Gaussian 16 GINC-DEPAZ08 PAULAPLA Optimization penconazole CONF26 water EM64L-G16RevC.01 27-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 33 33 74 74 502 (5D, 7F) 6-311+G(d,p) 93 93 C1[X(C13H15Cl2N3)] C1[X(C13H15Cl2N3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 269.06519999999983 0 1 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2589396/Gau-16960.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2589396/" chk=/home/paulapla/almacen/ADAMA/censo_results/penconazole/water/CONF26/opt-b3l #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 penconazole CONF26 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 35 35 14 14 14 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 34.9688527 34.9688527 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 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 2 2 2 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 -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 1 2 3 3 3 4 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 12 12 13 13 13 14 14 15 15 16 18 11 17 4 8 16 18 16 18 7 8 9 19 10 20 21 22 23 11 12 13 24 25 14 15 26 27 28 29 17 30 17 31 32 33 1.7376 1.7295 1.3346 1.4451 1.3312 1.3083 1.3115 1.3438 1.5338 1.5338 1.5136 1.0937 1.5256 1.0934 1.0914 1.0881 1.0885 1.3942 1.3947 1.521 1.0931 1.094 1.3873 1.3839 1.0821 1.0915 1.0915 1.0904 1.3831 1.0809 1.3831 1.0807 1.0786 1.0786 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 4 4 8 3 16 7 7 7 8 8 9 6 6 6 10 10 20 3 3 3 6 6 22 6 6 11 7 7 7 13 13 24 1 1 9 9 9 15 10 10 10 27 27 28 11 11 17 12 12 17 3 3 5 2 2 14 4 4 5 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 16 16 18 18 8 9 19 9 19 19 10 20 21 20 21 21 6 22 23 22 23 23 11 12 12 13 24 25 24 25 25 9 14 14 15 26 26 27 28 29 28 29 29 17 30 30 17 31 31 5 32 32 14 15 15 5 33 33 121.5579 109.6313 127.851 102.2327 101.7103 112.0463 114.1819 106.4362 111.9591 106.1936 105.2922 113.4304 108.1507 110.8056 108.6144 109.1747 106.3972 111.1418 107.5276 108.3454 112.1486 110.274 107.2323 125.9748 117.9244 116.0831 111.7503 110.5281 109.4148 109.0612 109.6251 106.3108 121.4735 115.9632 122.5541 123.0051 118.5837 118.4112 111.2654 111.266 111.4451 107.5283 107.5232 107.6133 118.8925 120.3465 120.7606 118.5965 120.2729 121.1303 110.755 122.8821 126.343 119.2008 119.9342 120.8644 115.6482 121.3361 123.0125 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 16 4 4 4 16 16 16 4 4 8 8 3 3 18 18 16 16 8 8 8 9 9 9 19 19 19 7 7 7 9 9 9 19 19 19 7 7 8 8 19 19 6 6 6 20 20 20 21 21 21 6 6 12 12 6 6 11 11 7 7 7 24 24 24 25 25 25 1 1 9 9 9 9 26 26 11 11 30 30 12 12 31 31 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 4 4 8 8 8 8 8 8 16 16 16 16 18 18 16 16 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 6 22 23 6 22 23 5 32 5 32 5 33 3 32 4 33 10 20 21 10 20 21 10 20 21 3 22 23 3 22 23 3 22 23 11 12 11 12 11 12 13 24 25 13 24 25 13 24 25 1 14 1 14 15 26 15 26 27 28 29 27 28 29 27 28 29 17 30 17 30 17 31 17 31 2 15 2 15 2 14 2 14 -170.8512 -1.2334 69.1667 -167.7381 -52.1414 -98.4198 24.6754 140.2721 1.6276 -179.906 170.4133 -11.1203 0.4943 -178.8808 -1.2109 -179.612 0.4315 179.795 67.8662 -171.5918 -55.3367 -163.5179 -42.9759 73.2792 -47.8028 72.7393 -171.0057 175.3575 54.9576 -64.4707 45.5805 -74.8194 165.7523 -68.8263 170.7738 51.3455 -63.1821 118.4131 65.4779 -112.9269 -179.5624 2.0328 176.1253 -62.2171 54.5228 55.8458 177.5034 -65.7567 -59.7804 61.8771 178.6171 -0.3471 -179.1972 178.0836 -0.7665 179.2199 -0.8904 0.6572 -179.4531 60.068 -59.8175 -179.9322 -62.4319 177.6826 57.5679 -178.451 61.6635 -58.4512 -178.5078 1.257 0.4013 -179.8338 -0.1819 179.983 179.9282 0.0931 179.8506 0.1196 0.0868 -179.6443 -179.9545 -0.2254 -0.1209 179.6081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 520 A 502 A 802 520 1574.3444067722 33 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= 502 RedAO= T EigKep= 2.18D-06 NBF= 502 NBsUse= 499 1.00D-06 EigRej= 9.12D-07 NBFU= 499 Berny optimization. local minimum Step number 27 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00137 0.00280 0.00292 0.00453 0.00478 0.01116 0.01491 0.01787 0.02006 0.02230 0.02256 0.02281 0.02305 0.02308 0.02312 0.02665 0.02689 0.03469 0.03628 0.03735 0.04135 0.04540 0.04864 0.04920 0.04954 0.05276 0.05541 0.05583 0.05615 0.05925 0.06498 0.08300 0.08480 0.09270 0.12127 0.12350 0.12762 0.15669 0.15852 0.15973 0.15987 0.16005 0.16017 0.16046 0.16074 0.17245 0.17737 0.21565 0.22016 0.22329 0.22843 0.23082 0.24075 0.24682 0.24871 0.24999 0.25679 0.28028 0.28103 0.29243 0.29644 0.30260 0.31348 0.31725 0.32446 0.34355 0.34367 0.34420 0.34508 0.34568 0.34644 0.34689 0.34827 0.34968 0.35407 0.35752 0.35874 0.35914 0.36181 0.36285 0.38952 0.40483 0.43067 0.45403 0.47870 0.48235 0.49678 0.50674 0.52793 0.55973 0.57487 0.60325 0.66134 -4.30431512e-10 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 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 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 3.34445 3.33271 2.57211 2.75898 2.53692 2.49910 2.51089 2.57252 2.92087 2.91772 2.87455 2.06542 2.89758 2.06878 2.06557 2.05780 2.05820 2.64800 2.65037 2.89084 2.07000 2.07138 2.63225 2.62768 2.04801 2.06911 2.06936 2.06728 2.62298 2.04339 2.62363 2.04503 2.03797 2.03871 2.12527 1.91002 2.23259 1.79195 1.78925 1.93794 2.01322 1.86387 1.94286 1.85407 1.84026 1.96920 1.89782 1.92621 1.90126 1.90710 1.85881 1.94893 1.86686 1.88408 1.94769 1.92404 1.88959 2.19665 2.06065 2.02473 1.95782 1.91801 1.90309 1.90940 1.91458 1.85828 2.12192 2.01868 2.14253 2.14653 2.06684 2.06979 1.93792 1.93745 1.94350 1.87925 1.88142 1.88164 2.06870 2.10392 2.11055 2.06608 2.10645 2.11065 1.92884 2.14193 2.21237 2.07565 2.08976 2.11777 2.00439 2.12506 2.15371 -2.99016 -0.02182 1.30169 -2.84595 -0.81592 -1.63234 0.50320 2.53323 0.02560 -3.12571 2.98032 -0.17099 0.01165 -3.12220 -0.01708 3.13471 0.00295 3.13667 1.39678 -2.77515 -0.74224 -2.65552 -0.54427 1.48864 -0.61723 1.49403 -2.75625 -3.07571 1.11899 -0.98142 0.93897 -1.14952 3.03326 -1.05562 3.13907 1.03866 -1.03808 2.15740 1.19034 -1.89737 -3.08967 0.10581 -3.12505 -0.99688 1.03382 1.04884 -3.10617 -1.07547 -0.97536 1.15281 -3.09968 0.03351 -3.09661 3.12220 -0.00792 3.10060 -0.03537 0.00759 -3.12837 1.05817 -1.03172 -3.12835 -1.07490 3.11840 1.02177 -3.10729 1.08601 -1.01062 -3.12636 0.01040 0.00440 3.14115 -0.00372 -3.14085 3.13223 -0.00489 3.13923 -0.00006 0.00250 -3.13679 -3.13954 -0.00027 -0.00243 3.13685 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00003 -0.00009 -0.00011 -0.00010 -0.00005 -0.00007 -0.00006 0.00000 0.00001 -0.00004 -0.00003 0.00005 0.00001 0.00002 0.00002 -0.00004 -0.00000 -0.00012 -0.00012 -0.00012 -0.00013 -0.00013 -0.00013 -0.00013 -0.00013 -0.00013 -0.00001 0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00012 -0.00013 -0.00012 -0.00012 -0.00013 -0.00012 -0.00012 -0.00013 -0.00011 -0.00001 0.00001 -0.00002 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00005 -0.00004 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 -0.00004 -0.00005 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00001 3.34445 3.33271 2.57211 2.75898 2.53692 2.49909 2.51088 2.57252 2.92086 2.91773 2.87455 2.06542 2.89758 2.06878 2.06557 2.05780 2.05820 2.64800 2.65037 2.89084 2.07000 2.07138 2.63225 2.62768 2.04801 2.06911 2.06936 2.06728 2.62298 2.04339 2.62363 2.04503 2.03797 2.03871 2.12526 1.91002 2.23259 1.79195 1.78924 1.93794 2.01322 1.86387 1.94285 1.85407 1.84026 1.96922 1.89781 1.92621 1.90125 1.90709 1.85881 1.94893 1.86686 1.88410 1.94768 1.92404 1.88959 2.19665 2.06065 2.02473 1.95781 1.91802 1.90309 1.90939 1.91458 1.85828 2.12193 2.01868 2.14253 2.14654 2.06684 2.06979 1.93792 1.93745 1.94350 1.87924 1.88142 1.88164 2.06870 2.10392 2.11055 2.06608 2.10645 2.11065 1.92884 2.14192 2.21237 2.07566 2.08976 2.11777 2.00439 2.12506 2.15371 -2.99015 -0.02185 1.30160 -2.84606 -0.81603 -1.63239 0.50313 2.53317 0.02560 -3.12570 2.98028 -0.17102 0.01170 -3.12220 -0.01705 3.13473 0.00291 3.13667 1.39666 -2.77527 -0.74236 -2.65565 -0.54440 1.48851 -0.61736 1.49390 -2.75638 -3.07572 1.11900 -0.98142 0.93896 -1.14951 3.03326 -1.05563 3.13909 1.03867 -1.03810 2.15739 1.19032 -1.89737 -3.08969 0.10580 -3.12517 -0.99701 1.03370 1.04872 -3.10631 -1.07559 -0.97548 1.15268 -3.09979 0.03351 -3.09660 3.12218 -0.00793 3.10060 -0.03537 0.00761 -3.12836 1.05812 -1.03176 -3.12839 -1.07495 3.11835 1.02172 -3.10733 1.08597 -1.01066 -3.12635 0.01040 0.00439 3.14114 -0.00373 -3.14085 3.13222 -0.00489 3.13923 -0.00005 0.00250 -3.13678 -3.13954 -0.00027 -0.00243 3.13684 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.000594 0.000111 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.826215e-10 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 1 2 3 3 3 4 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 12 12 13 13 13 14 14 15 15 16 18 11 17 4 8 16 18 16 18 7 8 9 19 10 20 21 22 23 11 12 13 24 25 14 15 26 27 28 29 17 30 17 31 32 33 1.7698 1.7636 1.3611 1.46 1.3425 1.3225 1.3287 1.3613 1.5457 1.544 1.5211 1.093 1.5333 1.0948 1.0931 1.0889 1.0892 1.4013 1.4025 1.5298 1.0954 1.0961 1.3929 1.3905 1.0838 1.0949 1.0951 1.094 1.388 1.0813 1.3884 1.0822 1.0784 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 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 4 4 8 3 16 7 7 7 8 8 9 6 6 6 10 10 20 3 3 3 6 6 22 6 6 11 7 7 7 13 13 24 1 1 9 9 9 15 10 10 10 27 27 28 11 11 17 12 12 17 3 3 5 2 2 14 4 4 5 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 16 16 18 18 8 9 19 9 19 19 10 20 21 20 21 21 6 22 23 22 23 23 11 12 12 13 24 25 24 25 25 9 14 14 15 26 26 27 