114.8186 121.75 123.4298 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 29 29 29 9 18 5 5 5 18 18 18 5 5 9 9 4 4 20 20 18 18 3 3 3 9 9 9 11 11 11 3 3 3 8 8 8 11 11 11 3 3 8 8 9 9 7 7 7 21 21 21 22 22 22 8 8 8 25 25 25 26 26 26 7 7 14 14 7 7 13 13 10 10 10 27 27 27 28 28 28 1 1 11 11 11 11 30 30 13 13 34 34 14 14 35 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 7 7 7 5 5 9 9 9 9 9 9 18 18 18 18 20 20 18 18 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 8 9 11 20 20 7 23 24 7 23 24 6 36 6 36 6 37 4 36 5 37 10 21 22 10 21 22 10 21 22 4 23 24 4 23 24 4 23 24 13 14 13 14 13 14 12 25 26 12 25 26 12 25 26 15 27 28 15 27 28 15 27 28 1 16 1 16 17 30 17 30 31 32 33 31 32 33 31 32 33 19 34 19 34 19 35 19 35 2 17 2 17 2 16 2 57.0847 172.9501 -69.2096 -172.5414 -0.8168 96.1829 -143.828 -26.345 -73.8337 46.1554 163.6384 1.0127 -179.8281 172.0052 -8.8356 0.3806 -179.1784 -0.7226 -179.8414 0.1987 179.7493 -75.6972 160.6386 45.8464 171.7517 48.0875 -66.7047 47.5536 -76.1106 169.0971 66.7025 -53.3322 -172.8205 -177.9656 61.9997 -57.4886 -50.9524 -170.9871 69.5246 176.7828 -6.4729 54.3784 -128.8773 -69.2426 107.5018 177.3165 -61.3143 55.2276 -58.3839 62.9853 179.5272 58.6466 -179.9842 -63.4423 -66.2232 172.104 56.7557 172.236 50.5632 -64.7851 56.6623 -65.0104 179.6413 -0.7635 177.9209 -177.5946 1.0898 -177.9349 1.4047 -0.8949 178.4447 -56.042 64.2261 -175.723 65.2935 -174.4384 -54.3875 -178.6725 -58.4044 61.6465 178.1501 -1.2818 -0.6311 179.937 0.2432 179.9435 -179.1002 0.6001 -179.7263 -0.0878 -0.2969 179.3415 179.9106 0.2753 0.2118 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0473829509 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.309328 0.000000 4.620202 6.632403 0.000000 4.060581 6.381016 2.891564 0.000000 3.829915 5.773681 3.996178 1.336070 0.000000 5.837805 6.506862 4.163473 2.173872 2.242702 0.000000 3.229975 6.073394 1.412352 2.473433 3.328569 4.258194 0.000000 3.238414 6.896189 2.398926 3.799544 4.595099 5.744494 1.536850 0.000000 3.409356 6.751724 2.334375 1.443511 2.422598 3.573817 1.536524 2.504838 0.000000 3.891549 6.768771 3.049425 5.034664 5.754885 6.771405 2.572822 1.525304 3.897849 0.000000 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3.607413 7.527159 5.292978 4.558998 0.000000 3.940707 1.728432 4.957380 4.832578 4.411338 5.289388 4.345084 5.211928 5.074661 5.210415 2.811805 6.417631 2.388814 2.380540 7.721026 1.382275 1.381000 5.318072 0.000000 5.010120 5.861452 4.558385 2.058914 1.305858 1.345800 4.224039 5.637470 3.443719 6.703307 3.906474 8.048395 4.250427 3.945656 8.711060 4.653831 4.368601 2.063607 4.705643 0.000000 2.544459 6.972376 3.334772 4.021037 4.590923 6.103260 2.174848 1.088598 2.692167 2.144844 2.926857 2.703206 3.082140 4.234310 3.307602 4.404061 5.288919 5.085869 5.343809 5.774114 0.000000 4.144652 7.918233 2.538756 4.065729 5.054722 6.007042 2.122130 1.093594 2.698288 2.160699 3.481695 2.840412 4.224147 4.488351 2.809497 5.566034 5.773618 4.788116 6.213910 6.059025 1.741457 0.000000 4.313642 7.793965 2.491316 2.074294 3.232216 3.983215 2.155657 2.771943 1.090291 4.209698 3.446704 5.222586 4.257360 4.317185 5.300959 5.547414 5.592379 2.763200 6.103815 4.106265 3.061836 2.511310 0.000000 2.761526 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4.584010 1.094093 4.539329 5.632477 2.150133 5.504904 6.453574 7.377237 6.382385 8.078460 2.508917 3.230082 5.411012 4.931022 2.458586 3.045863 1.747605 0.000000 4.953338 6.577223 0.965277 3.787804 4.796901 4.927051 1.957836 2.546715 3.198241 2.670571 2.649949 4.086556 3.969839 2.712000 4.564157 4.956006 4.007483 3.894280 4.959192 5.325929 3.585198 2.761280 3.377940 4.062902 2.984751 2.143762 4.565668 4.780908 0.000000 4.887707 4.811748 2.269356 3.463618 3.998519 3.848752 2.693184 3.924204 3.645948 4.087753 2.142373 5.607405 3.353200 1.079474 6.449494 3.829410 2.111625 3.357691 3.345112 4.151045 4.668581 4.512731 4.270159 4.447749 3.797902 3.844861 5.967748 6.068566 2.213599 0.000000 6.286229 9.536722 4.675703 6.948798 7.931427 8.717022 4.693442 3.420751 5.650673 2.803157 5.682424 2.170663 6.337733 6.403679 1.091766 7.466560 7.527273 7.499940 7.989764 8.876741 3.926436 2.989678 5.421642 5.921742 3.782480 2.614347 2.533102 3.067381 4.268405 6.311774 0.000000 5.346814 9.456975 4.694724 6.309184 7.193670 8.307895 4.294280 2.838176 4.888568 2.883615 5.392733 2.181038 5.826966 6.424196 1.090575 7.073753 7.583006 7.089673 7.853581 8.285736 2.910803 2.309435 4.636063 4.885474 3.868214 3.262068 3.067219 2.502113 4.616708 6.516517 1.761160 0.000000 6.302898 10.033430 5.946537 7.821890 8.638111 9.774757 5.592772 4.099926 6.430365 3.498534 6.435428 2.165464 6.747939 7.356947 1.090406 7.826879 8.369217 8.591746 8.565642 9.726164 4.155840 3.841189 6.295236 6.411967 4.290651 3.777509 2.452560 2.508724 5.632126 7.484899 1.759521 1.753457 0.000000 2.736235 2.839199 5.823564 5.260332 4.619462 6.235627 4.749025 5.215472 5.222762 5.354584 3.412487 6.217702 2.144504 3.831345 7.556547 1.080961 3.381230 6.162042 2.145084 5.302239 4.903399 6.269332 6.290987 4.917635 4.487084 6.054199 6.534908 5.818153 5.953343 4.910309 8.101915 7.585903 8.255512 0.000000 5.572999 2.865869 4.637086 5.051724 4.965646 4.900064 4.660873 5.769306 5.507649 5.672568 3.411880 7.067638 3.841305 2.140064 8.211591 3.385002 1.080717 5.000708 2.149763 4.847498 6.267373 6.588458 6.354476 6.038625 4.963149 5.588592 7.207895 7.350239 4.494080 2.421922 8.194177 8.411152 9.149363 4.283438 0.000000 5.944184 7.477970 2.767573 2.124435 3.207752 2.131650 3.369306 4.684432 2.836828 5.717260 4.003545 7.071532 5.123785 3.975578 7.318170 6.018133 5.058146 1.077150 5.982191 3.118888 5.291286 4.630514 2.749841 3.810308 5.979282 5.562046 7.819413 7.469905 3.581735 3.460536 7.148466 6.893283 8.394426 6.949735 5.407981 0.000000 5.491695 5.743632 5.562113 3.097536 2.082520 2.135007 5.164078 6.549572 4.427738 7.561324 4.638007 8.892292 4.752093 4.584553 9.638160 4.883658 4.713658 3.105287 4.864822 1.078453 6.605945 7.042646 5.135312 4.589764 7.293363 7.853859 9.596995 8.854741 6.280123 4.887974 9.847753 9.230015 10.633463 5.387789 5.110030 4.131108 0.000000 C14H17Cl2N3O 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 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3244202 0.2346759 0.1715545 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.368794 0.000000 4.671276 6.699836 0.000000 4.202742 6.477919 2.880028 0.000000 4.040240 5.836941 3.999882 1.363664 0.000000 6.062093 6.740031 4.157181 2.194551 2.260833 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0.000000 6.413056 9.421329 4.550744 6.989601 8.033126 8.660060 4.688510 3.515813 5.761434 2.812309 5.608496 2.176626 6.326936 6.225026 1.095363 7.421768 7.335401 7.439401 7.857645 8.915082 4.138789 3.114801 5.540096 6.151531 3.771007 2.577578 2.533839 3.077664 4.023026 6.070626 0.000000 5.692644 9.613953 4.500870 6.362978 7.389242 8.268888 4.296305 2.908087 4.982803 2.890329 5.447961 2.189070 6.018813 6.382307 1.093431 7.274380 7.583588 6.997657 7.958352 8.406015 3.177973 2.284306 4.631929 5.169392 3.895437 3.206319 3.076717 2.515471 4.331487 6.360879 1.767574 0.000000 6.552108 10.186815 5.840599 7.887432 8.823668 9.780927 5.613524 4.161608 6.514241 3.517177 6.490175 2.177428 6.899948 7.344178 1.094061 7.995911 8.390039 8.550134 8.666589 9.861563 4.357257 3.841886 6.300672 6.631591 4.311694 3.770495 2.465642 2.521838 5.454903 7.387783 1.768617 1.763732 0.000000 2.762764 2.862426 5.866070 5.370996 4.753556 6.475560 4.767241 5.253611 5.249390 5.293992 3.426443 6.335033 2.152299 3.848929 7.720166 1.081256 3.396886 6.340266 2.151927 5.526797 5.015050 6.318096 6.307028 4.895980 4.372919 5.824588 6.527513 6.148733 6.004281 4.929177 8.100456 7.860866 8.484399 0.000000 5.621148 2.885173 4.677689 5.099470 4.957924 5.055080 4.688778 5.817051 5.532450 5.709187 3.427356 7.162466 3.855968 2.151918 8.153801 3.398781 1.082103 5.140949 2.153708 4.909520 6.364630 6.585747 6.396469 6.015407 5.150765 5.416429 7.288058 7.623948 4.556992 2.449574 7.957367 8.362588 9.134310 4.295532 0.000000 6.068761 7.677981 2.754368 2.129429 3.235247 2.152376 3.400772 4.672894 2.847813 5.766245 4.111761 7.049241 5.252446 4.112575 7.178510 6.175033 5.221386 1.077265 6.145287 3.155863 5.250823 4.548006 2.735387 3.819388 6.144416 5.582285 7.853893 7.434406 3.578478 3.575723 7.018574 6.662190 8.241044 7.106634 5.583000 0.000000 5.778294 5.917807 5.567377 3.136982 2.099521 2.153964 5.234677 6.655515 4.482315 7.656169 4.763619 9.060812 4.965413 4.657542 9.780613 5.113378 4.807650 3.141788 5.029475 1.078827 6.745422 7.122509 5.180126 4.643669 7.443588 7.812889 9.735667 9.122319 6.303349 4.894595 9.895652 9.396331 10.811066 5.654076 5.156404 4.169066 0.000000 C14H17Cl2N3O 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 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3111517 0.2310727 0.1665979 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= 573 572 572 572 573 MxSgAt= 37 MxSgA2= 37. