Gaussian 16 GINC-DEPAZ01 PAULAPLA Optimization myclobutanil CONF10 water EM64L-G16RevC.01 27-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 37 37 76 76 550 (5D, 7F) 6-311+G(d,p) 105 105 C1[X(C15H17ClN4)] C1[X(C15H17ClN4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 271.64029999999985 0 1 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2588679/Gau-1224.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2588679/" chk=/home/paulapla/almacen/ADAMA/censo_results/myclobutanil/water/CONF10/opt-b3 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization myclobutanil CONF10 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 13 13 14 14 15 15 15 16 16 17 17 18 20 19 3 8 18 20 18 20 12 7 8 10 12 9 21 22 23 24 11 25 26 13 14 15 27 28 16 29 17 30 31 32 33 19 34 19 35 36 37 1.7312 1.3361 1.4408 1.3351 1.3063 1.3101 1.3465 1.1516 1.5478 1.5495 1.5226 1.4645 1.5234 1.0923 1.0921 1.0884 1.088 1.524 1.0937 1.0945 1.3885 1.3928 1.5203 1.0937 1.0938 1.3882 1.082 1.3833 1.0822 1.0905 1.0915 1.0915 1.3824 1.0812 1.3865 1.0811 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 3 3 8 2 18 7 7 7 8 8 10 6 6 6 9 9 21 2 2 2 6 6 23 7 7 7 11 11 25 6 6 13 9 9 9 15 15 27 10 10 16 10 10 17 11 11 11 31 31 32 13 13 19 14 14 19 2 2 4 1 1 16 3 3 4 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 8 18 18 20 20 8 10 12 10 12 12 9 21 22 21 22 22 6 23 24 23 24 24 11 25 26 25 26 26 13 14 14 15 27 28 27 28 28 16 29 29 17 30 30 31 32 33 32 33 33 19 34 34 19 35 35 4 36 36 16 17 17 4 37 37 121.5317 109.6345 128.5728 102.3743 102.0114 110.0999 110.8122 107.5767 110.4573 107.6179 110.1822 115.641 107.6666 107.4833 109.8539 109.2046 106.5969 112.8824 108.7452 107.5978 110.6339 109.3332 107.4614 111.3279 110.4808 110.4371 108.8493 109.0346 106.5765 122.5987 118.8829 118.5017 112.5237 109.3238 109.3712 109.6367 109.5533 106.2351 121.0892 121.1397 117.7708 121.152 120.8543 117.9925 111.3786 111.318 111.3573 107.5056 107.5206 107.5561 119.2125 119.8586 120.9289 119.1798 120.0169 120.8023 110.5084 123.3153 126.1624 119.6274 119.5101 120.8625 115.4696 121.4106 123.1172 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A66 A67 5 5 12 12 6 6 4 4 -1 -2 180.1443 estimate D2E/DX2|estimate D2E/DX2 182.1314 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 8 18 3 3 3 18 18 18 3 3 8 8 2 2 20 20 18 18 8 8 8 10 10 10 12 12 12 7 7 7 10 10 10 12 12 12 7 7 8 8 12 12 6 6 6 21 21 21 22 22 22 7 7 7 25 25 25 26 26 26 6 6 14 14 6 6 13 13 9 9 9 27 27 27 28 28 28 10 10 29 29 10 10 30 30 13 13 34 34 14 14 35 35 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 3 3 8 8 8 8 8 8 18 18 18 18 20 20 18 18 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 6 23 24 6 23 24 4 36 4 36 4 37 2 36 3 37 9 21 22 9 21 22 9 21 22 2 23 24 2 23 24 2 23 24 13 14 13 14 13 14 11 25 26 11 25 26 11 25 26 15 27 28 15 27 28 15 27 28 16 29 16 29 17 30 17 30 31 32 33 31 32 33 31 32 33 19 34 19 34 19 35 19 35 1 17 1 17 1 16 1 16 -175.0158 -0.4103 97.3209 -139.5075 -23.3994 -76.1759 46.9957 163.1038 0.4222 179.1457 174.5393 -6.7372 0.2833 -179.1553 -0.2279 -178.9066 -0.0424 179.3856 -57.8124 178.9408 64.4459 179.6906 56.4437 -58.0512 59.1884 -64.0584 -178.5534 -169.5259 