28 29 28 29 29 17 30 30 17 31 31 5 32 32 14 15 15 5 33 33 121.7689 109.4362 127.9179 102.6714 102.5162 111.0355 115.3493 106.7919 111.3176 106.2303 105.4389 112.8271 108.7369 110.3636 108.934 109.2686 106.5017 111.6657 106.9632 107.9501 111.5945 110.2391 108.2655 125.8587 118.0666 116.0086 112.1748 109.8938 109.0388 109.4005 109.6975 106.4717 121.5771 115.6621 122.7578 122.9874 118.4214 118.5905 111.0345 111.0076 111.3544 107.6729 107.7976 107.8101 118.5279 120.5459 120.9257 118.3776 120.6908 120.9311 110.5142 122.7235 126.7596 118.9263 119.7344 121.3392 114.8429 121.7569 123.3987 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 16 4 4 4 16 16 16 4 4 8 8 3 3 18 18 16 16 8 8 8 9 9 9 19 19 19 7 7 7 9 9 9 19 19 19 7 7 8 8 19 19 6 6 6 20 20 20 21 21 21 6 6 12 12 6 6 11 11 7 7 7 24 24 24 25 25 25 1 1 9 9 9 9 26 26 11 11 30 30 12 12 31 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 4 4 8 8 8 8 8 8 16 16 16 16 18 18 16 16 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 18 18 6 22 23 6 22 23 5 32 5 32 5 33 3 32 4 33 10 20 21 10 20 21 10 20 21 3 22 23 3 22 23 3 22 23 11 12 11 12 11 12 13 24 25 13 24 25 13 24 25 1 14 1 14 15 26 15 26 27 28 29 27 28 29 27 28 29 17 30 17 30 17 31 17 31 2 15 2 15 2 14 2 -171.3233 -1.2504 74.5816 -163.061 -46.749 -93.526 28.8315 145.1434 1.4666 -179.0898 170.7596 -9.7968 0.6677 -178.8892 -0.9785 179.6058 0.1693 179.718 80.0297 -159.0043 -42.5275 -152.1502 -31.1842 85.2927 -35.3645 85.6015 -157.9216 -176.225 64.1136 -56.2311 53.7988 -65.8626 173.7927 -60.4828 179.8557 59.5111 -59.4774 123.6099 68.2016 -108.711 -177.0248 6.0625 -179.0519 -57.117 59.2336 60.0944 -177.9707 -61.6201 -55.884 66.051 -177.5985 1.9202 -177.4227 178.889 -0.4539 177.6511 -2.0264 0.435 -179.2425 60.6286 -59.113 -179.241 -61.5873 178.671 58.543 -178.0344 62.2239 -57.9041 -179.127 0.5958 0.2519 179.9748 -0.2132 -179.9574 179.4638 -0.2804 179.8649 -0.0033 0.1431 -179.7251 -179.8826 -0.0155 -0.1391 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0388839790 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 0 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.329569 0.000000 3.943314 6.405038 0.000000 5.137118 6.728564 1.334644 0.000000 4.977933 5.940553 2.174715 2.244800 0.000000 3.200869 6.046252 2.457603 3.074979 4.323750 0.000000 3.356167 6.860053 3.818148 4.511536 5.775638 1.533789 0.000000 3.355460 6.784992 1.445105 2.426606 3.572455 1.533813 2.543851 0.000000 2.737241 4.535476 2.829959 3.441958 4.018795 1.513644 2.558447 2.525873 0.000000 4.721514 8.296820 4.474237 4.961766 6.599645 2.557504 1.525594 3.139811 3.897837 0.000000 1.737592 3.976874 3.481120 4.365899 4.297327 2.591151 3.251655 3.226477 1.394161 4.735987 0.000000 3.996342 3.978043 3.431533 3.554020 4.141884 2.492692 3.595781 3.523838 1.394688 4.758627 2.366149 0.000000 5.456200 9.208890 5.926078 6.478280 8.042602 3.902354 2.521987 4.537721 5.056957 1.520956 5.696194 5.936229 0.000000 2.656013 2.690397 4.466664 5.201703 4.698168 3.861606 4.544948 4.500198 2.439198 6.044818 1.387281 2.755167 6.945578 0.000000 4.498344 2.700309 4.426430 4.528615 4.553399 3.795271 4.801499 4.720554 2.441930 6.062239 2.763044 1.383895 7.146612 2.405948 0.000000 3.828224 5.906705 1.331153 2.178764 1.311515 3.393613 4.724611 2.494202 3.241668 5.595706 3.425644 3.785709 6.977204 4.112765 4.421466 0.000000 3.952249 1.729537 4.855618 5.258199 4.809240 4.316928 5.173732 5.105484 2.805969 6.597790 2.385698 2.379172 7.574779 1.383072 1.383109 4.554487 0.000000 5.586557 6.428938 2.057375 1.308275 1.343751 4.083378 5.585338 3.444998 4.039461 6.196245 4.723329 3.944775 7.701529 5.267083 4.568503 2.059398 5.187670 0.000000 4.262531 6.369639 2.732563 2.849420 4.516704 1.093670 2.120823 2.117627 2.088167 2.662537 3.411200 2.461961 4.077792 4.523143 3.845731 3.835586 4.678897 3.953245 0.000000 3.687114 6.519685 4.586739 5.169324 6.378746 2.143104 1.093400 3.467881 2.666291 2.141928 3.319998 3.458864 2.714887 4.420647 4.528709 5.413832 4.915430 6.173378 2.510438 0.000000 2.710300 6.986210 4.088250 5.027351 5.978045 2.175540 1.091438 2.765521 2.931930 2.147666 3.161505 4.184703 2.753829 4.467173 5.253625 4.795189 5.352320 6.011701 3.038493 1.749437 0.000000 2.733605 6.932124 2.054117 3.283816 3.891490 2.189737 2.782190 1.088097 2.923325 3.489053 3.159232 4.139048 4.675887 4.443825 5.197068 2.627820 5.306371 4.097805 3.044096 3.743330 2.557898 0.000000 4.292323 7.810508 2.064803 2.664557 4.206074 2.166685 2.827757 1.088522 3.453641 2.850951 4.269322 4.331097 4.262366 5.564111 5.610932 3.259794 6.118542 3.845234 2.390952 3.835101 3.148912 1.752311 0.000000 4.865758 8.808574 4.179753 4.716399 6.354097 2.833698 2.166096 2.837835 4.297875 1.093133 5.081887 5.250407 2.143406 6.450416 6.585020 5.322635 7.085242 5.967682 3.007684 3.056061 2.501387 3.099193 2.259557 0.000000 5.449010 8.403935 4.605615 4.796083 6.667238 2.757762 2.152614 3.472334 4.075699 1.093972 5.147191 4.640609 2.151223 6.383364 5.974756 5.826869 6.720201 6.059810 2.406524 2.503999 3.050597 4.092770 3.092312 1.750263 0.000000 4.868329 4.824055 3.573600 3.339407 4.402210 2.649762 3.761965 3.684986 2.135477 4.634155 3.350832 1.082114 5.869537 3.837209 2.123952 4.183793 3.354074 3.864460 2.149582 3.637549 4.563338 4.511976 4.269197 5.133708 4.273554 0.000000 5.128056 9.342556 6.149474 6.890483 8.236723 4.238575 2.786622 4.710777 5.298359 2.170007 5.688750 6.349749 1.091512 6.936856 7.497009 7.073131 7.738340 8.061045 4.659062 3.068214 2.570676 4.592632 4.522636 2.509919 3.067541 6.449079 0.000000 5.700064 8.974806 6.457152 6.953611 8.492692 4.197544 2.784666 5.128358 5.131234 2.169999 5.761205 5.864929 1.091490 6.888780 6.977342 7.472687 7.418114 8.139184 4.301307 2.525705 3.119363 5.326183 4.998570 3.061467 2.513820 5.794381 1.760789 0.000000 6.459230 10.218123 6.560051 7.002199 8.716763 4.719193 3.476967 5.201362 5.983419 2.171428 6.706471 6.798522 1.090439 7.977948 8.055977 7.689707 8.567530 8.274185 4.745670 3.723617 3.755318 5.392828 4.722532 2.481101 2.495620 6.611832 1.759884 1.760880 0.000000 2.766773 2.839752 5.219463 6.067117 5.300929 4.735634 5.270972 5.234761 3.412481 6.787439 2.146665 3.836059 7.577319 1.080924 3.387660 4.692150 2.147212 6.051537 5.496853 5.160315 5.000004 4.984106 6.309462 7.153713 7.236849 4.918116 7.432648 7.527970 8.634025 0.000000 5.578957 2.862957 5.154292 5.009899 5.068690 4.635065 5.657913 5.565745 3.413228 6.810529 3.843690 2.142688 7.899142 3.389916 1.080738 5.165620 2.150940 4.934319 4.480253 5.321275 6.211277 6.143015 6.378303 7.364249 6.581097 2.443651 8.341744 7.668026 8.757593 4.287583 0.000000 3.212246 5.852969 2.119949 3.204925 2.135394 3.713049 4.830913 2.820190 3.447316 5.820367 3.210081 4.226731 7.076142 3.852345 4.746027 1.078553 4.570963 3.117008 4.395594 5.522000 4.659959 2.522274 3.673527 5.539659 6.231078 4.821887 7.009084 7.581656 7.850991 4.211511 5.604099 0.000000 6.609399 6.845887 3.095824 2.083931 2.132707 4.955256 6.461674 4.430152 4.875871 6.993045 5.624099 4.529194 8.509424 6.041880 5.019036 3.101588 5.758856 1.078627 4.651998 6.985151 6.975855 5.147897 4.723272 6.789285 6.725981 4.285832 8.949781 8.910514 9.028428 6.847295 5.166890 4.130363 0.000000 C13H15Cl2N3 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 0 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4141975 0.2540318 0.1989058 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.387111 0.000000 4.236352 6.515075 0.000000 5.494357 7.095730 1.361103 0.000000 5.479323 6.119324 2.194974 2.261598 0.000000 3.231125 6.095704 2.485951 3.171610 4.357687 0.000000 3.313591 6.961736 3.845359 4.546950 5.843698 1.545658 0.000000 3.445003 6.797199 1.459991 2.465091 3.608801 1.543991 2.546804 0.000000 2.773624 4.577903 2.919998 3.691644 4.138583 1.521148 2.591562 2.530896 0.000000 4.783629 8.323772 4.517462 4.894943 6.625383 2.564971 1.533335 3.260422 3.887995 0.000000 1.769805 4.013087 3.664888 4.696895 4.613424 2.602821 3.263743 3.251849 1.401263 4.755319 0.000000 4.040276 4.017268 3.423503 3.767033 4.078216 2.507686 3.671230 3.501841 1.402515 4.727296 2.377850 0.000000 5.453200 9.322677 5.945111 6.398852 8.080800 3.926580 2.542035 4.594207 5.092699 1.529764 5.731283 5.998429 0.000000 2.684704 2.721194 4.631741 5.565819 5.019481 3.880174 4.583160 4.511649 2.452763 6.063360 1.392927 2.771421 7.002923 0.000000 4.543133 2.732515 4.439219 4.791715 4.523444 3.815459 4.886303 4.697514 2.454418 6.039976 2.775620 1.390509 7.226016 2.420481 0.000000 4.243163 5.888637 1.342481 2.207016 1.328703 3.393915 4.782218 2.518493 3.257027 5.685260 3.608330 3.618145 7.066112 4.246869 4.255380 0.000000 3.985907 1.763593 4.940761 5.586931 4.964000 4.332401 5.237221 5.090606 2.814342 6.591867 2.390314 2.386663 7.646468 1.388024 1.388364 4.521377 0.000000 6.060867 6.837260 2.095523 1.322465 1.361319 4.172075 5.650555 3.496809 4.286945 6.149687 5.119181 4.101189 7.658735 5.709466 4.800092 2.098244 5.552004 0.000000 4.292432 6.425411 2.691493 2.875186 4.429484 1.092974 2.135358 2.126460 2.096110 2.591059 3.423718 2.481771 4.071414 4.545374 3.872191 3.737459 4.700117 3.933914 0.000000 3.407409 6.563847 4.623436 5.296998 6.444402 2.162089 1.094750 3.457057 2.649774 2.153822 3.183412 3.573935 2.774389 4.330554 4.630098 5.425166 4.923053 6.307070 2.626977 0.000000 2.778034 7.243138 4.075383 5.001619 6.086676 2.181659 1.093055 2.664918 3.057936 2.156861 3.315579 4.341988 2.745862 4.661307 5.451750 4.888573 5.560444 6.067007 3.026185 1.753007 0.000000 2.770881 6.802889 2.060355 3.309302 3.928593 2.192548 2.842327 1.088940 2.845802 3.765414 3.079475 4.027577 4.875732 4.328793 