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1874.9297417959 37 37 37 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 -0.0464166430 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1879.5331302973 37 37 37 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 -0.0469284211 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1878.9246724040 37 37 37 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 -0.0468500748 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1876.5404387293 37 37 37 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 -0.0468788316 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1878.3619917828 37 37 37 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 -0.0469341061 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1878.6704262898 37 37 37 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 -0.0468688865 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1878.8962950877 37 37 37 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 -0.0468907684 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1878.7626737195 37 37 37 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 -0.0468794388 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1878.7485540143 37 37 37 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 -0.0468781323 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1878.7783844090 37 37 37 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 -0.0468813008 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 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= 558 RedAO= T EigKep= 1.02D-06 NBF= 558 NBsUse= 556 1.00D-06 EigRej= 6.66D-07 NBFU= 556 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= 572 572 572 572 572 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1703.36703292769 -1703.58605498949 -0.219022061800 -1703.89087403734 -0.304819047853 -1703.90158322658 -0.010709189238 -1703.91219669132 -0.010613464739 -1703.91258303308 -0.000386341763 -1703.91263212156 -0.000049088477 -1703.91263466386 -0.000002542300 -1703.91263490029 -0.000000236426 -1703.91263493695 -0.000000036664 -1703.91263493901 -0.000000002058 -1703.91263493951 -0.000000000499 -1703.91263493952 -0.000000000008 -1703.91263493952 -0.000000000003 -1703.91263493959 -0.000000000070 -1703.91263494 15 1.698981141021e+03 -7.810306903629e+03 2.507366787598e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605344992 LenY= 6605010330 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. 2.38087118e+00 -6.18684742e-01 -7.71296115e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 17 17 8 7 7 7 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 0.005746416 -0.001929830 -0.013685201 -0.010758600 0.010718991 -0.000294560 0.002365578 -0.005983467 0.013325786 0.012824464 -0.004136131 0.002047771 -0.003535850 0.007965042 -0.017146346 -0.011826489 -0.004887536 0.008891337 0.000710739 0.003157159 -0.010603980 0.003802484 -0.001841174 -0.002140104 0.007232679 -0.003498729 -0.004991600 -0.001171475 0.002514371 0.001528775 0.000313379 0.000379188 0.001660654 0.000540393 0.002851271 -0.001010314 -0.002057329 0.001852071 0.004848550 -0.000106507 -0.000875581 0.004863350 0.003588102 -0.002149470 -0.000342053 -0.001373392 0.002934077 -0.003946970 -0.001696658 -0.000044887 0.004983397 0.010597427 -0.006178047 0.011577383 0.005429454 -0.005458002 -0.000271748 -0.019037636 0.002277933 -0.003357458 -0.000781744 0.000330684 -0.000176464 -0.001025690 -0.000521562 0.001028336 0.000058631 0.000467887 0.001691121 -0.000506764 0.000993697 -0.000002433 -0.001367169 0.000385677 -0.000423255 0.000197396 -0.000401343 0.001324993 0.000621486 0.001724811 0.000861310 -0.000492871 0.000030053 -0.001930109 -0.000008210 -0.000597158 0.001178332 0.000963594 -0.000921199 0.000108400 -0.000120274 -0.000471218 0.002527935 -0.000875456 -0.001621395 -0.000870859 0.002258980 0.001153046 -0.000843426 -0.000182778 0.000174123 -0.000438801 -0.001018135 0.000701430 0.000637511 0.001366243 0.000742060 -0.000373635 -0.000674416 0.000163156 -0.000235628 0.019037636 0.004863653 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1703.91685190294 -1703.91685294910 -0.000001046161 -1703.91685295574 -0.000000006642 -1703.91685296011 -0.000000004372 -1703.91685296039 -0.000000000273 -1703.91685296034 0.000000000050 -1703.91685296040 -0.000000000066 -1703.91685296047 -0.000000000066 -1703.91685296040 0.000000000072 -1703.91685296 9 1.698340379012e+03 -7.767184430884e+03 2.486189164823e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605344992 LenY= 6605010330 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) PT121444.200S Wed Jul 14 01:30:42 2021 2.43317141e+00 -6.74060157e-01 -7.06829678e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1703.916853 3.024E-9 4.971E-6 0.0876299,-4.513101,4.4254711,-7.0320955,3.1396546,3.9038454 C01 [X(C14H17Cl2N3O1)] 2.5459744 0.3922089 0.4883387 0.000000537 -0.000000140 -0.000001422 0.000004417 0.000007479 0.000002838 -0.000007556 -0.000002666 -0.000007967 -0.000011392 0.000000386 -0.000000988 -0.000003920 0.000014684 0.000004389 0.000005151 0.000023053 0.000003286 0.000003242 -0.000004468 0.000007455 -0.000001517 -0.000000953 -0.000000889 0.000002758 0.000004374 0.000001786 0.000001717 -0.000000583 0.000004207 -0.000004359 0.000003215 0.000003055 0.000003749 -0.000004147 -0.000005140 0.000000131 0.000000723 -0.000005336 0.000002139 -0.000001570 0.000001826 0.000000454 -0.000005851 -0.000001809 0.000003914 0.000004032 0.000001378 0.000002553 0.000002697 0.000005308 -0.000005187 -0.000008269 0.000003365 -0.000000271 0.000011637 0.000002640 -0.000004911 -0.000008808 -0.000008443 -0.000000035 -0.000004986 -0.000002221 0.000000564 -0.000002866 -0.000001569 -0.000003538 -0.000002121 -0.000000379 -0.000005343 0.000003560 -0.000000052 0.000005103 -0.000003320 0.000001356 -0.000001032 -0.000009273 0.000002614 0.000003618 -0.000005128 -0.000000887 0.000002366 -0.000004641 -0.000002524 0.000004181 0.000002554 -0.000006267 0.000001670 0.000000892 0.000000784 0.000001542 -0.000007977 -0.000000981 -0.000002033 -0.000009007 -0.000001975 0.000001408 -0.000008282 -0.000003249 0.000002361 0.000004870 0.000001586 0.000003559 0.000002938 0.000003140 -0.000001263 -0.000000366 0.000000347 -0.000004780 0.000008329 0.000000738 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-DUBNIO PAULAPLA Optimization hexaconazole CONF34 water EM64L-G16RevC.01 105 C1[X(C14H17Cl2N3O)] 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 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization hexaconazole CONF34 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 35 16 14 14 14 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 34.9688527 15.9949146 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 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 3 0 2 2 2 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 14.2400000 5.6000000 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 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/hexaconazole/water/CONF34/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 1 2 3 3 4 4 4 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 14 14 15 15 15 16 16 17 17 18 20 13 19 7 29 5 9 18 20 18 20 8 9 11 10 21 22 23 24 12 25 26 13 14 15 27 28 16 17 30 31 32 33 19 34 19 35 36 37 1.7697 1.7624 1.4373 0.9661 1.3637 1.4576 1.3435 1.3208 1.3277 1.3624 1.5456 1.5452 1.5441 1.532 1.0898 1.0928 1.0899 1.0862 1.5352 1.0946 1.0976 1.4031 1.401 1.5315 1.0954 1.0969 1.3927 1.3905 1.0805 1.0954 1.0934 1.0941 1.3872 1.0813 1.3867 1.0821 1.0773 1.0788 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 5 5 9 4 18 3 3 3 8 8 9 7 7 7 10 10 21 4 4 4 7 7 23 8 8 8 12 12 25 7 7 13 10 10 10 15 15 27 1 1 11 11 11 17 12 12 12 31 31 32 13 13 19 14 14 19 4 4 6 2 2 16 5 5 6 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 