68.3575 -49.8005 -46.82 -168.9365 72.9055 73.499 -48.6176 -166.7756 -123.2494 58.2589 114.4617 -64.03 -4.3081 177.2001 -176.8937 62.0374 -55.6199 -54.8057 -175.8746 66.4681 61.7687 -59.3002 -176.9575 -178.8294 59.1013 -56.8329 -56.8107 -178.88 65.1858 59.0815 -62.9878 -178.922 -179.0282 1.1827 -0.531 179.6799 179.128 -0.4608 0.5739 -179.0149 179.9148 59.9465 -60.0714 -58.1932 -178.1615 61.8206 58.0214 -61.9468 178.0353 0.2231 -179.7527 -179.9809 0.0433 -0.3067 -179.9351 179.2936 -0.3349 -179.9814 0.0564 -0.0059 -179.9681 -179.9772 -0.0149 -0.3517 179.6106 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 570 A 550 A 873 570 1630.5792330028 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 550 RedAO= T EigKep= 1.10D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 5.97D-07 NBFU= 548 Berny optimization. local minimum Step number 51 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00169 0.00303 0.00396 0.00465 0.00492 0.00629 0.00670 0.01137 0.01516 0.01859 0.02131 0.02202 0.02277 0.02284 0.02291 0.02318 0.02351 0.02619 0.02662 0.03395 0.03621 0.03681 0.04761 0.04860 0.04870 0.04928 0.05129 0.05299 0.05561 0.05612 0.06399 0.06891 0.07477 0.08145 0.08352 0.08461 0.08697 0.08823 0.09235 0.09439 0.11742 0.12215 0.12468 0.12621 0.15255 0.15723 0.15877 0.15932 0.15978 0.16000 0.16009 0.16052 0.16236 0.17840 0.19171 0.21135 0.21419 0.21843 0.22228 0.22611 0.23316 0.24561 0.24684 0.24995 0.25973 0.26806 0.28359 0.29256 0.29980 0.30322 0.30648 0.31416 0.32536 0.34236 0.34372 0.34379 0.34428 0.34560 0.34613 0.34641 0.34723 0.34773 0.35044 0.35171 0.35778 0.35846 0.35854 0.35992 0.36151 0.36257 0.36277 0.37225 0.42611 0.43671 0.44776 0.46729 0.47697 0.48742 0.49045 0.49239 0.51136 0.54145 0.59860 0.64589 1.33380 -4.17773226e-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 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 3.33855 2.57613 2.75020 2.54266 2.49506 2.50678 2.57555 2.18231 2.94946 2.96018 2.90451 2.77825 2.89427 2.06656 2.06272 2.05621 2.05624 2.89566 2.06908 2.07045 2.64072 2.64274 2.89069 2.07180 2.07188 2.63219 2.04699 2.63121 2.04440 2.06725 2.06921 2.06919 2.62426 2.04526 2.62715 2.04558 2.03743 2.03861 2.12497 1.90957 2.24051 1.79190 1.79191 1.90675 1.96065 1.87502 1.91124 1.89511 1.91375 2.02349 1.87245 1.87314 1.91522 1.90143 1.87223 1.97850 1.88656 1.87823 1.92682 1.88716 1.90505 1.94740 1.92590 1.92287 1.89971 1.90245 1.86337 2.11393 2.09644 2.06968 1.96386 1.90500 1.90628 1.91384 1.91366 1.85817 2.11546 2.10429 2.06336 2.11166 2.10848 2.06294 1.94403 1.93772 1.93743 1.88132 1.88139 1.87927 2.07419 2.10074 2.10824 2.07731 2.10019 2.10567 1.92675 2.14426 2.21206 2.08267 2.08248 2.11802 2.00456 2.12478 2.15382 3.15802 3.16330 -3.02698 -0.01140 1.64014 -2.50119 -0.44583 -1.34967 0.79218 2.84755 0.01371 3.14006 3.01856 -0.13827 0.00574 -3.12792 -0.00945 -3.13506 0.00211 3.13562 -1.08831 3.04821 1.04093 3.07037 0.92371 -1.08357 0.96433 -1.18234 3.09357 -3.00465 1.15912 -0.92379 -0.85058 -2.97000 1.23028 1.23858 -0.88084 -2.96375 -2.50140 0.72647 1.65985 -1.39547 -0.41783 2.81003 -3.08710 1.08181 -0.97143 -0.96305 -3.07732 1.15263 1.08193 -1.03235 -3.08559 -3.13540 1.01907 -1.00601 -1.00595 -3.13467 1.12344 1.02029 -1.10843 -3.13351 -3.06383 0.06398 -0.00722 3.12060 3.06664 -0.05965 0.00915 -3.11714 -3.14038 1.04603 -1.04374 -1.01669 -3.11346 1.07996 1.01759 -1.07918 3.11424 0.00257 3.13869 -3.12556 0.01056 -0.00641 3.14148 3.12028 -0.01502 3.13863 0.00031 0.00254 -3.13578 -3.13674 0.00158 -0.00146 3.13686 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 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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-0.00010 0.00017 0.00015 0.00008 0.00099 0.00119 0.00092 0.00125 0.00144 0.00118 0.00090 0.00109 0.00082 -0.00378 -0.00377 -0.00396 -0.00396 -0.00372 -0.00371 -0.00053 -0.00049 -0.00051 -0.00051 -0.00047 -0.00050 -0.00038 -0.00034 -0.00036 0.00022 0.00022 0.00016 0.00020 0.00019 0.00013 0.00027 0.00026 0.00020 0.00032 -0.00010 0.00032 -0.00010 -0.00026 -0.00022 -0.00022 -0.00018 0.00005 0.00005 0.00007 0.00006 0.00006 0.00008 0.00013 0.00013 0.00016 -0.00023 -0.00027 0.00018 0.00014 0.00004 0.00004 -0.00000 0.00000 0.00014 0.00003 0.00018 0.00007 -0.00005 0.00006 -0.00005 0.00006 0.00002 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00002 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 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00002 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00002 0.00001 0.00000 0.00006 0.00005 0.00005 0.00005 0.00005 0.00004 0.00006 0.00006 0.00006 -0.00003 -0.00004 -0.00003 -0.00001 -0.00003 -0.00002 -0.00003 -0.00004 -0.00003 -0.00008 -0.00002 -0.00009 -0.00003 -0.00009 -0.00003 0.00011 0.00012 0.00012 0.00011 0.00012 0.00012 0.00011 0.00012 0.00012 0.00003 0.00003 0.00003 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00006 0.00004 0.00000 -0.00001 -0.00006 -0.00007 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 3.33856 2.57613 2.75020 2.54265 2.49505 2.50679 2.57554 2.18231 2.94946 2.96018 2.90452 2.77825 2.89427 2.06656 2.06272 2.05621 2.05624 2.89566 2.06908 2.07045 2.64073 2.64274 2.89069 2.07180 2.07189 2.63219 2.04699 2.63121 2.04440 2.06725 2.06921 2.06919 2.62426 2.04526 2.62715 2.04558 2.03743 2.03861 2.12496 1.90957 2.24052 1.79190 1.79192 1.90675 1.96066 1.87501 1.91124 1.89512 1.91374 2.02349 1.87245 1.87315 1.91522 1.90143 1.87223 1.97850 1.88656 1.87822 1.92683 1.88716 1.90503 1.94740 1.92589 1.92288 1.89970 1.90245 1.86337 2.11391 2.09645 2.06968 1.96386 1.90500 1.90628 1.91384 1.91366 1.85817 2.11546 2.10429 2.06336 2.11167 2.10848 2.06294 1.94403 1.93772 1.93743 1.88132 1.88138 1.87927 2.07419 2.10073 2.10825 2.07731 2.10018 2.10567 1.92675 2.14427 2.21205 2.08267 2.08248 2.11803 2.00456 2.12478 2.15382 3.15801 3.16329 -3.02696 -0.01139 1.64014 -2.50118 -0.44583 -1.34966 0.79221 2.84755 0.01371 3.14007 3.01855 -0.13827 0.00573 -3.12792 -0.00945 -3.13508 0.00212 3.13562 -1.08826 3.04826 1.04098 3.07042 0.92375 -1.08353 0.96439 -1.18228 3.09362 -3.00468 1.15907 -0.92383 -0.85059 -2.97002 1.23026 1.23855 -0.88088 -2.96378 -2.50147 0.72645 1.65976 -1.39550 -0.41792 2.81000 -3.08699 1.08193 -0.97131 -0.96293 -3.07720 1.15275 1.08204 -1.03223 -3.08547 -3.13537 1.01910 -1.00597 -1.00593 -3.13465 1.12346 1.02030 -1.10841 -3.13349 -3.06377 0.06403 -0.00722 3.12058 