5.058777 2.654770 5.160601 4.142460 3.052069 3.702618 2.534445 0.000000 4.293101 7.852622 2.073153 2.661023 4.238510 2.175696 2.759551 1.089153 3.471475 2.941549 4.271683 4.366327 4.234930 5.569606 5.642719 3.296055 6.131195 3.867776 2.452257 3.809063 2.875415 1.765076 0.000000 5.096227 8.841046 4.156063 4.463722 6.317905 2.788494 2.166582 2.946320 4.278276 1.095397 5.169248 5.142751 2.157152 6.527557 6.504957 5.407769 7.080916 5.769621 2.786968 3.062451 2.530034 3.485666 2.293071 0.000000 5.445871 8.292062 4.730999 4.844203 6.700895 2.792084 2.156187 3.703993 4.004373 1.096126 5.078688 4.531185 2.161487 6.287866 5.845510 5.926606 6.592806 6.070460 2.391146 2.484152 3.056866 4.419534 3.425222 1.755643 0.000000 4.911557 4.865460 3.477975 3.434277 4.171771 2.662918 3.848094 3.649639 2.142073 4.583337 3.363030 1.083762 5.934096 3.855117 2.133161 3.912820 3.364849 3.844669 2.171109 3.835614 4.691708 4.411746 4.316011 4.941750 4.169843 0.000000 5.189282 9.579113 6.100749 6.726909 8.263453 4.243312 2.809739 4.669503 5.380526 2.177484 5.803347 6.463532 1.094923 7.099101 7.656648 7.147342 7.913723 7.970190 4.619834 3.151710 2.565700 4.715596 4.306963 2.517088 3.077618 6.538806 0.000000 5.529080 9.067672 6.510269 6.990291 8.563630 4.244819 2.797545 5.184683 5.161599 2.177246 5.717870 5.984111 1.095056 6.873192 7.099334 7.550901 7.473761 8.195301 4.392143 2.581994 3.083703 5.445692 5.008519 3.074257 2.525679 5.973638 1.768049 0.000000 6.508432 10.281680 6.586374 6.875404 8.730623 4.738733 3.497380 5.303951 5.996235 2.180754 6.740817 6.802785 1.093959 8.019860 8.071709 7.790505 8.595238 8.173638 4.703796 3.773053 3.760277 5.677038 4.770208 2.501999 2.502905 6.601460 1.768568 1.768815 0.000000 2.789135 2.863793 5.418712 6.453162 5.714696 4.754671 5.297997 5.255575 3.427013 6.819573 2.154174 3.852713 7.632130 1.081315 3.401922 4.907295 2.153728 6.547863 5.518531 5.022870 5.192762 4.880843 6.307282 7.281236 7.147126 4.936409 7.606674 7.471880 8.686972 0.000000 5.625132 2.883108 5.125230 5.235507 4.925074 4.661486 5.759766 5.537946 3.429942 6.783276 3.857779 2.154237 7.993555 3.402718 1.082183 4.921011 2.154815 5.089894 4.516323 5.477542 6.416409 6.000110 6.422347 7.245888 6.446506 2.461585 8.513702 7.839001 8.772442 4.298981 0.000000 3.605444 5.576700 2.128524 3.233596 2.154902 3.668562 4.890938 2.838626 3.319574 5.982110 3.232295 3.898704 7.243196 3.770668 4.365513 1.078446 4.291726 3.155629 4.265142 5.466935 4.799011 2.558366 3.725522 5.778001 6.362193 4.443027 7.195648 7.675132 8.060774 4.236764 5.152851 0.000000 7.106761 7.408175 3.135579 2.101100 2.152660 5.061644 6.527199 4.484183 5.172972 6.897747 6.071408 4.778408 8.419595 6.573617 5.378597 3.140374 6.248004 1.078838 4.657012 7.153186 7.025008 5.191434 4.742019 6.500337 6.693114 4.356200 8.807240 8.955522 8.851544 7.435542 5.470466 4.169287 0.000000 C13H15Cl2N3 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 0 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3911580 0.2510802 0.1892578 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= 516 516 516 516 516 MxSgAt= 33 MxSgA2= 33. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 520 A 502 A 502 802 520 74 74 1553.9129424389 33 33 33 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 -0.0379379371 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 520 A 502 A 502 802 520 74 74 1554.9894306255 33 33 33 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 -0.0382808505 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 520 A 502 A 502 802 520 74 74 1551.8779530836 33 33 33 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 -0.0380423503 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 520 A 502 A 502 802 520 74 74 1552.9943156703 33 33 33 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 -0.0381318785 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 520 A 502 A 502 802 520 74 74 1551.9193022560 33 33 33 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 -0.0380508450 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 520 A 502 A 502 802 520 74 74 1552.4043538920 33 33 33 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 -0.0380713395 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 520 A 502 A 502 802 520 74 74 1552.4977313728 33 33 33 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 -0.0380967894 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 520 A 502 A 502 802 520 74 74 1552.4517696588 33 33 33 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 -0.0381238505 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 520 A 502 A 502 802 520 74 74 1552.1591481636 33 33 33 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 -0.0381263060 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 520 A 502 A 502 802 520 74 74 1552.4607393024 33 33 33 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 -0.0381288100 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 520 A 502 A 502 802 520 74 74 1551.0612809221 33 33 33 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 -0.0381355292 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 520 A 502 A 502 802 520 74 74 1551.9164026620 33 33 33 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 -0.0381289242 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 520 A 502 A 502 802 520 74 74 1552.4033301122 33 33 33 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 -0.0381057699 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 520 A 502 A 502 802 520 74 74 1551.9192947979 33 33 33 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 -0.0381132080 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 520 A 502 A 502 802 520 74 74 1552.1413186485 33 33 33 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 -0.0380977124 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 520 A 502 A 502 802 520 74 74 1550.2690459021 33 33 33 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 -0.0380142409 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 520 A 502 A 502 802 520 74 74 1551.3348592186 33 33 33 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 -0.0380768356 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 520 A 502 A 502 802 520 74 74 1551.8347673668 33 33 33 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 -0.0380857644 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 520 A 502 A 502 802 520 74 74 1551.2303986013 33 33 33 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 -0.0380535987 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 520 A 502 A 502 802 520 74 74 1551.7137435275 33 33 33 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 -0.0380852569 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 520 A 502 A 502 802 520 74 74 1551.7510328961 33 33 33 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 -0.0380988026 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 520 A 502 A 502 802 520 74 74 1551.7551051887 33 33 33 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 -0.0380922191 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 520 A 502 A 502 802 520 74 74 1551.8417531925 33 33 33 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 -0.0381032955 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 520 A 502 A 502 802 520 74 74 1551.8975245902 33 33 33 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 -0.0381062662 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 520 A 502 A 502 802 520 74 74 1551.8798423938 33 33 33 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 -0.0381047713 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 520 A 502 A 502 802 520 74 74 1551.8857890479 33 33 33 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 -0.0381055498 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= 502 RedAO= T EigKep= 1.12D-06 NBF= 502 NBsUse= 500 1.00D-06 EigRej= 7.76D-07 NBFU= 500 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= 516 516 516 516 516 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1588.85821228644 -1589.05524479556 -0.197032509123 -1589.31752009684 -0.262275301277 -1589.32721213912 -0.009692042277 -1589.33714470508 -0.009932565962 -1589.33741656451 -0.000271859426 -1589.33745281309 -0.000036248578 -1589.33745556475 -0.000002751662 -1589.33745577962 -0.000000214877 -1589.33745579892 -0.000000019299 -1589.33745580154 -0.000000002620 -1589.33745580189 -0.000000000352 -1589.33745580178 0.000000000112 -1589.33745580182 -0.000000000041 -1589.33745580177 0.000000000050 -1589.33745580 15 1.584781295736e+03 -6.889350303897e+03 2.140921413532e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830600328 LenY= 2830329408 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. -1.64599522e+00 -1.04713310e+00 -1.91020137e-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 17 17 7 7 7 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 -0.005325640 0.003307117 -0.013387867 0.015149390 0.000937090 0.000324139 -0.005503070 0.007088579 -0.008925541 -0.009609717 -0.000867662 0.015590299 0.012236711 -0.009179858 -0.002565977 -0.000542191 0.000901424 0.003722776 -0.000054835 0.002182409 -0.001096444 -0.007595626 0.003372858 -0.004437996 -0.001957406 0.000695624 0.001754491 -0.001952297 -0.001343736 0.000640534 0.003015105 -0.000992837 0.004552578 -0.001316542 -0.000928874 0.004713656 -0.002257911 0.002552893 -0.000091672 0.002899057 0.001220205 -0.003829706 0.001256239 -0.001149630 0.004901932 0.001868786 0.006352302 -0.015992086 -0.007522512 -0.000517211 -0.000492227 0.005525461 -0.013603657 0.012515181 -0.000013649 -0.000329520 -0.000240570 