29 9 18 18 20 20 8 9 11 9 11 11 10 21 22 21 22 22 7 23 24 23 24 24 12 25 26 25 26 26 13 14 14 15 27 28 27 28 28 11 16 16 17 30 30 31 32 33 32 33 33 19 34 34 19 35 35 6 36 36 16 17 17 6 37 37 109.1371 121.5728 109.3709 128.4416 102.7028 102.6202 108.2723 104.0069 109.8525 109.0295 114.9739 110.1206 114.4416 110.3901 105.329 109.2 110.4835 106.6764 112.6515 108.4704 107.3939 108.3913 111.0027 108.8438 113.1804 109.1465 110.2251 108.8415 108.7934 106.4225 125.1271 118.8904 115.9089 114.1877 108.3769 108.9991 108.9881 109.6398 106.3508 122.6725 114.6846 122.6311 123.038 118.7855 118.1733 110.8181 111.9324 110.9601 107.7157 107.7632 107.4682 118.7762 120.3942 120.8271 118.5454 120.4747 120.9791 110.4786 122.8224 126.6929 119.0116 119.8953 121.0921 114.8186 121.75 123.4298 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 29 29 29 9 18 5 5 5 18 18 18 5 5 9 9 4 4 20 20 18 18 3 3 3 9 9 9 11 11 11 3 3 3 8 8 8 11 11 11 3 3 8 8 9 9 7 7 7 21 21 21 22 22 22 8 8 8 25 25 25 26 26 26 7 7 14 14 7 7 13 13 10 10 10 27 27 27 28 28 28 1 1 11 11 11 11 30 30 13 13 34 34 14 14 35 35 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 7 7 7 5 5 9 9 9 9 9 9 18 18 18 18 20 20 18 18 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 8 9 11 20 20 7 23 24 7 23 24 6 36 6 36 6 37 4 36 5 37 10 21 22 10 21 22 10 21 22 4 23 24 4 23 24 4 23 24 13 14 13 14 13 14 12 25 26 12 25 26 12 25 26 15 27 28 15 27 28 15 27 28 1 16 1 16 17 30 17 30 31 32 33 31 32 33 31 32 33 19 34 19 34 19 35 19 35 2 17 2 17 2 16 2 16 57.0847 172.9501 -69.2096 -172.5414 -0.8168 96.1829 -143.828 -26.345 -73.8337 46.1554 163.6384 1.0127 -179.8281 172.0052 -8.8356 0.3806 -179.1784 -0.7226 -179.8414 0.1987 179.7493 -75.6972 160.6386 45.8464 171.7517 48.0875 -66.7047 47.5536 -76.1106 169.0971 66.7025 -53.3322 -172.8205 -177.9656 61.9997 -57.4886 -50.9524 -170.9871 69.5246 176.7828 -6.4729 54.3784 -128.8773 -69.2426 107.5018 177.3165 -61.3143 55.2276 -58.3839 62.9853 179.5272 58.6466 -179.9842 -63.4423 -66.2232 172.104 56.7557 172.236 50.5632 -64.7851 56.6623 -65.0104 179.6413 -0.7635 177.9209 -177.5946 1.0898 -177.9349 1.4047 -0.8949 178.4447 -56.042 64.2261 -175.723 65.2935 -174.4384 -54.3875 -178.6725 -58.4044 61.6465 178.1501 -1.2818 -0.6311 179.937 0.2432 179.9435 -179.1002 0.6001 -179.7263 -0.0878 -0.2969 179.3415 179.9106 0.2753 0.2118 -179.4235 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00172 0.00224 0.00337 0.00353 0.00362 0.00452 0.00604 0.00789 0.01027 0.01278 0.01720 0.01787 0.02076 0.02361 0.02419 0.02518 0.02691 0.02943 0.03414 0.03657 0.03681 0.03744 0.03806 0.03850 0.03948 0.04103 0.04246 0.04501 0.04583 0.05020 0.05628 0.05769 0.06981 0.07198 0.07263 0.07509 0.07817 0.08168 0.08456 0.10228 0.11039 0.11104 0.11343 0.11848 0.11935 0.11969 0.12316 0.12363 0.13252 0.13925 0.14789 0.15331 0.15680 0.16443 0.17191 0.17870 0.18078 0.19368 0.20196 0.20404 0.21252 0.22202 0.22342 0.22406 0.22925 0.23845 0.25203 0.25247 0.26068 0.26649 0.28054 0.28354 0.30100 0.30399 0.31974 0.32145 0.32320 0.32812 0.33041 0.33125 0.33381 0.33474 0.34059 0.34124 0.34269 0.34440 0.35301 0.35605 0.36250 0.36417 0.36716 0.37063 0.37298 0.37956 0.39770 0.39973 0.41968 0.43896 0.46009 0.46440 0.48860 0.50411 0.51678 0.55070 0.62221 Angle between quadratic step and forces= 72.68 degrees. 1 2 0.00031522 0.00000006 0.00000004 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 3.34430 3.33048 2.71602 1.82558 2.57695 2.75456 2.53884 2.49595 2.50907 2.57461 2.92072 2.91994 2.91800 2.89515 2.05937 2.06509 2.05967 2.05267 2.90109 2.06848 2.07424 2.65152 2.64750 2.89411 2.07006 2.07282 2.63177 2.62772 2.04185 2.06994 2.06629 2.06747 2.62147 2.04328 2.62040 2.04488 2.03574 2.03869 1.90480 2.12184 1.90888 2.24173 1.79250 1.79106 1.88971 1.81526 1.91729 1.90292 2.00667 1.92197 1.99738 1.92667 1.83834 1.90590 1.92830 1.86185 1.96614 1.89317 1.87438 1.89179 1.93736 1.89968 1.97537 1.90497 1.92379 1.89964 1.89880 1.85742 2.18388 2.07503 2.02299 1.99295 1.89153 1.90239 1.90220 1.91358 1.85617 2.14104 2.00162 2.14032 2.14742 2.07320 2.06251 1.93414 1.95359 1.93662 1.87999 1.88082 1.87567 2.07304 2.10128 2.10883 2.06901 2.10268 2.11148 1.92822 2.14366 2.21121 2.07715 2.09257 2.11346 2.00396 2.12494 2.15426 0.99632 3.01855 -1.20794 -3.01141 -0.01426 1.67871 -2.51027 -0.45981 -1.28864 0.80556 2.85603 0.01767 -3.13859 3.00206 -0.15421 0.00664 -3.12725 -0.01261 -3.13882 0.00347 3.13722 -1.32117 2.80367 0.80017 2.99763 0.83929 -1.16422 0.82997 -1.32838 2.95130 1.16418 -0.93082 -3.01629 -3.10609 1.08210 -1.00336 -0.88929 -2.98429 1.21343 3.08544 -0.11297 0.94908 -2.24933 -1.20851 1.87626 3.09476 -1.07014 0.96390 -1.01899 1.09930 3.13334 1.02358 -3.14132 -1.10728 -1.15581 3.00378 0.99057 3.00608 0.88249 -1.13071 0.98894 -1.13465 3.13533 -0.01333 3.10531 -3.09961 0.01902 -3.10555 0.02452 -0.01562 3.11445 -0.97812 1.12096 -3.06695 1.13959 -3.04452 -0.94924 -3.11842 -1.01935 1.07593 3.10931 -0.02237 -0.01101 3.14049 0.00425 3.14061 -3.12589 0.01047 -3.13682 -0.00153 -0.00518 3.13010 3.14003 0.00480 0.00370 -3.13153 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -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 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 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 0.00001 0.00000 -0.00004 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00004 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00002 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00005 0.00000 0.00001 -0.00003 -0.00000 0.00002 0.00001 -0.00000 -0.00000 -0.00000 -0.00002 0.00002 0.00000 -0.00000 0.00002 0.00003 -0.00004 -0.00001 -0.00002 -0.00001 -0.00000 0.00001 0.00001 0.00002 -0.00003 0.00002 -0.00002 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00000 0.00002 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00046 -0.00046 -0.00044 0.00006 -0.00004 -0.00012 -0.00013 -0.00011 -0.00000 -0.00001 0.00000 -0.00003 0.00000 -0.00014 -0.00010 0.00011 -0.00000 0.00009 0.00005 -0.00012 -0.00002 0.00040 0.00037 0.00037 0.00040 0.00036 0.00037 0.00039 0.00036 0.00036 -0.00014 -0.00011 -0.00015 -0.00013 -0.00011 -0.00014 -0.00014 -0.00012 -0.00015 0.00015 0.00020 0.00015 0.00020 0.00016 0.00020 0.00013 0.00013 0.00014 0.00015 0.00015 0.00016 0.00013 0.00013 0.00014 -0.00006 -0.00005 -0.00006 -0.00006 -0.00006 -0.00007 -0.00009 -0.00009 -0.00009 0.00008 0.00009 0.00003 0.00004 -0.00007 -0.00005 -0.00003 -0.00001 -0.00016 -0.00017 -0.00017 -0.00016 -0.00017 -0.00017 -0.00016 -0.00016 -0.00016 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 0.00000 -0.00002 -0.00001 -0.00003 0.00001 0.00004 0.00001 0.00004 0.00001 0.00000 -0.00004 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00004 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00002 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00005 0.00000 0.00001 -0.00003 -0.00000 0.00002 0.00001 -0.00000 -0.00000 -0.00000 -0.00002 0.00002 0.00000 -0.00000 0.00002 0.00003 -0.00004 -0.00001 -0.00002 -0.00001 -0.00000 0.00001 0.00001 0.00002 -0.00003 0.00002 -0.00002 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00000 0.00002 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00046 -0.00046 -0.00044 0.00006 -0.00004 -0.00012 -0.00013 -0.00011 -0.00000 -0.00001 0.00000 -0.00003 0.00000 -0.00014 -0.00010 0.00011 -0.00000 0.00009 0.00005 -0.00012 -0.00002 0.00040 0.00037 0.00037 0.00040 0.00036 0.00037 0.00039 0.00036 0.00036 -0.00014 -0.00011 -0.00015 -0.00013 -0.00011 -0.00014 -0.00014 -0.00012 -0.00015 0.00015 0.00020 0.00015 0.00020 0.00016 0.00020 0.00013 0.00013 0.00014 0.00015 0.00015 0.00016 0.00013 0.00013 0.00014 -0.00006 -0.00005 -0.00006 -0.00006 -0.00006 -0.00007 -0.00009 -0.00009 -0.00009 0.00008 0.00009 0.00003 0.00004 -0.00007 -0.00005 -0.00003 -0.00001 -0.00016 -0.00017 -0.00017 -0.00016 -0.00017 -0.00017 -0.00016 -0.00016 -0.00016 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 0.00000 -0.00002 -0.00001 -0.00003 0.00001 0.00004 0.00001 0.00004 3.34431 3.33048 2.71598 1.82558 2.57695 2.75457 2.53885 2.49594 2.50906 2.57461 2.92071 2.91993 2.91804 2.89516 2.05937 2.06510 2.05968 2.05267 2.90111 2.06848 2.07424 2.65153 2.64750 2.89411 2.07006 2.07283 2.63177 2.62773 2.04185 2.06994 2.06629 2.06748 2.62148 2.04328 2.62041 2.04488 2.03574 2.03869 1.90475 2.12185 1.90889 2.24170 1.79250 1.79108 1.88972 1.81526 1.91729 1.90292 2.00666 1.92198 1.99739 1.92667 1.83835 1.90593 1.92826 1.86184 1.96612 1.89315 1.87438 1.89179 1.93737 1.89970 1.97534 1.90498 1.92377 1.89965 1.89882 1.85743 2.18389 2.07502 2.02300 1.99294 1.89154 1.90239 1.90220 1.91358 1.85617 2.14104 2.00163 2.14031 2.14742 2.07319 2.06252 1.93414 1.95359 1.93662 1.87999 1.88083 1.87568 2.07305 2.10127 2.10882 2.06901 2.10267 2.11149 1.92820 2.14365 2.21123 2.07714 2.09258 2.11344 2.00395 2.12494 2.15426 0.99585 3.01809 -1.20838 -3.01136 -0.01430 1.67859 -2.51040 -0.45992 -1.28864 0.80555 2.85603 0.01764 -3.13859 3.00192 -0.15431 0.00675 -3.12725 -0.01252 -3.13877 0.00334 3.13720 -1.32076 2.80404 0.80054 2.99803 0.83965 -1.16385 0.83036 -1.32802 2.95166 1.16404 -0.93094 -3.01644 -3.10622 1.08199 -1.00351 -0.88943 -2.98441 1.21328 3.08559 -0.11278 0.94924 -2.24913 -1.20835 1.87646 3.09489 -1.07001 0.96405 -1.01884 1.09945 3.13350 1.02371 -3.14119 -1.10713 -1.15587 3.00373 0.99051 3.00602 0.88243 -1.13078 0.98886 -1.13473 3.13524 -0.01325 3.10540 -3.09958 0.01907 -3.10562 0.02447 -0.01565 3.11444 -0.97828 1.12079 -3.06712 1.13943 -3.04469 -0.94941 -3.11858 -1.01951 1.07577 3.10930 -0.02237 -0.01103 3.14048 0.00424 3.14060 -3.12592 0.01044 -3.13681 -0.00156 -0.00519 3.13007 3.14004 0.00484 0.00371 -3.13149 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.001673 0.000315 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.068162e-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 1 2 3 3 4 4 4 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 14 14 15 15 15 16 16 17 17 18 20 13 19 7 29 5 9 18 20 18 20 8 9 11 10 21 22 23 24 12 25 26 13 14 15 27 28 16 17 30 31 32 33 19 34 19 35 36 37 1.7697 1.7624 1.4373 0.9661 1.3637 1.4576 1.3435 1.3208 1.3277 1.3624 1.5456 1.5452 1.5441 1.532 1.0898 1.0928 1.0899 1.0862 1.5352 1.0946 1.0976 1.4031 1.401 1.5315 1.0954 1.0969 1.3927 1.3905 1.0805 1.0954 1.0934 1.0941 1.3872 1.0813 1.3867 1.0821 1.0773 1.0788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 5 5 9 4 18 3 3 3 8 8 9 7 7 7 10 10 21 4 4 4 7 7 23 8 8 8 12 12 25 7 7 13 10 10 10 15 15 27 1 1 11 11 11 17 12 12 12 31 31 32 13 13 19 14 14 19 4 4 6 2 2 16 5 5 6 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 29 9 18 18 20 20 8 9 11 9 11 11 10 21 22 21 22 22 7 23 24 23 24 24 12 25 26 25 26 26 13 14 14 15 27 28 27 28 28 11 16 16 17 30 30 31 32 33 32 33 33 19 34 34 19 35 35 6 36 36 16 17 17 6 37 37 109.1371 121.5728 109.3709 128.4416 102.7028 102.6202 108.2723 104.0069 109.8525 109.0295 114.9739 110.1206 114.4416 110.3901 105.329 109.2 110.4835 106.6764 112.6515 108.4704 107.3939 108.3913 111.0027 108.8438 113.1804 109.1465 110.2251 108.8415 108.7934 106.4225 125.1271 118.8904 115.9089 114.1877 108.3769 108.9991 108.9881 109.6398 106.3508 122.6725 114.6846 122.6311 123.038 118.7855 118.1733 110.8181 111.9324 110.9601 107.7157 107.7632 107.4682 118.7762 120.3942 120.8271 118.5454 120.4747 120.9791 110.4786 122.8224 126.6929 119.0116 119.8953 121.0921 114.8186 121.75 123.4298 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 29 29 29 9 18 5 5 5 18 18 18 5 5 9 9 4 4 20 20 18 18 3 3 3 9 9 9 11 11 11 3 3 3 8 8 8 11 11 11 3 3 8 8 9 9 7 7 7 21 21 21 22 22 22 8 8 8 25 25 25 26 26 26 7 7 14 14 7 7 13 13 10 10 10 27 27 27 28 28 28 1 1 11 11 11 11 30 30 13 13 34 34 14 14 35 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 7 7 7 5 5 9 9 9 9 9 9 18 18 18 18 20 20 18 18 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 8 9 11 20 20 7 23 24 7 23 24 6 36 6 36 6 37 4 36 5 37 10 21 22 10 21 22 10 21 22 4 23 24 4 23 24 4 23 24 13 14 13 14 13 14 12 25 26 12 25 26 12 25 26 15 27 28 15 27 28 15 27 28 1 16 1 16 17 30 17 30 31 32 33 31 32 33 31 32 33 19 34 19 34 19 35 19 35 2 17 2 17 2 16 2 57.0847 172.9501 -69.2096 -172.5414 -0.8168 96.1829 -143.828 -26.345 -73.8337 46.1554 163.6384 1.0127 -179.8281 172.0052 -8.8356 0.3806 -179.1784 -0.7226 -179.8414 0.1987 179.7493 -75.6972 160.6386 45.8464 171.7517 48.0875 -66.7047 47.5536 -76.1106 169.0971 66.7025 -53.3322 -172.8205 -177.9656 61.9997 -57.4886 -50.9524 -170.9871 69.5246 176.7828 -6.4729 54.3784 -128.8773 -69.2426 107.5018 177.3165 -61.3143 55.2276 -58.3839 62.9853 179.5272 58.6466 -179.9842 -63.4423 -66.2232 172.104 56.7557 172.236 50.5632 -64.7851 56.6623 -65.0104 179.6413 -0.7635 177.9209 -177.5946 1.0898 -177.9349 1.4047 -0.8949 178.4447 -56.042 64.2261 -175.723 65.2935 -174.4384 -54.3875 -178.6725 -58.4044 61.6465 178.1501 -1.2818 -0.6311 179.937 0.2432 179.9435 -179.1002 0.6001 -179.7263 -0.0878 -0.2969 179.3415 179.9106 0.2753 0.2118 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 578 A 558 A 558 890 578 82 82 1878.7783844090 37 37 37 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 -0.0468813008 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.368794 0.000000 4.671276 6.699836 0.000000 4.202742 6.477919 2.880028 0.000000 4.040240 5.836941 3.999882 1.363664 0.000000 6.062093 6.740031 4.157181 2.194551 2.260833 0.000000 3.254936 6.121536 1.437256 2.499424 3.375621 4.318393 0.000000 3.253863 6.971379 2.418156 3.832443 4.678951 5.801450 1.545577 0.000000 3.458303 6.794735 2.351230 1.457649 2.462886 3.609758 1.545167 2.516685 0.000000 3.791422 6.787062 3.128089 5.073929 5.816303 6.855607 2.587563 1.532046 3.913011 0.000000 2.789566 4.579687 2.440787 2.900345 3.202750 4.342812 1.544141 2.605463 2.532477 3.047362 0.000000 4.620882 8.028090 4.467992 6.374282 7.135376 8.266917 3.955238 2.560388 5.073167 1.535190 4.520328 0.000000 1.769727 4.013770 3.782254 3.627036 3.474753 5.117576 2.616570 3.229748 3.248628 3.550256 1.403124 4.808357 0.000000 4.047625 4.017636 2.715891 3.405732 3.631211 4.140850 2.537229 3.725903 3.500941 3.888273 1.400996 5.411565 2.376847 0.000000 5.811497 9.341601 4.747123 6.856859 7.820370 8.710628 4.562490 3.161964 5.516239 2.574671 5.485750 1.531495 6.008462 6.316974 0.000000 2.670216 2.720651 4.883527 4.589846 4.125235 5.659824 3.897217 4.558875 4.507809 4.627428 2.452690 5.839318 1.392671 2.767719 7.147677 0.000000 4.539432 2.732223 4.099969 4.412393 4.258051 4.777127 3.844003 4.929453 4.694774 4.898098 2.453686 6.355358 2.773928 1.390528 7.414641 2.415357 0.000000 5.460124 6.961335 3.027390 1.343498 2.209049 1.327743 3.262777 4.671557 2.522855 5.805305 3.677894 7.153907 4.637763 3.729631 7.485520 5.466035 4.704876 0.000000 3.976170 1.762414 4.991576 4.907001 4.465666 5.495616 4.359294 5.249621 5.090131 5.192080 2.817308 6.524754 2.392478 2.387293 7.766386 1.387222 1.386656 5.479143 0.000000 5.262456 6.021292 4.565238 2.096712 1.320797 1.362425 4.291930 5.729406 3.495557 6.791876 4.030666 8.188222 4.445421 4.026531 8.821495 4.856297 4.467266 2.099897 4.855272 0.000000 2.608506 7.116466 3.343874 4.042706 4.692070 6.163768 2.179469 1.089772 2.661600 2.152419 2.993046 2.784189 3.170572 4.307155 3.518424 4.510266 5.383909 5.097289 5.446951 5.885525 0.000000 4.208924 7.969776 2.488204 4.087030 5.139758 6.009251 2.115662 1.092798 2.737586 2.170971 3.485622 2.807188 4.255593 4.475301 2.833660 5.601494 5.773223 4.760874 6.228371 6.124042 1.750802 0.000000 4.328822 7.842737 2.509098 2.078307 3.269958 3.999263 2.153646 2.740808 1.089931 4.213091 3.462880 5.192394 4.271106 4.346626 5.329018 5.566315 5.624046 2.762094 6.122821 4.147665 2.954260 2.510248 0.000000 2.786497 6.825268 3.314852 2.061861 2.549044 4.231791 2.184159 2.741608 1.086226 4.143244 2.860317 5.147378 3.092654 4.041955 5.720379 4.346834 5.076123 3.335707 5.183062 3.793843 2.434561 3.106986 1.769921 0.000000 3.264175 5.880986 3.593410 5.201581 5.708920 6.915687 2.838319 2.155305 4.186303 1.094593 2.715141 2.154141 2.890517 3.526072 3.496292 3.774528 4.291775 6.015274 4.377860 6.686713 2.494327 3.066428 4.726156 4.287467 0.000000 4.658055 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4.357257 3.841886 6.300672 6.631591 4.311694 3.770495 2.465642 2.521838 5.454903 7.387783 1.768617 1.763732 0.000000 2.762764 2.862426 5.866070 5.370996 4.753556 6.475560 4.767241 5.253611 5.249390 5.293992 3.426443 6.335033 2.152299 3.848929 7.720166 1.081256 3.396886 6.340266 2.151927 5.526797 5.015050 6.318096 6.307028 4.895980 4.372919 5.824588 6.527513 6.148733 6.004281 4.929177 8.100456 7.860866 8.484399 0.000000 5.621148 2.885173 4.677689 5.099470 4.957924 5.055080 4.688778 5.817051 5.532450 5.709187 3.427356 7.162466 3.855968 2.151918 8.153801 3.398781 1.082103 5.140949 2.153708 4.909520 6.364630 6.585747 6.396469 6.015407 5.150765 5.416429 7.288058 7.623948 4.556992 2.449574 