0.000893280 0.000782946 0.000764790 0.000074361 -0.000145237 -0.000886186 0.000955875 -0.000055681 -0.000402841 -0.000279341 -0.000466281 0.000849139 -0.000070461 -0.001069065 -0.000943546 0.000319781 -0.000486029 0.001645622 -0.000766000 -0.000338969 0.000727679 0.000264973 0.000381262 -0.002365532 0.001313745 0.001593788 0.001262498 -0.002369487 -0.000118785 0.000793527 0.000293165 0.000025718 -0.000489792 0.001156971 -0.000090180 0.000687204 -0.000273307 0.000644721 0.000195491 0.000187095 -0.000355725 0.000506444 0.015992086 0.004702388 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1589.34093282073 -1589.34093332850 -0.000000507770 -1589.34093333212 -0.000000003623 -1589.34093333325 -0.000000001129 -1589.34093333337 -0.000000000121 -1589.34093333349 -0.000000000120 -1589.34093333365 -0.000000000158 -1589.34093333366 -0.000000000011 -1589.34093333 8 1.584196433346e+03 -6.843761944041e+03 2.118371418554e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830600328 LenY= 2830329408 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) PT156013.400S Tue Jul 27 23:09:47 2021 -1.40201451e+00 -1.12294087e+00 -1.76949797e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1589.3409333 4.176E-9 2.185E-6 -0.1114469,-9.2536331,9.36508,-0.1847539,2.0047867,0.1993636 C01 [X(C13H15Cl2N3)] -1.2972866 1.2547716 -0.0234077 0.000000614 -0.000003737 -0.000000423 0.000000019 -0.000002343 -0.000001219 -0.000003192 0.000000682 -0.000001478 0.000003099 0.000000824 0.000007212 -0.000000401 0.000003590 0.000004620 0.000001861 0.000003607 0.000001878 -0.000000059 -0.000001382 -0.000001292 -0.000001149 -0.000004877 0.000000292 -0.000001877 -0.000000573 -0.000000782 0.000002690 0.000001208 -0.000001523 -0.000001609 -0.000000406 -0.000003397 0.000000739 -0.000000236 -0.000000035 0.000001416 0.000001874 -0.000002369 0.000000944 -0.000002639 -0.000000778 -0.000000472 -0.000000083 0.000000766 -0.000000683 -0.000005297 0.000005168 0.000002257 -0.000001157 -0.000001514 -0.000006847 0.000000919 -0.000000530 0.000000117 0.000001695 0.000000548 0.000001067 0.000001938 -0.000001776 0.000000054 -0.000001230 -0.000000881 0.000000743 -0.000000757 0.000000988 -0.000000248 0.000000919 0.000001572 -0.000000815 0.000001741 -0.000000202 0.000000742 0.000002574 -0.000001222 -0.000000074 0.000001272 0.000000252 0.000001431 0.000001354 -0.000002403 0.000001640 0.000002243 -0.000003333 0.000001118 0.000002592 -0.000002408 0.000000291 -0.000003713 -0.000001750 0.000000277 0.000000485 -0.000000268 -0.000001848 -0.000002054 0.000001444 -0.000001848 0.000000967 0.000004842 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-DEPAZ08 PAULAPLA Optimization penconazole CONF26 water EM64L-G16RevC.01 93 C1[X(C13H15Cl2N3)] 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 0 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization penconazole CONF26 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 35 35 14 14 14 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 34.9688527 34.9688527 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 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 2 2 2 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 14.2400000 14.2400000 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 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/penconazole/water/CONF26/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 1 2 3 3 3 4 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 12 12 13 13 13 14 14 15 15 16 18 11 17 4 8 16 18 16 18 7 8 9 19 10 20 21 22 23 11 12 13 24 25 14 15 26 27 28 29 17 30 17 31 32 33 1.7698 1.7636 1.3611 1.46 1.3425 1.3225 1.3287 1.3613 1.5457 1.544 1.5211 1.093 1.5333 1.0948 1.0931 1.0889 1.0892 1.4013 1.4025 1.5298 1.0954 1.0961 1.3929 1.3905 1.0838 1.0949 1.0951 1.094 1.388 1.0813 1.3884 1.0822 1.0784 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 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 4 4 8 3 16 7 7 7 8 8 9 6 6 6 10 10 20 3 3 3 6 6 22 6 6 11 7 7 7 13 13 24 1 1 9 9 9 15 10 10 10 27 27 28 11 11 17 12 12 17 3 3 5 2 2 14 4 4 5 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 16 16 18 18 8 9 19 9 19 19 10 20 21 20 21 21 6 22 23 22 23 23 11 12 12 13 24 25 24 25 25 9 14 14 15 26 26 27 28 29 28 29 29 17 30 30 17 31 31 5 32 32 14 15 15 5 33 33 121.7689 109.4362 127.9179 102.6714 102.5162 111.0355 115.3493 106.7919 111.3176 106.2303 105.4389 112.8271 108.7369 110.3636 108.934 109.2686 106.5017 111.6657 106.9632 107.9501 111.5945 110.2391 108.2655 125.8587 118.0666 116.0086 112.1748 109.8938 109.0388 109.4005 109.6975 106.4717 121.5771 115.6621 122.7578 122.9874 118.4214 118.5905 111.0345 111.0076 111.3544 107.6729 107.7976 107.8101 118.5279 120.5459 120.9257 118.3776 120.6908 120.9311 110.5142 122.7235 126.7596 118.9263 119.7344 121.3392 114.8429 121.7569 123.3987 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 16 4 4 4 16 16 16 4 4 8 8 3 3 18 18 16 16 8 8 8 9 9 9 19 19 19 7 7 7 9 9 9 19 19 19 7 7 8 8 19 19 6 6 6 20 20 20 21 21 21 6 6 12 12 6 6 11 11 7 7 7 24 24 24 25 25 25 1 1 9 9 9 9 26 26 11 11 30 30 12 12 31 31 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 4 4 8 8 8 8 8 8 16 16 16 16 18 18 16 16 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 6 22 23 6 22 23 5 32 5 32 5 33 3 32 4 33 10 20 21 10 20 21 10 20 21 3 22 23 3 22 23 3 22 23 11 12 11 12 11 12 13 24 25 13 24 25 13 24 25 1 14 1 14 15 26 15 26 27 28 29 27 28 29 27 28 29 17 30 17 30 17 31 17 31 2 15 2 15 2 14 2 14 -171.3233 -1.2504 74.5816 -163.061 -46.749 -93.526 28.8315 145.1434 1.4666 -179.0898 170.7596 -9.7968 0.6677 -178.8892 -0.9785 179.6058 0.1693 179.718 80.0297 -159.0043 -42.5275 -152.1502 -31.1842 85.2927 -35.3645 85.6015 -157.9216 -176.225 64.1136 -56.2311 53.7988 -65.8626 173.7927 -60.4828 179.8557 59.5111 -59.4774 123.6099 68.2016 -108.711 -177.0248 6.0625 -179.0519 -57.117 59.2336 60.0944 -177.9707 -61.6201 -55.884 66.051 -177.5985 1.9202 -177.4227 178.889 -0.4539 177.6511 -2.0264 0.435 -179.2425 60.6286 -59.113 -179.241 -61.5873 178.671 58.543 -178.0344 62.2239 -57.9041 -179.127 0.5958 0.2519 179.9748 -0.2132 -179.9574 179.4638 -0.2804 179.8649 -0.0033 0.1431 -179.7251 -179.8826 -0.0155 -0.1391 179.7281 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00155 0.00239 0.00300 0.00319 0.00416 0.00708 0.00887 0.01223 0.01701 0.01746 0.02044 0.02376 0.02420 0.02495 0.02646 0.02923 0.03563 0.03581 0.03674 0.03802 0.03859 0.03959 0.04222 0.04285 0.04491 0.04532 0.05000 0.05197 0.05634 0.05821 0.07094 0.07247 0.07301 0.08237 0.10122 0.11162 0.11278 0.11964 0.11970 0.11971 0.12429 0.12516 0.12619 0.13691 0.14894 0.15322 0.15710 0.16398 0.17242 0.18290 0.18463 0.19242 0.19521 0.20038 0.21847 0.22189 0.22637 0.24382 0.25175 0.25342 0.25795 0.26996 0.28029 0.28803 0.30425 0.31415 0.32230 0.32661 0.32800 0.33002 0.33105 0.33199 0.33499 0.33919 0.34073 0.34450 0.35064 0.35831 0.36221 0.36477 0.36763 0.37251 0.37432 0.37500 0.39873 0.41609 0.41919 0.45450 0.46346 0.48394 0.50168 0.54663 0.55130 Angle between quadratic step and forces= 74.93 degrees. 1 2 0.00010333 0.00000001 0.00000001 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 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 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 3.34445 3.33271 2.57211 2.75898 2.53692 2.49910 2.51089 2.57252 2.92087 2.91772 2.87455 2.06542 2.89758 2.06878 2.06557 2.05780 2.05820 2.64800 2.65037 2.89084 2.07000 2.07138 2.63225 2.62768 2.04801 2.06911 2.06936 2.06728 2.62298 2.04339 2.62363 2.04503 2.03797 2.03871 2.12527 1.91002 2.23259 1.79195 1.78925 1.93794 2.01322 1.86387 1.94286 1.85407 1.84026 1.96920 1.89782 1.92621 1.90126 1.90710 1.85881 1.94893 1.86686 1.88408 1.94769 1.92404 1.88959 2.19665 2.06065 2.02473 1.95782 1.91801 1.90309 1.90940 1.91458 1.85828 2.12192 2.01868 2.14253 2.14653 2.06684 2.06979 1.93792 1.93745 1.94350 1.87925 1.88142 1.88164 2.06870 2.10392 2.11055 2.06608 2.10645 2.11065 1.92884 2.14193 2.21237 2.07565 2.08976 2.11777 2.00439 2.12506 2.15371 -2.99016 -0.02182 1.30169 -2.84595 -0.81592 -1.63234 0.50320 2.53323 0.02560 -3.12571 2.98032 -0.17099 0.01165 -3.12220 -0.01708 3.13471 0.00295 3.13667 1.39678 -2.77515 -0.74224 -2.65552 -0.54427 1.48864 -0.61723 1.49403 -2.75625 -3.07571 1.11899 -0.98142 0.93897 -1.14952 3.03326 -1.05562 3.13907 1.03866 -1.03808 2.15740 1.19034 -1.89737 -3.08967 0.10581 -3.12505 -0.99688 1.03382 1.04884 -3.10617 -1.07547 -0.97536 1.15281 -3.09968 0.03351 -3.09661 3.12220 -0.00792 3.10060 -0.03537 0.00759 -3.12837 1.05817 -1.03172 -3.12835 -1.07490 3.11840 1.02177 -3.10729 1.08601 -1.01062 -3.12636 0.01040 0.00440 3.14115 -0.00372 -3.14085 3.13223 -0.00489 3.13923 -0.00006 0.00250 -3.13679 -3.13954 -0.00027 -0.00243 3.13685 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00004 -0.00003 -0.00010 -0.00013 -0.00011 -0.00003 -0.00005 -0.00004 0.00001 0.00001 -0.00006 -0.00006 0.00004 0.00001 0.00001 0.00002 -0.00003 -0.00000 -0.00008 -0.00009 -0.00008 -0.00010 -0.00010 -0.00010 -0.00009 -0.00009 -0.00009 -0.00001 0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00002 0.00000 0.00002 -0.00012 -0.00013 -0.00012 -0.00012 -0.00013 -0.00012 -0.00012 -0.00012 -0.00011 -0.00001 0.00001 -0.00002 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00008 -0.00007 -0.00008 -0.00008 -0.00008 -0.00008 -0.00008 -0.00007 -0.00008 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00004 -0.00003 -0.00010 -0.00013 -0.00011 -0.00003 -0.00005 -0.00004 0.00001 0.00001 -0.00006 -0.00006 0.00004 0.00001 0.00001 0.00002 -0.00003 -0.00000 -0.00008 -0.00009 -0.00008 -0.00010 -0.00010 -0.00010 -0.00009 -0.00009 -0.00009 -0.00001 0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00002 0.00000 0.00002 -0.00012 -0.00013 -0.00012 -0.00012 -0.00013 -0.00012 -0.00012 -0.00012 -0.00011 -0.00001 0.00001 -0.00002 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00008 -0.00007 -0.00008 -0.00008 -0.00008 -0.00008 -0.00008 -0.00007 -0.00008 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 3.34444 3.33271 2.57212 2.75897 2.53692 2.49909 2.51088 2.57252 2.92086 2.91774 2.87455 2.06542 2.89758 2.06878 2.06557 2.05780 2.05820 2.64801 2.65037 2.89084 2.07000 2.07138 2.63226 2.62768 2.04801 2.06911 2.06936 2.06728 2.62298 2.04339 2.62363 2.04503 2.03797 2.03871 2.12526 1.91002 2.23258 1.79195 1.78924 1.93794 2.01323 1.86387 1.94284 1.85407 1.84026 1.96922 1.89782 1.92621 1.90125 1.90709 1.85881 1.94893 1.86686 1.88410 1.94768 1.92404 1.88960 2.19665 2.06065 2.02473 1.95781 1.91802 1.90309 1.90939 1.91458 1.85828 2.12193 2.01868 2.14252 2.14654 2.06684 2.06979 1.93792 1.93745 1.94350 1.87924 1.88142 1.88164 2.06871 2.10392 2.11055 2.06608 2.10645 2.11064 1.92884 2.14192 2.21238 2.07566 2.08976 2.11777 2.00439 2.12506 2.15371 -2.99012 -0.02185 1.30159 -2.84608 -0.81603 -1.63236 0.50315 2.53319 0.02561 -3.12570 2.98026 -0.17105 0.01169 -3.12220 -0.01706 3.13473 0.00292 3.13667 1.39670 -2.77523 -0.74233 -2.65562 -0.54437 1.48854 -0.61732 1.49394 -2.75634 -3.07571 1.11900 -0.98141 0.93896 -1.14951 3.03327 -1.05563 3.13909 1.03868 -1.03807 2.15742 1.19034 -1.89735 -3.08967 0.10583 -3.12517 -0.99701 1.03370 1.04872 -3.10631 -1.07559 -0.97548 1.15268 -3.09979 0.03351 -3.09660 3.12218 -0.00793 3.10059 -0.03537 0.00760 -3.12836 1.05809 -1.03179 -3.12842 -1.07498 3.11832 1.02169 -3.10736 1.08594 -1.01069 -3.12634 0.01041 0.00439 3.14115 -0.00373 -3.14085 3.13223 -0.00489 3.13924 -0.00005 0.00250 -3.13678 -3.13954 -0.00027 -0.00243 3.13684 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.000495 0.000103 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.032923e-10 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 1 2 3 3 3 4 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 12 12 13 13 13 14 14 15 15 16 18 11 17 4 8 16 18 16 18 7 8 9 19 10 20 21 22 23 11 12 13 24 25 14 15 26 27 28 29 17 30 17 31 32 33 1.7698 1.7636 1.3611 1.46 1.3425 1.3225 1.3287 1.3613 1.5457 1.544 1.5211 1.093 1.5333 1.0948 1.0931 1.0889 1.0892 1.4013 1.4025 1.5298 1.0954 1.0961 1.3929 1.3905 1.0838 1.0949 1.0951 1.094 1.388 1.0813 1.3884 1.0822 1.0784 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 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 4 4 8 3 16 7 7 7 8 8 9 6 6 6 10 10 20 3 3 3 6 6 22 6 6 11 7 7 7 13 13 24 1 1 9 9 9 15 10 10 10 27 27 28 11 11 17 12 12 17 3 3 5 2 2 14 4 4 5 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 16 16 18 18 8 9 19 9 19 19 10 20 21 20 21 21 6 22 23 22 23 23 11 12 12 13 24 25 24 25 25 9 14 14 15 26 26 27 28 29 28 29 29 17 30 30 17 31 31 5 32 32 14 15 15 5 33 33 121.7689 109.4362 127.9179 102.6714 102.5162 111.0355 115.3493 106.7919 111.3176 106.2303 105.4389 112.8271 108.7369 110.3636 108.934 109.2686 106.5017 111.6657 106.9632 107.9501 111.5945 110.2391 108.2655 125.8587 118.0666 116.0086 112.1748 109.8938 109.0388 109.4005 109.6975 106.4717 121.5771 115.6621 122.7578 122.9874 118.4214 118.5905 111.0345 111.0076 111.3544 107.6729 107.7976 107.8101 118.5279 120.5459 120.9257 118.3776 120.6908 120.9311 110.5142 122.7235 126.7596 118.9263 119.7344 121.3392 114.8429 121.7569 123.3987 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 16 4 4 4 16 16 16 4 4 8 8 3 3 18 18 16 16 8 8 8 9 9 9 19 19 19 7 7 7 9 9 9 19 19 19 7 7 8 8 19 19 6 6 6 20 20 20 21 21 21 6 6 12 12 6 6 11 11 7 7 7 24 24 24 25 25 25 1 1 9 9 9 9 26 26 11 11 30 30 12 12 31 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 4 4 8 8 8 8 8 8 16 16 16 16 18 18 16 16 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 18 18 6 22 23 6 22 23 5 32 5 32 5 33 3 32 4 33 10 20 21 10 20 21 10 20 21 3 22 23 3 22 23 3 22 23 11 12 11 12 11 12 13 24 25 13 24 25 13 24 25 1 14 1 14 15 26 15 26 27 28 29 27 28 29 27 28 29 17 30 17 30 17 31 17 31 2 15 2 15 2 14 2 -171.3233 -1.2504 74.5816 -163.061 -46.749 -93.526 28.8315 145.1434 1.4666 -179.0898 170.7596 -9.7968 0.6677 -178.8892 -0.9785 179.6058 0.1693 179.718 80.0297 -159.0043 -42.5275 -152.1502 -31.1842 85.2927 -35.3645 85.6015 -157.9216 -176.225 64.1136 -56.2311 53.7988 -65.8626 173.7927 -60.4828 179.8557 59.5111 -59.4774 123.6099 68.2016 -108.711 -177.0248 6.0625 -179.0519 -57.117 59.2336 60.0944 -177.9707 -61.6201 -55.884 66.051 -177.5985 1.9202 -177.4227 178.889 -0.4539 177.6511 -2.0264 0.435 -179.2425 60.6286 -59.113 -179.241 -61.5873 178.671 58.543 -178.0344 62.2239 -57.9041 -179.127 0.5958 0.2519 179.9748 -0.2132 -179.9574 179.4638 -0.2804 179.8649 -0.0033 0.1431 -179.7251 -179.8826 -0.0155 -0.1391 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 520 A 502 A 502 802 520 74 74 1551.8857890479 33 33 33 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 -0.0381055498 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.387111 0.000000 4.236352 6.515075 0.000000 5.494357 7.095730 1.361103 0.000000 5.479323 6.119324 2.194974 2.261598 0.000000 3.231125 6.095704 2.485951 3.171610 4.357687 0.000000 3.313591 6.961736 3.845359 4.546950 5.843698 1.545658 0.000000 3.445003 6.797199 1.459991 2.465091 3.608801 1.543991 2.546804 0.000000 2.773624 4.577903 2.919998 3.691644 4.138583 1.521148 2.591562 2.530896 0.000000 4.783629 8.323772 4.517462 4.894943 6.625383 2.564971 1.533335 3.260422 3.887995 0.000000 1.769805 4.013087 3.664888 4.696895 4.613424 2.602821 3.263743 3.251849 1.401263 4.755319 0.000000 4.040276 4.017268 3.423503 3.767033 4.078216 2.507686 3.671230 3.501841 1.402515 4.727296 2.377850 0.000000 5.453200 9.322677 5.945111 6.398852 8.080800 3.926580 2.542035 4.594207 5.092699 1.529764 5.731283 5.998429 0.000000 2.684704 2.721194 4.631741 5.565819 5.019481 3.880174 4.583160 4.511649 2.452763 6.063360 1.392927 2.771421 7.002923 0.000000 4.543133 2.732515 4.439219 4.791715 4.523444 3.815459 4.886303 4.697514 2.454418 6.039976 2.775620 1.390509 7.226016 2.420481 0.000000 4.243163 5.888637 1.342481 2.207016 1.328703 3.393915 4.782218 2.518493 3.257027 5.685260 3.608330 3.618145 7.066112 4.246869 4.255380 0.000000 3.985907 1.763593 4.940761 5.586931 4.964000 4.332401 5.237221 5.090606 2.814342 6.591867 2.390314 2.386663 7.646468 1.388024 1.388364 4.521377 0.000000 6.060867 6.837260 2.095523 1.322465 1.361319 4.172075 5.650555 3.496809 4.286945 6.149687 5.119181 4.101189 7.658735 5.709466 4.800092 2.098244 5.552004 0.000000 4.292432 6.425411 2.691493 2.875186 4.429484 1.092974 2.135358 2.126460 2.096110 2.591059 3.423718 2.481771 4.071414 4.545374 3.872191 3.737459 4.700117 3.933914 0.000000 3.407409 6.563847 4.623436 5.296998 6.444402 2.162089 1.094750 3.457057 2.649774 2.153822 3.183412 3.573935 2.774389 4.330554 4.630098 5.425166 4.923053 6.307070 2.626977 0.000000 2.778034 7.243138 4.075383 5.001619 6.086676 2.181659 1.093055 2.664918 3.057936 2.156861 3.315579 4.341988 2.745862 4.661307 5.451750 4.888573 5.560444 6.067007 3.026185 1.753007 0.000000 2.770881 6.802889 2.060355 3.309302 3.928593 2.192548 2.842327 1.088940 2.845802 3.765414 3.079475 4.027577 4.875732 4.328793 5.058777 2.654770 5.160601 4.142460 3.052069 3.702618 2.534445 0.000000 4.293101 7.852622 2.073153 2.661023 4.238510 2.175696 2.759551 1.089153 3.471475 2.941549 4.271683 4.366327 4.234930 5.569606 5.642719 3.296055 6.131195 3.867776 2.452257 3.809063 2.875415 1.765076 0.000000 5.096227 8.841046 4.156063 4.463722 6.317905 2.788494 2.166582 2.946320 4.278276 1.095397 5.169248 5.142751 2.157152 6.527557 6.504957 5.407769 7.080916 5.769621 2.786968 3.062451 2.530034 3.485666 2.293071 0.000000 5.445871 8.292062 4.730999 4.844203 6.700895 2.792084 2.156187 3.703993 4.004373 1.096126 5.078688 4.531185 2.161487 6.287866 5.845510 5.926606 6.592806 6.070460 2.391146 2.484152 3.056866 4.419534 3.425222 1.755643 0.000000 4.911557 4.865460 3.477975 3.434277 4.171771 2.662918 3.848094 3.649639 2.142073 4.583337 3.363030 1.083762 5.934096 3.855117 2.133161 3.912820 3.364849 3.844669 2.171109 3.835614 4.691708 4.411746 4.316011 4.941750 4.169843 0.000000 5.189282 9.579113 6.100749 6.726909 8.263453 4.243312 2.809739 4.669503 5.380526 2.177484 5.803347 6.463532 1.094923 7.099101 7.656648 7.147342 7.913723 7.970190 4.619834 3.151710 2.565700 4.715596 4.306963 2.517088 3.077618 6.538806 0.000000 5.529080 9.067672 6.510269 6.990291 8.563630 4.244819 2.797545 5.184683 5.161599 2.177246 5.717870 5.984111 1.095056 6.873192 7.099334 7.550901 7.473761 8.195301 4.392143 2.581994 3.083703 5.445692 5.008519 3.074257 2.525679 5.973638 1.768049 0.000000 6.508432 10.281680 6.586374 6.875404 8.730623 4.738733 3.497380 5.303951 5.996235 2.180754 6.740817 6.802785 1.093959 8.019860 8.071709 7.790505 8.595238 8.173638 4.703796 3.773053 3.760277 5.677038 4.770208 2.501999 2.502905 6.601460 1.768568 1.768815 0.000000 2.789135 2.863793 5.418712 6.453162 5.714696 4.754671 5.297997 5.255575 3.427013 6.819573 2.154174 3.852713 7.632130 1.081315 3.401922 4.907295 2.153728 6.547863 5.518531 5.022870 5.192762 4.880843 6.307282 7.281236 7.147126 4.936409 7.606674 7.471880 8.686972 0.000000 5.625132 2.883108 5.125230 5.235507 4.925074 4.661486 5.759766 5.537946 3.429942 6.783276 3.857779 2.154237 7.993555 3.402718 1.082183 4.921011 2.154815 5.089894 4.516323 5.477542 6.416409 6.000110 6.422347 7.245888 6.446506 2.461585 8.513702 7.839001 8.772442 4.298981 0.000000 3.605444 5.576700 2.128524 3.233596 2.154902 3.668562 4.890938 2.838626 3.319574 5.982110 3.232295 3.898704 7.243196 3.770668 4.365513 1.078446 4.291726 3.155629 4.265142 5.466935 4.799011 2.558366 3.725522 5.778001 6.362193 4.443027 7.195648 7.675132 8.060774 4.236764 5.152851 0.000000 7.106761 7.408175 3.135579 2.101100 2.152660 5.061644 6.527199 4.484183 5.172972 6.897747 6.071408 4.778408 8.419595 6.573617 5.378597 3.140374 6.248004 1.078838 4.657012 7.153186 7.025008 5.191434 4.742019 6.500337 6.693114 4.356200 8.807240 8.955522 8.851544 7.435542 5.470466 4.169287 0.000000 C13H15Cl2N3 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 0 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3911580 0.2510802 0.1892578 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= 502 RedAO= T EigKep= 1.12D-06 NBF= 502 NBsUse= 500 1.00D-06 EigRej= 7.76D-07 NBFU= 500 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= 516 516 516 516 516 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1589.34093333366 -1589.34093333 1 1.584196433116e+03 -6.843761944675e+03 2.118371419418e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830600328 LenY= 2830329408 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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. 