7.957367 8.362588 9.134310 4.295532 0.000000 6.068761 7.677981 2.754368 2.129429 3.235247 2.152376 3.400772 4.672894 2.847813 5.766245 4.111761 7.049241 5.252446 4.112575 7.178510 6.175033 5.221386 1.077265 6.145287 3.155863 5.250823 4.548006 2.735387 3.819388 6.144416 5.582285 7.853893 7.434406 3.578478 3.575723 7.018574 6.662190 8.241044 7.106634 5.583000 0.000000 5.778294 5.917807 5.567377 3.136982 2.099521 2.153964 5.234677 6.655515 4.482315 7.656169 4.763619 9.060812 4.965413 4.657542 9.780613 5.113378 4.807650 3.141788 5.029475 1.078827 6.745422 7.122509 5.180126 4.643669 7.443588 7.812889 9.735667 9.122319 6.303349 4.894595 9.895652 9.396331 10.811066 5.654076 5.156404 4.169066 0.000000 C14H17Cl2N3O 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 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3111517 0.2310727 0.1665979 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= 558 RedAO= T EigKep= 1.02D-06 NBF= 558 NBsUse= 556 1.00D-06 EigRej= 6.66D-07 NBFU= 556 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= 572 572 572 572 572 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1703.91685296036 -1703.91685296038 -0.000000000020 -1703.91685296 2 1.698340378806e+03 -7.767184430561e+03 2.486189164707e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605344992 LenY= 6605010330 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11426 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 6606028800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 111 IRICut= 277 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 3.89D-14 1.00D-09 XBig12= 2.11D+02 5.63D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 3.89D-14 1.00D-09 XBig12= 3.56D+01 1.04D+00. 111 vectors produced by pass 2 Test12= 3.89D-14 1.00D-09 XBig12= 2.52D-01 4.68D-02. 111 vectors produced by pass 3 Test12= 3.89D-14 1.00D-09 XBig12= 1.37D-03 2.69D-03. 111 vectors produced by pass 4 Test12= 3.89D-14 1.00D-09 XBig12= 4.06D-06 1.74D-04. 100 vectors produced by pass 5 Test12= 3.89D-14 1.00D-09 XBig12= 8.10D-09 8.71D-06. 47 vectors produced by pass 6 Test12= 3.89D-14 1.00D-09 XBig12= 1.26D-11 3.16D-07. 3 vectors produced by pass 7 Test12= 3.89D-14 1.00D-09 XBig12= 1.65D-14 1.29D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 705 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 298.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 328.655 31.786 271.993 20.049 -28.762 293.360 338.224 36.240 281.711 25.233 -36.755 324.168 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT108769.400S Wed Jul 14 04:02:05 2021 2.43317139e+00 -6.74060164e-01 -7.06829683e-01 3.28654974e+02 3.17860313e+01 2.71993392e+02 2.00485704e+01 -2.87624884e+01 2.93360022e+02 -9.8641 -0.0014 0.0015 0.0020 8.2412 9.9891 24.2304 31.7694 34.8522 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.0495 31.7189 34.6895 50.7862 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-0.000001264 -0.000000366 0.000000346 -0.000004780 0.000008329 0.000000738 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 14-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C14H17Cl2N3O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/hexaconazole/water/CONF34/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction hexaconazole CONF34 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 35 16 14 14 14 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 34.9688527 15.9949146 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 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 3 0 2 2 2 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 14.2400000 5.6000000 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 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 578 A 558 A 558 890 578 82 82 1878.7783844090 37 37 37 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 -0.0468813008 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.368794 0.000000 4.671276 6.699836 0.000000 4.202742 6.477919 2.880028 0.000000 4.040240 5.836941 3.999882 1.363664 0.000000 6.062093 6.740031 4.157181 2.194551 2.260833 0.000000 3.254936 6.121536 1.437256 2.499424 3.375621 4.318393 0.000000 3.253863 6.971379 2.418156 3.832443 4.678951 5.801450 1.545577 0.000000 3.458303 6.794735 2.351230 1.457649 2.462886 3.609758 1.545167 2.516685 0.000000 3.791422 6.787062 3.128089 5.073929 5.816303 6.855607 2.587563 1.532046 3.913011 0.000000 2.789566 4.579687 2.440787 2.900345 3.202750 4.342812 1.544141 2.605463 2.532477 3.047362 0.000000 4.620882 8.028090 4.467992 6.374282 7.135376 8.266917 3.955238 2.560388 5.073167 1.535190 4.520328 0.000000 1.769727 4.013770 3.782254 3.627036 3.474753 5.117576 2.616570 3.229748 3.248628 3.550256 1.403124 4.808357 0.000000 4.047625 4.017636 2.715891 3.405732 3.631211 4.140850 2.537229 3.725903 3.500941 3.888273 1.400996 5.411565 2.376847 0.000000 5.811497 9.341601 4.747123 6.856859 7.820370 8.710628 4.562490 3.161964 5.516239 2.574671 5.485750 1.531495 6.008462 6.316974 0.000000 2.670216 2.720651 4.883527 4.589846 4.125235 5.659824 3.897217 4.558875 4.507809 4.627428 2.452690 5.839318 1.392671 2.767719 7.147677 0.000000 4.539432 2.732223 4.099969 4.412393 4.258051 4.777127 3.844003 4.929453 4.694774 4.898098 2.453686 6.355358 2.773928 1.390528 7.414641 2.415357 0.000000 5.460124 6.961335 3.027390 1.343498 2.209049 1.327743 3.262777 4.671557 2.522855 5.805305 3.677894 7.153907 4.637763 3.729631 7.485520 5.466035 4.704876 0.000000 3.976170 1.762414 4.991576 4.907001 4.465666 5.495616 4.359294 5.249621 5.090131 5.192080 2.817308 6.524754 2.392478 2.387293 7.766386 1.387222 1.386656 5.479143 0.000000 5.262456 6.021292 4.565238 2.096712 1.320797 1.362425 4.291930 5.729406 3.495557 6.791876 4.030666 8.188222 4.445421 4.026531 8.821495 4.856297 4.467266 2.099897 4.855272 0.000000 2.608506 7.116466 3.343874 4.042706 4.692070 6.163768 2.179469 1.089772 2.661600 2.152419 2.993046 2.784189 3.170572 4.307155 3.518424 4.510266 5.383909 5.097289 5.446951 5.885525 0.000000 4.208924 7.969776 2.488204 4.087030 5.139758 6.009251 2.115662 1.092798 2.737586 2.170971 3.485622 2.807188 4.255593 4.475301 2.833660 5.601494 5.773223 4.760874 6.228371 6.124042 1.750802 0.000000 4.328822 7.842737 2.509098 2.078307 3.269958 3.999263 2.153646 2.740808 1.089931 4.213091 3.462880 5.192394 4.271106 4.346626 5.329018 5.566315 5.624046 2.762094 6.122821 4.147665 2.954260 2.510248 0.000000 2.786497 6.825268 3.314852 2.061861 2.549044 4.231791 2.184159 2.741608 1.086226 4.143244 2.860317 5.147378 3.092654 4.041955 5.720379 4.346834 5.076123 3.335707 5.183062 3.793843 2.434561 3.106986 1.769921 0.000000 3.264175 5.880986 3.593410 5.201581 5.708920 6.915687 2.838319 2.155305 4.186303 1.094593 2.715141 2.154141 2.890517 3.526072 3.496292 3.774528 4.291775 6.015274 4.377860 6.686713 2.494327 3.066428 4.726156 4.287467 0.000000 4.658055 6.884264 2.830148 5.265310 6.110179 6.804764 2.809859 2.171333 4.264615 1.097638 3.260291 2.155768 4.060017 3.732256 2.787045 5.031093 4.768842 5.760572 5.317296 6.924473 3.064690 2.535358 4.493655 4.731903 1.755647 0.000000 5.188264 8.032742 5.170571 7.202035 7.894698 9.001473 4.730494 3.483222 5.977662 2.148749 5.042443 1.095426 5.245809 5.771272 2.153404 6.081984 6.550717 7.946900 6.673777 8.907446 3.734884 3.824758 6.179303 6.064631 2.403460 2.497839 0.000000 4.190942 8.168263 5.023510 6.493140 7.136795 8.517836 4.236763 2.772070 5.134272 2.157869 4.756038 1.096891 4.773233 5.832060 2.162841 5.810582 6.723103 7.429637 6.695436 8.292047 2.547650 3.105692 5.291560 4.977353 2.505385 3.058570 1.754894 0.000000 4.996857 6.665689 0.966055 3.787723 4.813501 4.939197 1.977203 2.557794 3.213206 2.761022 2.681832 4.084702 4.005833 2.754204 4.372658 5.007286 4.060226 3.896494 5.010535 5.349611 3.604495 2.675832 3.384450 4.083800 3.244195 2.166693 4.637883 4.807628 0.000000 4.925044 4.858039 2.279160 3.473472 3.975355 3.923502 2.698034 3.940240 3.653140 4.126040 2.141993 5.643451 3.361874 1.080500 6.326702 3.847987 2.125982 3.435838 3.358811 4.169959 4.711858 4.468063 4.294271 4.425672 4.007339 3.719819 6.026978 6.210081 2.241869 0.000000 6.413056 9.421329 4.550744 6.989601 8.033126 8.660060 4.688510 3.515813 5.761434 2.812309 5.608496 2.176626 6.326936 6.225026 1.095363 7.421768 7.335401 7.439401 7.857645 8.915082 4.138789 3.114801 5.540096 6.151531 3.771007 2.577578 2.533839 3.077664 4.023026 6.070626 0.000000 5.692644 9.613953 4.500870 6.362978 