10185 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 830000000 NMat= 99 IRICut= 247 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 2.27D+02 7.08D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 4.84D+01 1.25D+00. 99 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 3.35D-01 5.80D-02. 99 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 1.82D-03 3.67D-03. 99 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 5.82D-06 2.76D-04. 89 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 1.24D-08 1.21D-05. 35 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.90D-11 3.70D-07. 3 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.19D-14 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 622 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 275.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 322.162 6.697 241.919 -3.259 -39.772 262.546 337.908 6.147 250.601 -2.965 -48.289 288.307 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT56147.200S Wed Jul 28 00:08:33 2021 -1.40201446e+00 -1.12294077e+00 -1.76949692e-01 3.22162332e+02 6.69709110e+00 2.41918664e+02 -3.25910074e+00 -3.97715748e+01 2.62546122e+02 -10.0889 -0.0013 0.0013 0.0015 3.7943 4.1800 24.0092 33.7410 59.6051 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.6814 33.6087 59.5500 61.2838 69.7292 76.4083 96.1106 140.3184 170.0934 175.0651 199.5283 209.6442 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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 0 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/penconazole/water/CONF26/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 penconazole CONF26 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 35 35 14 14 14 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 34.9688527 34.9688527 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 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 2 2 2 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 14.2400000 14.2400000 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 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 520 A 502 A 502 802 520 74 74 1551.8857890479 33 33 33 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 -0.0381055498 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.387111 0.000000 4.236352 6.515075 0.000000 5.494357 7.095730 1.361103 0.000000 5.479323 6.119324 2.194974 2.261598 0.000000 3.231125 6.095704 2.485951 3.171610 4.357687 0.000000 3.313591 6.961736 3.845359 4.546950 5.843698 1.545658 0.000000 3.445003 6.797199 1.459991 2.465091 3.608801 1.543991 2.546804 0.000000 2.773624 4.577903 2.919998 3.691644 4.138583 1.521148 2.591562 2.530896 0.000000 4.783629 8.323772 4.517462 4.894943 6.625383 2.564971 1.533335 3.260422 3.887995 0.000000 1.769805 4.013087 3.664888 4.696895 4.613424 2.602821 3.263743 3.251849 1.401263 4.755319 0.000000 4.040276 4.017268 3.423503 3.767033 4.078216 2.507686 3.671230 3.501841 1.402515 4.727296 2.377850 0.000000 5.453200 9.322677 5.945111 6.398852 8.080800 3.926580 2.542035 4.594207 5.092699 1.529764 5.731283 5.998429 0.000000 2.684704 2.721194 4.631741 5.565819 5.019481 3.880174 4.583160 4.511649 2.452763 6.063360 1.392927 2.771421 7.002923 0.000000 4.543133 2.732515 4.439219 4.791715 4.523444 3.815459 4.886303 4.697514 2.454418 6.039976 2.775620 1.390509 7.226016 2.420481 0.000000 4.243163 5.888637 1.342481 2.207016 1.328703 3.393915 4.782218 2.518493 3.257027 5.685260 3.608330 3.618145 7.066112 4.246869 4.255380 0.000000 3.985907 1.763593 4.940761 5.586931 4.964000 4.332401 5.237221 5.090606 2.814342 6.591867 2.390314 2.386663 7.646468 1.388024 1.388364 4.521377 0.000000 6.060867 6.837260 2.095523 1.322465 1.361319 4.172075 5.650555 3.496809 4.286945 6.149687 5.119181 4.101189 7.658735 5.709466 4.800092 2.098244 5.552004 0.000000 4.292432 6.425411 2.691493 2.875186 4.429484 1.092974 2.135358 2.126460 2.096110 2.591059 3.423718 2.481771 4.071414 4.545374 3.872191 3.737459 4.700117 3.933914 0.000000 3.407409 6.563847 4.623436 5.296998 6.444402 2.162089 1.094750 3.457057 2.649774 2.153822 3.183412 3.573935 2.774389 4.330554 4.630098 5.425166 4.923053 6.307070 2.626977 0.000000 2.778034 7.243138 4.075383 5.001619 6.086676 2.181659 1.093055 2.664918 3.057936 2.156861 3.315579 4.341988 2.745862 4.661307 5.451750 4.888573 5.560444 6.067007 3.026185 1.753007 0.000000 2.770881 6.802889 2.060355 3.309302 3.928593 2.192548 2.842327 1.088940 2.845802 3.765414 3.079475 4.027577 4.875732 4.328793 5.058777 2.654770 5.160601 4.142460 3.052069 3.702618 2.534445 0.000000 4.293101 7.852622 2.073153 2.661023 4.238510 2.175696 2.759551 1.089153 3.471475 2.941549 4.271683 4.366327 4.234930 5.569606 5.642719 3.296055 6.131195 3.867776 2.452257 3.809063 2.875415 1.765076 0.000000 5.096227 8.841046 4.156063 4.463722 6.317905 2.788494 2.166582 2.946320 4.278276 1.095397 5.169248 5.142751 2.157152 6.527557 6.504957 5.407769 7.080916 5.769621 2.786968 3.062451 2.530034 3.485666 2.293071 0.000000 5.445871 8.292062 4.730999 4.844203 6.700895 2.792084 2.156187 3.703993 4.004373 1.096126 5.078688 4.531185 2.161487 6.287866 5.845510 5.926606 6.592806 6.070460 2.391146 2.484152 3.056866 4.419534 3.425222 1.755643 0.000000 4.911557 4.865460 3.477975 3.434277 4.171771 2.662918 3.848094 3.649639 2.142073 4.583337 3.363030 1.083762 5.934096 3.855117 2.133161 3.912820 3.364849 3.844669 2.171109 3.835614 4.691708 4.411746 4.316011 4.941750 4.169843 0.000000 5.189282 9.579113 6.100749 6.726909 8.263453 4.243312 2.809739 4.669503 5.380526 2.177484 5.803347 6.463532 1.094923 7.099101 7.656648 7.147342 7.913723 7.970190 4.619834 3.151710 2.565700 4.715596 4.306963 2.517088 3.077618 6.538806 0.000000 5.529080 9.067672 6.510269 6.990291 8.563630 4.244819 2.797545 5.184683 5.161599 2.177246 5.717870 5.984111 1.095056 6.873192 7.099334 7.550901 7.473761 8.195301 4.392143 2.581994 3.083703 5.445692 5.008519 3.074257 2.525679 5.973638 1.768049 0.000000 6.508432 10.281680 6.586374 6.875404 8.730623 4.738733 3.497380 5.303951 5.996235 2.180754 6.740817 6.802785 1.093959 8.019860 8.071709 7.790505 8.595238 8.173638 4.703796 3.773053 3.760277 5.677038 4.770208 2.501999 2.502905 6.601460 1.768568 1.768815 0.000000 2.789135 2.863793 5.418712 6.453162 5.714696 4.754671 5.297997 5.255575 3.427013 6.819573 2.154174 3.852713 7.632130 1.081315 3.401922 4.907295 2.153728 6.547863 5.518531 5.022870 5.192762 4.880843 6.307282 7.281236 7.147126 4.936409 7.606674 7.471880 8.686972 0.000000 5.625132 2.883108 5.125230 5.235507 4.925074 4.661486 5.759766 5.537946 3.429942 6.783276 3.857779 2.154237 7.993555 3.402718 1.082183 4.921011 2.154815 5.089894 4.516323 5.477542 6.416409 6.000110 6.422347 7.245888 6.446506 2.461585 8.513702 7.839001 8.772442 4.298981 0.000000 3.605444 5.576700 2.128524 3.233596 2.154902 3.668562 4.890938 2.838626 3.319574 5.982110 3.232295 3.898704 7.243196 3.770668 4.365513 1.078446 4.291726 3.155629 4.265142 5.466935 4.799011 2.558366 3.725522 5.778001 6.362193 4.443027 7.195648 7.675132 8.060774 4.236764 5.152851 0.000000 7.106761 7.408175 3.135579 2.101100 2.152660 5.061644 6.527199 4.484183 5.172972 6.897747 6.071408 4.778408 8.419595 6.573617 5.378597 3.140374 6.248004 1.078838 4.657012 7.153186 7.025008 5.191434 4.742019 6.500337 6.693114 4.356200 8.807240 8.955522 8.851544 7.435542 5.470466 4.169287 0.000000 C13H15Cl2N3 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 0 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3911580 0.2510802 0.1892578 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= 502 RedAO= T EigKep= 1.12D-06 NBF= 502 NBsUse= 500 1.00D-06 EigRej= 7.76D-07 NBFU= 500 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= 516 516 516 516 516 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1589.34093333371 -1589.34093333 1 1.584196433252e+03 -6.843761944635e+03 2.118371419241e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830600328 LenY= 2830329408 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. PT706.700S Wed Jul 28 00:09:22 2021 GINC-DEPAZ08 PAULAPLA 28-Jul-2021 0 Wavefunction penconazole CONF26 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1589.3409333 RMSD=3.746e-09 Dipole=-1.2972867,1.2547718,-0.0234076 Quadrupole=-0.1114455,-9.2536352,9.3650807,-0.1847526,2.0047868,0.1993636 PG=C01 [X(C13H15Cl2N3)] 0 -0.0891915384 