7.389242 8.268888 4.296305 2.908087 4.982803 2.890329 5.447961 2.189070 6.018813 6.382307 1.093431 7.274380 7.583588 6.997657 7.958352 8.406015 3.177973 2.284306 4.631929 5.169392 3.895437 3.206319 3.076717 2.515471 4.331487 6.360879 1.767574 0.000000 6.552108 10.186815 5.840599 7.887432 8.823668 9.780927 5.613524 4.161608 6.514241 3.517177 6.490175 2.177428 6.899948 7.344178 1.094061 7.995911 8.390039 8.550134 8.666589 9.861563 4.357257 3.841886 6.300672 6.631591 4.311694 3.770495 2.465642 2.521838 5.454903 7.387783 1.768617 1.763732 0.000000 2.762764 2.862426 5.866070 5.370996 4.753556 6.475560 4.767241 5.253611 5.249390 5.293992 3.426443 6.335033 2.152299 3.848929 7.720166 1.081256 3.396886 6.340266 2.151927 5.526797 5.015050 6.318096 6.307028 4.895980 4.372919 5.824588 6.527513 6.148733 6.004281 4.929177 8.100456 7.860866 8.484399 0.000000 5.621148 2.885173 4.677689 5.099470 4.957924 5.055080 4.688778 5.817051 5.532450 5.709187 3.427356 7.162466 3.855968 2.151918 8.153801 3.398781 1.082103 5.140949 2.153708 4.909520 6.364630 6.585747 6.396469 6.015407 5.150765 5.416429 7.288058 7.623948 4.556992 2.449574 7.957367 8.362588 9.134310 4.295532 0.000000 6.068761 7.677981 2.754368 2.129429 3.235247 2.152376 3.400772 4.672894 2.847813 5.766245 4.111761 7.049241 5.252446 4.112575 7.178510 6.175033 5.221386 1.077265 6.145287 3.155863 5.250823 4.548006 2.735387 3.819388 6.144416 5.582285 7.853893 7.434406 3.578478 3.575723 7.018574 6.662190 8.241044 7.106634 5.583000 0.000000 5.778294 5.917807 5.567377 3.136982 2.099521 2.153964 5.234677 6.655515 4.482315 7.656169 4.763619 9.060812 4.965413 4.657542 9.780613 5.113378 4.807650 3.141788 5.029475 1.078827 6.745422 7.122509 5.180126 4.643669 7.443588 7.812889 9.735667 9.122319 6.303349 4.894595 9.895652 9.396331 10.811066 5.654076 5.156404 4.169066 0.000000 C14H17Cl2N3O 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 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3111517 0.2310727 0.1665979 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= 558 RedAO= T EigKep= 1.02D-06 NBF= 558 NBsUse= 556 1.00D-06 EigRej= 6.66D-07 NBFU= 556 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= 572 572 572 572 572 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1703.91685296030 -1703.91685296025 0.000000000049 -1703.91685296 2 1.698340378848e+03 -7.767184430871e+03 2.486189164975e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605344992 LenY= 6605010330 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. PT2012.100S Wed Jul 14 04:05:05 2021 GINC-DUBNIO PAULAPLA 14-Jul-2021 0 Wavefunction hexaconazole CONF34 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1703.916853 RMSD=1.818e-10 Dipole=2.5459744,0.3922089,0.4883387 Quadrupole=0.0876297,-4.5131009,4.4254711,-7.0320959,3.1396546,3.9038455 PG=C01 [X(C14H17Cl2N3O1)] 0 0.5226139742 0.7027562987 -2.4397740111 0 -3.129773382 3.4575135735 0.3700885275 0 1.3229524559 -1.3781866489 1.6650959825 0 -0.6902428767 -2.5292823161 -0.0427043137 0 -1.8006162274 -2.1204496459 -0.7205732068 0 -2.3863504078 -3.1919996189 1.1820730658 0 1.1699277917 -0.8994484308 0.3185824139 0 2.566736399 -0.5173887684 -0.2215690756 0 0.64826697 -2.1289298413 -0.458454785 0 3.1171496882 0.8046017975 0.322995593 0 0.1236717854 0.2355975818 0.281307908 0 4.5317604493 1.1235308444 -0.1809583882 0 -0.2261496233 0.9740134019 -0.8593605635 0 -0.5952218403 0.532040977 1.4466850493 0 5.6087175072 0.1557577644 0.3180955185 0 -1.2092255441 1.9603349113 -0.8431277431 0 -1.5854753536 1.506824425 1.4992456572 0 -1.0625348279 -3.1508393218 1.0886893084 0 -1.8794592764 2.2156787834 0.3442943311 0 -2.7847981725 -2.5454126828 0.0509825847 0 2.5553225384 -0.4793631015 -1.3106177309 0 3.2209254653 -1.3474365986 0.0563965198 0 1.3285275139 -2.9618364833 -0.2810787403 0 0.6104112375 -1.9279285084 -1.5252503153 0 2.4464100149 1.6194717877 0.0327716143 0 3.1281754348 0.7876981317 1.4204481656 0 4.7906510074 2.1394380928 0.136636507 0 4.5259857008 1.1349260728 -1.2777751496 0 1.7531805166 -0.695949694 2.1968090593 0 -0.3812843872 -0.0268600991 2.346319001 0 5.6154977615 0.1116265705 1.4125477622 0 5.4497867537 -0.85973777 -0.0548685113 0 6.6029535041 0.4740083176 -0.0092881068 0 -1.4492497472 2.5083612587 -1.7437776486 0 -2.1158491808 1.7011254934 2.4222288644 0 -0.3547159592 -3.5590554979 1.7907233995 0 -3.8195936058 -2.391041487 -0.2121442971 Gaussian 16 14-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C14H17Cl2N3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/hexaconazole/water/CONF34/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum hexaconazole CONF34 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 35 16 14 14 14 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 34.9688527 15.9949146 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 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 3 0 2 2 2 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 14.2400000 5.6000000 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 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 578 A 558 A 558 890 578 82 82 1878.7783844090 37 37 37 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 -0.0468813008 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.368794 0.000000 4.671276 6.699836 0.000000 4.202742 6.477919 2.880028 0.000000 4.040240 5.836941 3.999882 1.363664 0.000000 6.062093 6.740031 4.157181 2.194551 2.260833 0.000000 3.254936 6.121536 1.437256 2.499424 3.375621 4.318393 0.000000 3.253863 6.971379 2.418156 3.832443 4.678951 5.801450 1.545577 0.000000 3.458303 6.794735 2.351230 1.457649 2.462886 3.609758 1.545167 2.516685 0.000000 3.791422 6.787062 3.128089 5.073929 5.816303 6.855607 2.587563 1.532046 3.913011 0.000000 2.789566 4.579687 2.440787 2.900345 3.202750 4.342812 1.544141 2.605463 2.532477 3.047362 0.000000 4.620882 8.028090 4.467992 6.374282 7.135376 8.266917 3.955238 2.560388 5.073167 1.535190 4.520328 0.000000 1.769727 4.013770 3.782254 3.627036 3.474753 5.117576 2.616570 3.229748 3.248628 3.550256 1.403124 4.808357 0.000000 4.047625 4.017636 2.715891 3.405732 3.631211 4.140850 2.537229 3.725903 3.500941 3.888273 1.400996 5.411565 2.376847 0.000000 5.811497 9.341601 4.747123 6.856859 7.820370 8.710628 4.562490 3.161964 5.516239 2.574671 5.485750 1.531495 6.008462 6.316974 0.000000 2.670216 2.720651 4.883527 4.589846 4.125235 5.659824 3.897217 4.558875 4.507809 4.627428 2.452690 5.839318 1.392671 2.767719 7.147677 0.000000 4.539432 2.732223 4.099969 4.412393 4.258051 4.777127 3.844003 4.929453 4.694774 4.898098 2.453686 6.355358 2.773928 1.390528 7.414641 2.415357 0.000000 5.460124 6.961335 3.027390 1.343498 2.209049 1.327743 3.262777 4.671557 2.522855 5.805305 3.677894 7.153907 4.637763 3.729631 7.485520 5.466035 4.704876 0.000000 3.976170 1.762414 4.991576 4.907001 4.465666 5.495616 4.359294 5.249621 5.090131 5.192080 2.817308 6.524754 2.392478 2.387293 7.766386 1.387222 1.386656 5.479143 0.000000 5.262456 6.021292 4.565238 2.096712 1.320797 1.362425 4.291930 5.729406 3.495557 6.791876 4.030666 8.188222 4.445421 4.026531 8.821495 4.856297 4.467266 2.099897 4.855272 0.000000 2.608506 7.116466 3.343874 4.042706 4.692070 6.163768 2.179469 1.089772 2.661600 2.152419 2.993046 2.784189 3.170572 4.307155 3.518424 4.510266 5.383909 5.097289 5.446951 5.885525 0.000000 4.208924 7.969776 2.488204 4.087030 5.139758 6.009251 2.115662 1.092798 2.737586 2.170971 3.485622 2.807188 4.255593 4.475301 2.833660 5.601494 5.773223 4.760874 6.228371 6.124042 1.750802 0.000000 4.328822 7.842737 2.509098 2.078307 3.269958 3.999263 2.153646 2.740808 1.089931 4.213091 3.462880 5.192394 4.271106 4.346626 5.329018 5.566315 5.624046 2.762094 6.122821 4.147665 2.954260 2.510248 0.000000 2.786497 6.825268 3.314852 2.061861 2.549044 4.231791 2.184159 2.741608 1.086226 4.143244 2.860317 5.147378 3.092654 4.041955 5.720379 4.346834 5.076123 3.335707 5.183062 3.793843 2.434561 3.106986 1.769921 0.000000 3.264175 5.880986 3.593410 5.201581 5.708920 6.915687 2.838319 2.155305 4.186303 1.094593 2.715141 2.154141 2.890517 3.526072 3.496292 3.774528 4.291775 6.015274 4.377860 6.686713 2.494327 3.066428 4.726156 4.287467 0.000000 4.658055 6.884264 2.830148 5.265310 6.110179 6.804764 2.809859 2.171333 4.264615 1.097638 3.260291 2.155768 4.060017 3.732256 2.787045 5.031093 4.768842 5.760572 5.317296 6.924473 3.064690 2.535358 4.493655 4.731903 1.755647 