1.445766758 -2.2560143307 0 4.5015498006 0.8012676825 0.4881943169 0 -1.3240763183 -2.0370362459 -0.1843438796 0 -1.619217299 -2.7611241607 0.9297429838 0 0.2482453993 -3.5637035488 -0.0618587257 0 -1.5779449621 0.3657539291 0.4005532557 0 -2.3988315953 1.6431802915 0.1117855249 0 -2.0291591948 -0.7997300176 -0.5060680056 0 -0.0672848248 0.5406269101 0.3656701681 0 -3.7753615028 1.6310480438 0.7871630055 0 0.6830372523 0.9798486372 -0.733256448 0 0.665447234 0.1781887457 1.5053151412 0 -4.5838658742 2.8910755197 0.4727908557 0 2.0730376075 1.0671460793 -0.7103603622 0 2.0526491473 0.2505842816 1.5681345259 0 -0.2034173383 -2.5178774938 -0.7457454181 0 2.7414047025 0.698290509 0.4488808848 0 -0.6543395978 -3.6652381517 0.952153596 0 -1.8124094547 0.0645405499 1.4247063416 0 -1.8355892627 2.5113491592 0.4688831413 0 -2.526726886 1.7777171681 -0.9653924193 0 -1.8362346177 -0.5880841745 -1.5566760247 0 -3.0963618811 -0.9802137748 -0.3845807719 0 -4.3393118538 0.7478355835 0.4681175045 0 -3.6410096737 1.5391595635 1.8711364531 0 0.1248924071 -0.1791793232 2.3740085944 0 -4.7609749109 2.9860254683 -0.6035335285 0 -4.053485952 3.7903988397 0.8030366792 0 -5.5573122634 2.8745500904 0.9716654464 0 2.6164901051 1.4107491099 -1.5797497387 0 2.5807458043 -0.0394645956 2.4670813141 0 0.2325074561 -2.0912115645 -1.635111052 0 -0.604389197 -4.4234943277 1.7179500694 Gaussian 16 28-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 93 C1[X(C13H15Cl2N3)] 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 0 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/penconazole/water/CONF26/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 penconazole CONF26 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 35 35 14 14 14 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 34.9688527 34.9688527 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 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 2 2 2 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 14.2400000 14.2400000 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 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 520 A 502 A 502 802 520 74 74 1551.8857890479 33 33 33 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 -0.0381055498 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.387111 0.000000 4.236352 6.515075 0.000000 5.494357 7.095730 1.361103 0.000000 5.479323 6.119324 2.194974 2.261598 0.000000 3.231125 6.095704 2.485951 3.171610 4.357687 0.000000 3.313591 6.961736 3.845359 4.546950 5.843698 1.545658 0.000000 3.445003 6.797199 1.459991 2.465091 3.608801 1.543991 2.546804 0.000000 2.773624 4.577903 2.919998 3.691644 4.138583 1.521148 2.591562 2.530896 0.000000 4.783629 8.323772 4.517462 4.894943 6.625383 2.564971 1.533335 3.260422 3.887995 0.000000 1.769805 4.013087 3.664888 4.696895 4.613424 2.602821 3.263743 3.251849 1.401263 4.755319 0.000000 4.040276 4.017268 3.423503 3.767033 4.078216 2.507686 3.671230 3.501841 1.402515 4.727296 2.377850 0.000000 5.453200 9.322677 5.945111 6.398852 8.080800 3.926580 2.542035 4.594207 5.092699 1.529764 5.731283 5.998429 0.000000 2.684704 2.721194 4.631741 5.565819 5.019481 3.880174 4.583160 4.511649 2.452763 6.063360 1.392927 2.771421 7.002923 0.000000 4.543133 2.732515 4.439219 4.791715 4.523444 3.815459 4.886303 4.697514 2.454418 6.039976 2.775620 1.390509 7.226016 2.420481 0.000000 4.243163 5.888637 1.342481 2.207016 1.328703 3.393915 4.782218 2.518493 3.257027 5.685260 3.608330 3.618145 7.066112 4.246869 4.255380 0.000000 3.985907 1.763593 4.940761 5.586931 4.964000 4.332401 5.237221 5.090606 2.814342 6.591867 2.390314 2.386663 7.646468 1.388024 1.388364 4.521377 0.000000 6.060867 6.837260 2.095523 1.322465 1.361319 4.172075 5.650555 3.496809 4.286945 6.149687 5.119181 4.101189 7.658735 5.709466 4.800092 2.098244 5.552004 0.000000 4.292432 6.425411 2.691493 2.875186 4.429484 1.092974 2.135358 2.126460 2.096110 2.591059 3.423718 2.481771 4.071414 4.545374 3.872191 3.737459 4.700117 3.933914 0.000000 3.407409 6.563847 4.623436 5.296998 6.444402 2.162089 1.094750 3.457057 2.649774 2.153822 3.183412 3.573935 2.774389 4.330554 4.630098 5.425166 4.923053 6.307070 2.626977 0.000000 2.778034 7.243138 4.075383 5.001619 6.086676 2.181659 1.093055 2.664918 3.057936 2.156861 3.315579 4.341988 2.745862 4.661307 5.451750 4.888573 5.560444 6.067007 3.026185 1.753007 0.000000 2.770881 6.802889 2.060355 3.309302 3.928593 2.192548 2.842327 1.088940 2.845802 3.765414 3.079475 4.027577 4.875732 4.328793 5.058777 2.654770 5.160601 4.142460 3.052069 3.702618 2.534445 0.000000 4.293101 7.852622 2.073153 2.661023 4.238510 2.175696 2.759551 1.089153 3.471475 2.941549 4.271683 4.366327 4.234930 5.569606 5.642719 3.296055 6.131195 3.867776 2.452257 3.809063 2.875415 1.765076 0.000000 5.096227 8.841046 4.156063 4.463722 6.317905 2.788494 2.166582 2.946320 4.278276 1.095397 5.169248 5.142751 2.157152 6.527557 6.504957 5.407769 7.080916 5.769621 2.786968 3.062451 2.530034 3.485666 2.293071 0.000000 5.445871 8.292062 4.730999 4.844203 6.700895 2.792084 2.156187 3.703993 4.004373 1.096126 5.078688 4.531185 2.161487 6.287866 5.845510 5.926606 6.592806 6.070460 2.391146 2.484152 3.056866 4.419534 3.425222 1.755643 0.000000 4.911557 4.865460 3.477975 3.434277 4.171771 2.662918 3.848094 3.649639 2.142073 4.583337 3.363030 1.083762 5.934096 3.855117 2.133161 3.912820 3.364849 3.844669 2.171109 3.835614 4.691708 4.411746 4.316011 4.941750 4.169843 0.000000 5.189282 9.579113 6.100749 6.726909 8.263453 4.243312 2.809739 4.669503 5.380526 2.177484 5.803347 6.463532 1.094923 7.099101 7.656648 7.147342 7.913723 7.970190 4.619834 3.151710 2.565700 4.715596 4.306963 2.517088 3.077618 6.538806 0.000000 5.529080 9.067672 6.510269 6.990291 8.563630 4.244819 2.797545 5.184683 5.161599 2.177246 5.717870 5.984111 1.095056 6.873192 7.099334 7.550901 7.473761 8.195301 4.392143 2.581994 3.083703 5.445692 5.008519 3.074257 2.525679 5.973638 1.768049 0.000000 6.508432 10.281680 6.586374 6.875404 8.730623 4.738733 3.497380 5.303951 5.996235 2.180754 6.740817 6.802785 1.093959 8.019860 8.071709 7.790505 8.595238 8.173638 4.703796 3.773053 3.760277 5.677038 4.770208 2.501999 2.502905 6.601460 1.768568 1.768815 0.000000 2.789135 2.863793 5.418712 6.453162 5.714696 4.754671 5.297997 5.255575 3.427013 6.819573 2.154174 3.852713 7.632130 1.081315 3.401922 4.907295 2.153728 6.547863 5.518531 5.022870 5.192762 4.880843 6.307282 7.281236 7.147126 4.936409 7.606674 7.471880 8.686972 0.000000 5.625132 2.883108 5.125230 5.235507 4.925074 4.661486 5.759766 5.537946 3.429942 6.783276 3.857779 2.154237 7.993555 3.402718 1.082183 4.921011 2.154815 5.089894 4.516323 5.477542 6.416409 6.000110 6.422347 7.245888 6.446506 2.461585 8.513702 7.839001 8.772442 4.298981 0.000000 3.605444 5.576700 2.128524 3.233596 2.154902 3.668562 4.890938 2.838626 3.319574 5.982110 3.232295 3.898704 7.243196 3.770668 4.365513 1.078446 4.291726 3.155629 4.265142 5.466935 4.799011 2.558366 3.725522 5.778001 6.362193 4.443027 7.195648 7.675132 8.060774 4.236764 5.152851 0.000000 7.106761 7.408175 3.135579 2.101100 2.152660 5.061644 6.527199 4.484183 5.172972 6.897747 6.071408 4.778408 8.419595 6.573617 5.378597 3.140374 6.248004 1.078838 4.657012 7.153186 7.025008 5.191434 4.742019 6.500337 6.693114 4.356200 8.807240 8.955522 8.851544 7.435542 5.470466 4.169287 0.000000 C13H15Cl2N3 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 0 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3911580 0.2510802 0.1892578 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= 502 RedAO= T EigKep= 1.12D-06 NBF= 502 NBsUse= 500 1.00D-06 EigRej= 7.76D-07 NBFU= 500 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= 516 516 516 516 516 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1589.34093333371 -1589.34093333 1 1.584196433252e+03 -6.843761944635e+03 2.118371419241e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830600328 LenY= 2830329408 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.9969 248.12 0.0067 0.000 73 75 0.16410 73 76 -0.36057 74 75 0.53807 74 76 0.22226 -1589.15729910 2 Singlet-A 5.5204 224.59 0.1083 0.000 73 75 0.30600 73 76 0.11642 74 75 -0.25040 74 76 0.56550 3 Singlet-A 5.6269 220.34 0.0006 0.000 74 77 0.57741 74 78 0.38329 4 Singlet-A 5.8373 212.40 0.0055 0.000 72 75 0.69604 73 75 0.10432 5 Singlet-A 5.9012 210.10 0.0201 0.000 72 76 0.66798 73 76 0.11682 74 78 0.11685 6 Singlet-A 5.9421 208.66 0.0557 0.000 72 76 -0.17547 73 75 -0.16673 74 77 -0.35052 74 78 0.54602 7 Singlet-A 5.9667 207.79 0.0008 0.000 73 77 0.56815 73 78 0.38209 8 Singlet-A 6.1127 202.83 0.5613 0.000 73 75 0.54288 74 76 -0.31748 74 77 -0.12472 74 78 0.16858 9 Singlet-A 6.1420 201.86 0.3663 0.000 72 76 -0.11014 73 76 0.56085 74 75 0.35056 10 Singlet-A 6.2891 197.14 0.0060 0.000 74 79 0.67602 74 81 -0.10651 PT26206.700S Wed Jul 28 00:36:48 2021 GINC-DEPAZ08 PAULAPLA 28-Jul-2021 0 Electronic spectrum penconazole CONF26 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1589.3409333 RMSD=3.360e-09 PG=C01 [X(C13H15Cl2N3)] 0 -0.0891915384 1.445766758 -2.2560143307 0 4.5015498006 0.8012676825 0.4881943169 0 -1.3240763183 -2.0370362459 -0.1843438796 0 -1.619217299 -2.7611241607 0.9297429838 0 0.2482453993 -3.5637035488 -0.0618587257 0 -1.5779449621 0.3657539291 0.4005532557 0 -2.3988315953 1.6431802915 0.1117855249 0 -2.0291591948 -0.7997300176 -0.5060680056 0 -0.0672848248 0.5406269101 0.3656701681 0 -3.7753615028 1.6310480438 0.7871630055 0 0.6830372523 0.9798486372 -0.733256448 0 0.665447234 0.1781887457 1.5053151412 0 -4.5838658742 2.8910755197 