0.000000 5.188264 8.032742 5.170571 7.202035 7.894698 9.001473 4.730494 3.483222 5.977662 2.148749 5.042443 1.095426 5.245809 5.771272 2.153404 6.081984 6.550717 7.946900 6.673777 8.907446 3.734884 3.824758 6.179303 6.064631 2.403460 2.497839 0.000000 4.190942 8.168263 5.023510 6.493140 7.136795 8.517836 4.236763 2.772070 5.134272 2.157869 4.756038 1.096891 4.773233 5.832060 2.162841 5.810582 6.723103 7.429637 6.695436 8.292047 2.547650 3.105692 5.291560 4.977353 2.505385 3.058570 1.754894 0.000000 4.996857 6.665689 0.966055 3.787723 4.813501 4.939197 1.977203 2.557794 3.213206 2.761022 2.681832 4.084702 4.005833 2.754204 4.372658 5.007286 4.060226 3.896494 5.010535 5.349611 3.604495 2.675832 3.384450 4.083800 3.244195 2.166693 4.637883 4.807628 0.000000 4.925044 4.858039 2.279160 3.473472 3.975355 3.923502 2.698034 3.940240 3.653140 4.126040 2.141993 5.643451 3.361874 1.080500 6.326702 3.847987 2.125982 3.435838 3.358811 4.169959 4.711858 4.468063 4.294271 4.425672 4.007339 3.719819 6.026978 6.210081 2.241869 0.000000 6.413056 9.421329 4.550744 6.989601 8.033126 8.660060 4.688510 3.515813 5.761434 2.812309 5.608496 2.176626 6.326936 6.225026 1.095363 7.421768 7.335401 7.439401 7.857645 8.915082 4.138789 3.114801 5.540096 6.151531 3.771007 2.577578 2.533839 3.077664 4.023026 6.070626 0.000000 5.692644 9.613953 4.500870 6.362978 7.389242 8.268888 4.296305 2.908087 4.982803 2.890329 5.447961 2.189070 6.018813 6.382307 1.093431 7.274380 7.583588 6.997657 7.958352 8.406015 3.177973 2.284306 4.631929 5.169392 3.895437 3.206319 3.076717 2.515471 4.331487 6.360879 1.767574 0.000000 6.552108 10.186815 5.840599 7.887432 8.823668 9.780927 5.613524 4.161608 6.514241 3.517177 6.490175 2.177428 6.899948 7.344178 1.094061 7.995911 8.390039 8.550134 8.666589 9.861563 4.357257 3.841886 6.300672 6.631591 4.311694 3.770495 2.465642 2.521838 5.454903 7.387783 1.768617 1.763732 0.000000 2.762764 2.862426 5.866070 5.370996 4.753556 6.475560 4.767241 5.253611 5.249390 5.293992 3.426443 6.335033 2.152299 3.848929 7.720166 1.081256 3.396886 6.340266 2.151927 5.526797 5.015050 6.318096 6.307028 4.895980 4.372919 5.824588 6.527513 6.148733 6.004281 4.929177 8.100456 7.860866 8.484399 0.000000 5.621148 2.885173 4.677689 5.099470 4.957924 5.055080 4.688778 5.817051 5.532450 5.709187 3.427356 7.162466 3.855968 2.151918 8.153801 3.398781 1.082103 5.140949 2.153708 4.909520 6.364630 6.585747 6.396469 6.015407 5.150765 5.416429 7.288058 7.623948 4.556992 2.449574 7.957367 8.362588 9.134310 4.295532 0.000000 6.068761 7.677981 2.754368 2.129429 3.235247 2.152376 3.400772 4.672894 2.847813 5.766245 4.111761 7.049241 5.252446 4.112575 7.178510 6.175033 5.221386 1.077265 6.145287 3.155863 5.250823 4.548006 2.735387 3.819388 6.144416 5.582285 7.853893 7.434406 3.578478 3.575723 7.018574 6.662190 8.241044 7.106634 5.583000 0.000000 5.778294 5.917807 5.567377 3.136982 2.099521 2.153964 5.234677 6.655515 4.482315 7.656169 4.763619 9.060812 4.965413 4.657542 9.780613 5.113378 4.807650 3.141788 5.029475 1.078827 6.745422 7.122509 5.180126 4.643669 7.443588 7.812889 9.735667 9.122319 6.303349 4.894595 9.895652 9.396331 10.811066 5.654076 5.156404 4.169066 0.000000 C14H17Cl2N3O 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 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3111517 0.2310727 0.1665979 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= 558 RedAO= T EigKep= 1.02D-06 NBF= 558 NBsUse= 556 1.00D-06 EigRej= 6.66D-07 NBFU= 556 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= 572 572 572 572 572 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1703.91685296030 -1703.91685296042 -0.000000000121 -1703.91685296 2 1.698340378848e+03 -7.767184430871e+03 2.486189164975e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605344992 LenY= 6605010330 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 5.0124 247.35 0.0039 0.000 81 83 0.32285 81 84 0.26103 82 83 -0.37226 82 84 0.42870 -1703.73264896 2 Singlet-A 5.4944 225.66 0.0976 0.000 81 83 0.19439 81 84 -0.21477 82 83 0.48653 82 84 0.40214 3 Singlet-A 5.6700 218.67 0.0010 0.000 82 85 0.47421 82 86 0.50221 4 Singlet-A 5.8163 213.17 0.0052 0.000 80 83 0.67833 81 84 0.15408 5 Singlet-A 5.8512 211.89 0.0458 0.000 80 84 0.64678 81 83 -0.22427 82 84 0.12629 6 Singlet-A 5.9761 207.47 0.0288 0.000 81 83 -0.12039 81 85 0.41510 81 86 0.46406 82 85 0.14906 82 86 -0.19421 7 Singlet-A 5.9873 207.08 0.0395 0.000 81 83 -0.11278 81 85 -0.19083 81 86 -0.19015 82 85 0.46629 82 86 -0.42143 8 Singlet-A 6.1138 202.80 0.4845 0.000 79 83 -0.10715 79 84 -0.17549 80 84 0.20371 81 83 0.47181 81 84 -0.15523 81 85 0.10173 82 84 -0.28436 82 85 0.12926 82 86 -0.11938 9 Singlet-A 6.1243 202.45 0.2817 0.000 77 83 -0.10116 79 83 0.16394 80 83 -0.13192 80 84 0.11101 81 84 0.53192 82 83 0.29443 82 84 -0.11421 10 Singlet-A 6.2908 197.09 0.0124 0.000 77 83 -0.15930 79 83 0.38067 82 87 0.52908 PT50648.500S Wed Jul 14 05:05:53 2021 GINC-DUBNIO PAULAPLA 14-Jul-2021 0 Electronic spectrum hexaconazole CONF34 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1703.916853 RMSD=1.664e-10 PG=C01 [X(C14H17Cl2N3O1)] 0 0.5226139742 0.7027562987 -2.4397740111 0 -3.129773382 3.4575135735 0.3700885275 0 1.3229524559 -1.3781866489 1.6650959825 0 -0.6902428767 -2.5292823161 -0.0427043137 0 -1.8006162274 -2.1204496459 -0.7205732068 0 -2.3863504078 -3.1919996189 1.1820730658 0 1.1699277917 -0.8994484308 0.3185824139 0 2.566736399 -0.5173887684 -0.2215690756 0 0.64826697 -2.1289298413 -0.458454785 0 3.1171496882 0.8046017975 0.322995593 0 0.1236717854 0.2355975818 0.281307908 0 4.5317604493 1.1235308444 -0.1809583882 0 -0.2261496233 0.9740134019 -0.8593605635 0 -0.5952218403 0.532040977 1.4466850493 0 5.6087175072 0.1557577644 0.3180955185 0 -1.2092255441 1.9603349113 -0.8431277431 0 -1.5854753536 1.506824425 1.4992456572 0 -1.0625348279 -3.1508393218 1.0886893084 0 -1.8794592764 2.2156787834 0.3442943311 0 -2.7847981725 -2.5454126828 0.0509825847 0 2.5553225384 -0.4793631015 -1.3106177309 0 3.2209254653 -1.3474365986 0.0563965198 0 1.3285275139 -2.9618364833 -0.2810787403 0 0.6104112375 -1.9279285084 -1.5252503153 0 2.4464100149 1.6194717877 0.0327716143 0 3.1281754348 0.7876981317 1.4204481656 0 4.7906510074 2.1394380928 0.136636507 0 4.5259857008 1.1349260728 -1.2777751496 0 1.7531805166 -0.695949694 2.1968090593 0 -0.3812843872 -0.0268600991 2.346319001 0 5.6154977615 0.1116265705 1.4125477622 0 5.4497867537 -0.85973777 -0.0548685113 0 6.6029535041 0.4740083176 -0.0092881068 0 -1.4492497472 2.5083612587 -1.7437776486 0 -2.1158491808 1.7011254934 2.4222288644 0 -0.3547159592 -3.5590554979 1.7907233995 0 -3.8195936058 -2.391041487 -0.2121442971 Gaussian 16 14-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C14H17Cl2N3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/hexaconazole/water/CONF34/opt #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point hexaconazole CONF34 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 35 16 14 14 14 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 34.9688527 15.9949146 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 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 3 0 2 2 2 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 14.2400000 5.6000000 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 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 1069 A 949 A 949 1381 1069 82 82 1878.7783844090 37 37 37 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 -0.0468813008 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.368794 0.000000 4.671276 6.699836 0.000000 4.202742 6.477919 2.880028 0.000000 4.040240 5.836941 3.999882 1.363664 0.000000 6.062093 6.740031 4.157181 2.194551 2.260833 0.000000 3.254936 6.121536 1.437256 2.499424 3.375621 4.318393 0.000000 3.253863 6.971379 2.418156 3.832443 4.678951 5.801450 1.545577 0.000000 3.458303 6.794735 2.351230 1.457649 2.462886 3.609758 1.545167 2.516685 0.000000 3.791422 6.787062 3.128089 5.073929 5.816303 6.855607 2.587563 1.532046 3.913011 0.000000 2.789566 4.579687 2.440787 2.900345 3.202750 4.342812 1.544141 2.605463 2.532477 3.047362 0.000000 4.620882 8.028090 4.467992 6.374282 7.135376 8.266917 3.955238 2.560388 5.073167 1.535190 4.520328 0.000000 1.769727 4.013770 3.782254 3.627036 3.474753 5.117576 2.616570 3.229748 3.248628 3.550256 1.403124 4.808357 0.000000 4.047625 4.017636 2.715891 3.405732 3.631211 4.140850 2.537229 3.725903 3.500941 3.888273 1.400996 5.411565 2.376847 0.000000 5.811497 9.341601 4.747123 6.856859 7.820370 8.710628 4.562490 3.161964 5.516239 2.574671 5.485750 1.531495 6.008462 6.316974 0.000000 2.670216 2.720651 4.883527 4.589846 4.125235 5.659824 3.897217 4.558875 4.507809 4.627428 2.452690 5.839318 1.392671 2.767719 7.147677 0.000000 4.539432 2.732223 4.099969 4.412393 4.258051 4.777127 3.844003 4.929453 4.694774 4.898098 2.453686 6.355358 2.773928 1.390528 7.414641 2.415357 0.000000 5.460124 6.961335 3.027390 1.343498 2.209049 1.327743 3.262777 4.671557 2.522855 5.805305 3.677894 7.153907 4.637763 3.729631 7.485520 5.466035 4.704876 0.000000 3.976170 1.762414 4.991576 4.907001 4.465666 5.495616 4.359294 5.249621 5.090131 5.192080 2.817308 6.524754 2.392478 2.387293 7.766386 1.387222 1.386656 5.479143 0.000000 5.262456 6.021292 4.565238 2.096712 1.320797 1.362425 4.291930 5.729406 3.495557 6.791876 4.030666 8.188222 4.445421 4.026531 8.821495 4.856297 4.467266 2.099897 4.855272 0.000000 2.608506 7.116466 3.343874 4.042706 4.692070 6.163768 2.179469 1.089772 2.661600 2.152419 2.993046 2.784189 3.170572 4.307155 3.518424 4.510266 5.383909 5.097289 5.446951 5.885525 0.000000 4.208924 7.969776 2.488204 4.087030 5.139758 6.009251 2.115662 1.092798 2.737586 2.170971 3.485622 2.807188 4.255593 4.475301 2.833660 5.601494 5.773223 4.760874 6.228371 6.124042 1.750802 0.000000 4.328822 7.842737 2.509098 2.078307 3.269958 3.999263 2.153646 2.740808 1.089931 4.213091 3.462880 5.192394 4.271106 4.346626 5.329018 5.566315 5.624046 2.762094 6.122821 4.147665 2.954260 2.510248 0.000000 2.786497 6.825268 3.314852 2.061861 2.549044 4.231791 2.184159 2.741608 1.086226 4.143244 2.860317 5.147378 3.092654 4.041955 5.720379 4.346834 5.076123 3.335707 5.183062 3.793843 2.434561 3.106986 1.769921 0.000000 3.264175 5.880986 3.593410 5.201581 5.708920 6.915687 2.838319 2.155305 4.186303 1.094593 2.715141 2.154141 2.890517 3.526072 3.496292 3.774528 4.291775 6.015274 4.377860 6.686713 2.494327 3.066428 4.726156 4.287467 0.000000 4.658055 6.884264 2.830148 5.265310 6.110179 6.804764 2.809859 2.171333 4.264615 1.097638 3.260291 2.155768 4.060017 3.732256 2.787045 5.031093 4.768842 5.760572 5.317296 6.924473 3.064690 2.535358 4.493655 4.731903 1.755647 0.000000 5.188264 8.032742 5.170571 7.202035 7.894698 9.001473 4.730494 3.483222 5.977662 2.148749 5.042443 1.095426 5.245809 5.771272 2.153404 6.081984 6.550717 7.946900 6.673777 8.907446 3.734884 3.824758 6.179303 6.064631 2.403460 2.497839 0.000000 4.190942 8.168263 5.023510 6.493140 7.136795 8.517836 4.236763 2.772070 5.134272 2.157869 4.756038 1.096891 4.773233 5.832060 2.162841 5.810582 6.723103 7.429637 6.695436 8.292047 2.547650 3.105692 5.291560 4.977353 2.505385 3.058570 1.754894 0.000000 4.996857 6.665689 0.966055 3.787723 4.813501 4.939197 1.977203 2.557794 3.213206 2.761022 2.681832 4.084702 4.005833 2.754204 4.372658 5.007286 4.060226 3.896494 5.010535 5.349611 3.604495 2.675832 3.384450 4.083800 3.244195 2.166693 4.637883 4.807628 0.000000 4.925044 4.858039 2.279160 3.473472 3.975355 3.923502 2.698034 3.940240 3.653140 4.126040 2.141993 5.643451 3.361874 1.080500 6.326702 3.847987 2.125982 3.435838 3.358811 4.169959 4.711858 4.468063 4.294271 4.425672 4.007339 3.719819 6.026978 6.210081 2.241869 0.000000 6.413056 9.421329 4.550744 6.989601 8.033126 8.660060 4.688510 3.515813 5.761434 2.812309 5.608496 2.176626 6.326936 6.225026 1.095363 7.421768 7.335401 7.439401 7.857645 8.915082 4.138789 3.114801 5.540096 6.151531 3.771007 2.577578 2.533839 3.077664 4.023026 6.070626 0.000000 5.692644 9.613953 4.500870 6.362978 7.389242 8.268888 4.296305 2.908087 4.982803 2.890329 5.447961 2.189070 6.018813 6.382307 1.093431 7.274380 7.583588 6.997657 7.958352 8.406015 3.177973 2.284306 4.631929 5.169392 3.895437 3.206319 3.076717 2.515471 4.331487 6.360879 1.767574 0.000000 6.552108 10.186815 5.840599 7.887432 8.823668 9.780927 5.613524 4.161608 6.514241 3.517177 6.490175 2.177428 6.899948 7.344178 1.094061 7.995911 8.390039 8.550134 8.666589 9.861563 4.357257 3.841886 6.300672 6.631591 4.311694 3.770495 2.465642 2.521838 5.454903 7.387783 1.768617 1.763732 0.000000 2.762764 2.862426 5.866070 5.370996 4.753556 6.475560 4.767241 5.253611 5.249390 5.293992 3.426443 6.335033 2.152299 3.848929 7.720166 1.081256 3.396886 6.340266 2.151927 5.526797 5.015050 6.318096 6.307028 4.895980 4.372919 5.824588 6.527513 6.148733 6.004281 4.929177 8.100456 7.860866 8.484399 0.000000 5.621148 2.885173 4.677689 5.099470 4.957924 5.055080 4.688778 5.817051 5.532450 5.709187 3.427356 7.162466 3.855968 2.151918 8.153801 3.398781 1.082103 5.140949 2.153708 4.909520 6.364630 6.585747 6.396469 6.015407 5.150765 5.416429 7.288058 7.623948 4.556992 2.449574 7.957367 8.362588 9.134310 4.295532 0.000000 6.068761 7.677981 2.754368 2.129429 3.235247 2.152376 3.400772 4.672894 2.847813 5.766245 4.111761 7.049241 5.252446 4.112575 7.178510 6.175033 5.221386 1.077265 6.145287 3.155863 5.250823 4.548006 2.735387 3.819388 6.144416 5.582285 7.853893 7.434406 3.578478 3.575723 7.018574 6.662190 8.241044 7.106634 5.583000 0.000000 5.778294 5.917807 5.567377 3.136982 2.099521 2.153964 5.234677 6.655515 4.482315 7.656169 4.763619 9.060812 4.965413 4.657542 9.780613 5.113378 4.807650 3.141788 5.029475 1.078827 6.745422 7.122509 5.180126 4.643669 7.443588 7.812889 9.735667 9.122319 6.303349 4.894595 9.895652 9.396331 10.811066 5.654076 5.156404 4.169066 0.000000 C14H17Cl2N3O 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 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3111517 0.2310727 0.1665979 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= 949 RedAO= T EigKep= 1.04D-06 NBF= 949 NBsUse= 945 1.00D-06 EigRej= 9.07D-07 NBFU= 945 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= 1052 1052 1052 1052 1052 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1703.92170148920 -1703.97753557001 -0.055834080812 -1703.97745496258 0.000080607431 -1703.97788799478 -0.000433032205 -1703.97792292567 -0.000034930889 -1703.97792622071 -0.000003295036 -1703.97792679136 -0.000000570657 -1703.97792681964 -0.000000028275 -1703.97792682470 -0.000000005058 -1703.97792682480 -0.000000000104 -1703.97792682476 0.000000000042 -1703.97792682491 -0.000000000153 -1703.97792682 12 1.698078186419e+03 -7.767316749756e+03 2.486522602424e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6603716368 LenY= 6602572538 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. PT44030.800S Wed Jul 14 05:56:09 2021 GINC-DUBNIO PAULAPLA 14-Jul-2021 0 Single Point hexaconazole CONF34water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1703.9779268 RMSD=5.546e-09 Dipole=2.5227102,0.3633004,0.493503 Quadrupole=-0.0987442,-4.3165191,4.4152633,-6.8111379,3.1474709,3.7995902 PG=C01 [X(C14H17Cl2N3O1)] 0 0.5226139742 0.7027562987 -2.4397740111 0 -3.129773382 3.4575135735 0.3700885275 0 1.3229524559 -1.3781866489 1.6650959825 0 -0.6902428767 -2.5292823161 -0.0427043137 0 -1.8006162274 -2.1204496459 -0.7205732068 0 -2.3863504078 -3.1919996189 1.1820730658 0 1.1699277917 -0.8994484308 0.3185824139 0 2.566736399 -0.5173887684 -0.2215690756 0 0.64826697 -2.1289298413 -0.458454785 0 3.1171496882 0.8046017975 0.322995593 0 0.1236717854 0.2355975818 0.281307908 0 4.5317604493 1.1235308444 -0.1809583882 0 -0.2261496233 0.9740134019 -0.8593605635 0 -0.5952218403 0.532040977 1.4466850493 0 5.6087175072 0.1557577644 0.3180955185 0 -1.2092255441 1.9603349113 -0.8431277431 0 -1.5854753536 1.506824425 1.4992456572 0 -1.0625348279 -3.1508393218 1.0886893084 0 -1.8794592764 2.2156787834 0.3442943311 0 -2.7847981725 -2.5454126828 0.0509825847 0 2.5553225384 -0.4793631015 -1.3106177309 0 3.2209254653 -1.3474365986 0.0563965198 0 1.3285275139 -2.9618364833 -0.2810787403 0 0.6104112375 -1.9279285084 -1.5252503153 0 2.4464100149 1.6194717877 0.0327716143 0 3.1281754348 0.7876981317 1.4204481656 0 4.7906510074 2.1394380928 0.136636507 0 4.5259857008 1.1349260728 -1.2777751496 0 1.7531805166 -0.695949694 2.1968090593 0 -0.3812843872 -0.0268600991 2.346319001 0 5.6154977615 0.1116265705 1.4125477622 0 5.4497867537 -0.85973777 -0.0548685113 0 6.6029535041 0.4740083176 -0.0092881068 0 -1.4492497472 2.5083612587 -1.7437776486 0 -2.1158491808 1.7011254934 2.4222288644 0 -0.3547159592 -3.5590554979 1.7907233995 0 -3.8195936058 -2.391041487 -0.2121442971