0.4727908557 0 2.0730376075 1.0671460793 -0.7103603622 0 2.0526491473 0.2505842816 1.5681345259 0 -0.2034173383 -2.5178774938 -0.7457454181 0 2.7414047025 0.698290509 0.4488808848 0 -0.6543395978 -3.6652381517 0.952153596 0 -1.8124094547 0.0645405499 1.4247063416 0 -1.8355892627 2.5113491592 0.4688831413 0 -2.526726886 1.7777171681 -0.9653924193 0 -1.8362346177 -0.5880841745 -1.5566760247 0 -3.0963618811 -0.9802137748 -0.3845807719 0 -4.3393118538 0.7478355835 0.4681175045 0 -3.6410096737 1.5391595635 1.8711364531 0 0.1248924071 -0.1791793232 2.3740085944 0 -4.7609749109 2.9860254683 -0.6035335285 0 -4.053485952 3.7903988397 0.8030366792 0 -5.5573122634 2.8745500904 0.9716654464 0 2.6164901051 1.4107491099 -1.5797497387 0 2.5807458043 -0.0394645956 2.4670813141 0 0.2325074561 -2.0912115645 -1.635111052 0 -0.604389197 -4.4234943277 1.7179500694 Gaussian 16 28-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 93 C1[X(C13H15Cl2N3)] 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 0 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/penconazole/water/CONF26/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 penconazole CONF26 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 35 35 14 14 14 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 34.9688527 34.9688527 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 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 2 2 2 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 14.2400000 14.2400000 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 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 961 A 853 A 853 1243 961 74 74 1551.8857890479 33 33 33 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 -0.0381055498 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.387111 0.000000 4.236352 6.515075 0.000000 5.494357 7.095730 1.361103 0.000000 5.479323 6.119324 2.194974 2.261598 0.000000 3.231125 6.095704 2.485951 3.171610 4.357687 0.000000 3.313591 6.961736 3.845359 4.546950 5.843698 1.545658 0.000000 3.445003 6.797199 1.459991 2.465091 3.608801 1.543991 2.546804 0.000000 2.773624 4.577903 2.919998 3.691644 4.138583 1.521148 2.591562 2.530896 0.000000 4.783629 8.323772 4.517462 4.894943 6.625383 2.564971 1.533335 3.260422 3.887995 0.000000 1.769805 4.013087 3.664888 4.696895 4.613424 2.602821 3.263743 3.251849 1.401263 4.755319 0.000000 4.040276 4.017268 3.423503 3.767033 4.078216 2.507686 3.671230 3.501841 1.402515 4.727296 2.377850 0.000000 5.453200 9.322677 5.945111 6.398852 8.080800 3.926580 2.542035 4.594207 5.092699 1.529764 5.731283 5.998429 0.000000 2.684704 2.721194 4.631741 5.565819 5.019481 3.880174 4.583160 4.511649 2.452763 6.063360 1.392927 2.771421 7.002923 0.000000 4.543133 2.732515 4.439219 4.791715 4.523444 3.815459 4.886303 4.697514 2.454418 6.039976 2.775620 1.390509 7.226016 2.420481 0.000000 4.243163 5.888637 1.342481 2.207016 1.328703 3.393915 4.782218 2.518493 3.257027 5.685260 3.608330 3.618145 7.066112 4.246869 4.255380 0.000000 3.985907 1.763593 4.940761 5.586931 4.964000 4.332401 5.237221 5.090606 2.814342 6.591867 2.390314 2.386663 7.646468 1.388024 1.388364 4.521377 0.000000 6.060867 6.837260 2.095523 1.322465 1.361319 4.172075 5.650555 3.496809 4.286945 6.149687 5.119181 4.101189 7.658735 5.709466 4.800092 2.098244 5.552004 0.000000 4.292432 6.425411 2.691493 2.875186 4.429484 1.092974 2.135358 2.126460 2.096110 2.591059 3.423718 2.481771 4.071414 4.545374 3.872191 3.737459 4.700117 3.933914 0.000000 3.407409 6.563847 4.623436 5.296998 6.444402 2.162089 1.094750 3.457057 2.649774 2.153822 3.183412 3.573935 2.774389 4.330554 4.630098 5.425166 4.923053 6.307070 2.626977 0.000000 2.778034 7.243138 4.075383 5.001619 6.086676 2.181659 1.093055 2.664918 3.057936 2.156861 3.315579 4.341988 2.745862 4.661307 5.451750 4.888573 5.560444 6.067007 3.026185 1.753007 0.000000 2.770881 6.802889 2.060355 3.309302 3.928593 2.192548 2.842327 1.088940 2.845802 3.765414 3.079475 4.027577 4.875732 4.328793 5.058777 2.654770 5.160601 4.142460 3.052069 3.702618 2.534445 0.000000 4.293101 7.852622 2.073153 2.661023 4.238510 2.175696 2.759551 1.089153 3.471475 2.941549 4.271683 4.366327 4.234930 5.569606 5.642719 3.296055 6.131195 3.867776 2.452257 3.809063 2.875415 1.765076 0.000000 5.096227 8.841046 4.156063 4.463722 6.317905 2.788494 2.166582 2.946320 4.278276 1.095397 5.169248 5.142751 2.157152 6.527557 6.504957 5.407769 7.080916 5.769621 2.786968 3.062451 2.530034 3.485666 2.293071 0.000000 5.445871 8.292062 4.730999 4.844203 6.700895 2.792084 2.156187 3.703993 4.004373 1.096126 5.078688 4.531185 2.161487 6.287866 5.845510 5.926606 6.592806 6.070460 2.391146 2.484152 3.056866 4.419534 3.425222 1.755643 0.000000 4.911557 4.865460 3.477975 3.434277 4.171771 2.662918 3.848094 3.649639 2.142073 4.583337 3.363030 1.083762 5.934096 3.855117 2.133161 3.912820 3.364849 3.844669 2.171109 3.835614 4.691708 4.411746 4.316011 4.941750 4.169843 0.000000 5.189282 9.579113 6.100749 6.726909 8.263453 4.243312 2.809739 4.669503 5.380526 2.177484 5.803347 6.463532 1.094923 7.099101 7.656648 7.147342 7.913723 7.970190 4.619834 3.151710 2.565700 4.715596 4.306963 2.517088 3.077618 6.538806 0.000000 5.529080 9.067672 6.510269 6.990291 8.563630 4.244819 2.797545 5.184683 5.161599 2.177246 5.717870 5.984111 1.095056 6.873192 7.099334 7.550901 7.473761 8.195301 4.392143 2.581994 3.083703 5.445692 5.008519 3.074257 2.525679 5.973638 1.768049 0.000000 6.508432 10.281680 6.586374 6.875404 8.730623 4.738733 3.497380 5.303951 5.996235 2.180754 6.740817 6.802785 1.093959 8.019860 8.071709 7.790505 8.595238 8.173638 4.703796 3.773053 3.760277 5.677038 4.770208 2.501999 2.502905 6.601460 1.768568 1.768815 0.000000 2.789135 2.863793 5.418712 6.453162 5.714696 4.754671 5.297997 5.255575 3.427013 6.819573 2.154174 3.852713 7.632130 1.081315 3.401922 4.907295 2.153728 6.547863 5.518531 5.022870 5.192762 4.880843 6.307282 7.281236 7.147126 4.936409 7.606674 7.471880 8.686972 0.000000 5.625132 2.883108 5.125230 5.235507 4.925074 4.661486 5.759766 5.537946 3.429942 6.783276 3.857779 2.154237 7.993555 3.402718 1.082183 4.921011 2.154815 5.089894 4.516323 5.477542 6.416409 6.000110 6.422347 7.245888 6.446506 2.461585 8.513702 7.839001 8.772442 4.298981 0.000000 3.605444 5.576700 2.128524 3.233596 2.154902 3.668562 4.890938 2.838626 3.319574 5.982110 3.232295 3.898704 7.243196 3.770668 4.365513 1.078446 4.291726 3.155629 4.265142 5.466935 4.799011 2.558366 3.725522 5.778001 6.362193 4.443027 7.195648 7.675132 8.060774 4.236764 5.152851 0.000000 7.106761 7.408175 3.135579 2.101100 2.152660 5.061644 6.527199 4.484183 5.172972 6.897747 6.071408 4.778408 8.419595 6.573617 5.378597 3.140374 6.248004 1.078838 4.657012 7.153186 7.025008 5.191434 4.742019 6.500337 6.693114 4.356200 8.807240 8.955522 8.851544 7.435542 5.470466 4.169287 0.000000 C13H15Cl2N3 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 0 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3911580 0.2510802 0.1892578 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= 853 RedAO= T EigKep= 1.09D-06 NBF= 853 NBsUse= 850 1.00D-06 EigRej= 5.61D-07 NBFU= 850 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= 948 948 948 948 948 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1589.34500292171 -1589.39533342013 -0.050330498420 -1589.39525331695 0.000080103180 -1589.39565710538 -0.000403788421 -1589.39568664621 -0.000029540836 -1589.39568909486 -0.000002448643 -1589.39568944220 -0.000000347346 -1589.39568945712 -0.000000014921 -1589.39568946144 -0.000000004315 -1589.39568946192 -0.000000000480 -1589.39568946165 0.000000000263 -1589.39568946166 -0.000000000008 -1589.39568946 12 1.583966439348e+03 -6.843890224906e+03 2.118674937289e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2829283964 LenY= 2828359482 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. PT23944.500S Wed Jul 28 01:01:52 2021 GINC-DEPAZ08 PAULAPLA 28-Jul-2021 0 Single Point penconazole CONF26 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1589.3956895 RMSD=5.378e-09 Dipole=-1.2924447,1.2436898,-0.0266699 Quadrupole=-0.2354083,-9.025227,9.2606353,-0.1367491,1.9682502,0.3018586 PG=C01 [X(C13H15Cl2N3)] 0 -0.0891915384 1.445766758 -2.2560143307 0 4.5015498006 0.8012676825 0.4881943169 0 -1.3240763183 -2.0370362459 -0.1843438796 0 -1.619217299 -2.7611241607 0.9297429838 0 0.2482453993 -3.5637035488 -0.0618587257 0 -1.5779449621 0.3657539291 0.4005532557 0 -2.3988315953 1.6431802915 0.1117855249 0 -2.0291591948 -0.7997300176 -0.5060680056 0 -0.0672848248 0.5406269101 0.3656701681 0 -3.7753615028 1.6310480438 0.7871630055 0 0.6830372523 0.9798486372 -0.733256448 0 0.665447234 0.1781887457 1.5053151412 0 -4.5838658742 2.8910755197 0.4727908557 0 2.0730376075 1.0671460793 -0.7103603622 0 2.0526491473 0.2505842816 1.5681345259 0 -0.2034173383 -2.5178774938 -0.7457454181 0 2.7414047025 0.698290509 0.4488808848 0 -0.6543395978 -3.6652381517 0.952153596 0 -1.8124094547 0.0645405499 1.4247063416 0 -1.8355892627 2.5113491592 0.4688831413 0 -2.526726886 1.7777171681 -0.9653924193 0 -1.8362346177 -0.5880841745 -1.5566760247 0 -3.0963618811 -0.9802137748 -0.3845807719 0 -4.3393118538 0.7478355835 0.4681175045 0 -3.6410096737 1.5391595635 1.8711364531 0 0.1248924071 -0.1791793232 2.3740085944 0 -4.7609749109 2.9860254683 -0.6035335285 0 -4.053485952 3.7903988397 0.8030366792 0 -5.5573122634 2.8745500904 0.9716654464 0 2.6164901051 1.4107491099 -1.5797497387 0 2.5807458043 -0.0394645956 2.4670813141 0 0.2325074561 -2.0912115645 -1.635111052 0 -0.604389197 -4.4234943277 1.7179500694