3.06659 -0.05972 0.00915 -3.11715 -3.14037 1.04604 -1.04373 -1.01668 -3.11345 1.07997 1.01760 -1.07917 3.11425 0.00257 3.13869 -3.12554 0.01057 -0.00641 3.14148 3.12028 -0.01501 3.13863 0.00031 0.00254 -3.13578 -3.13673 0.00159 -0.00146 3.13686 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000411 0.000098 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.439854e-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 R35 R36 R37 R38 1 2 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 13 13 14 14 15 15 15 16 16 17 17 18 20 19 3 8 18 20 18 20 12 7 8 10 12 9 21 22 23 24 11 25 26 13 14 15 27 28 16 29 17 30 31 32 33 19 34 19 35 36 37 1.7667 1.3632 1.4553 1.3455 1.3203 1.3265 1.3629 1.1548 1.5608 1.5665 1.537 1.4702 1.5316 1.0936 1.0915 1.0881 1.0881 1.5323 1.0949 1.0956 1.3974 1.3985 1.5297 1.0963 1.0964 1.3929 1.0832 1.3924 1.0819 1.0939 1.095 1.095 1.3887 1.0823 1.3902 1.0825 1.0782 1.0788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 3 3 8 2 18 7 7 7 8 8 10 6 6 6 9 9 21 2 2 2 6 6 23 7 7 7 11 11 25 6 6 13 9 9 9 15 15 27 10 10 16 10 10 17 11 11 11 31 31 32 13 13 19 14 14 19 2 2 4 1 1 16 3 3 4 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 8 18 18 20 20 8 10 12 10 12 12 9 21 22 21 22 22 6 23 24 23 24 24 11 25 26 25 26 26 13 14 14 15 27 28 27 28 28 16 29 29 17 30 30 31 32 33 32 33 33 19 34 34 19 35 35 4 36 36 16 17 17 4 37 37 121.7518 109.4101 128.3718 102.6681 102.6692 109.2485 112.3369 107.4309 109.506 108.582 109.65 115.9374 107.2834 107.323 109.7338 108.9441 107.2711 113.3596 108.0918 107.6145 110.3989 108.1262 109.1511 111.5776 110.3457 110.1721 108.8452 109.0022 106.7635 121.1192 120.1169 118.5841 112.5207 109.1482 109.2219 109.6551 109.6446 106.4656 121.2069 120.5669 118.2216 120.9895 120.8071 118.1978 111.3849 111.0232 111.0063 107.7919 107.7955 107.6741 118.8426 120.3634 120.7932 119.0213 120.3318 120.6459 110.3944 122.8572 126.7419 119.3284 119.3176 121.3537 114.8527 121.7409 123.4047 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A66 5 12 6 4 -1 180.941 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 8 18 3 3 3 18 18 18 3 3 8 8 2 2 20 20 18 18 8 8 8 10 10 10 12 12 12 7 7 7 10 10 10 12 12 12 7 7 8 8 12 12 6 6 6 21 21 21 22 22 22 7 7 7 25 25 25 26 26 26 6 6 14 14 6 6 13 13 9 9 9 27 27 27 28 28 28 10 10 29 29 10 10 30 30 13 13 34 34 14 14 35 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 3 3 8 8 8 8 8 8 18 18 18 18 20 20 18 18 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 20 20 6 23 24 6 23 24 4 36 4 36 4 37 2 36 3 37 9 21 22 9 21 22 9 21 22 2 23 24 2 23 24 2 23 24 13 14 13 14 13 14 11 25 26 11 25 26 11 25 26 15 27 28 15 27 28 15 27 28 16 29 16 29 17 30 17 30 31 32 33 31 32 33 31 32 33 19 34 19 34 19 35 19 35 1 17 1 17 1 16 1 -173.433 -0.6531 93.9734 -143.3076 -25.544 -77.3303 45.3888 163.1524 0.7856 179.9123 172.9509 -7.9225 0.3288 -179.2165 -0.5412 -179.6257 0.1209 179.6577 -62.3556 174.6495 59.6408 175.9194 52.9246 -62.0841 55.2518 -67.7431 177.2482 -172.1538 66.4125 -52.9295 -48.7345 -170.1683 70.4897 70.9655 -50.4682 -169.8103 -143.3196 41.6234 95.1024 -79.9546 -23.9399 161.0031 -176.8779 61.983 -55.6589 -55.1785 -176.3176 66.0406 61.9898 -59.1493 -176.7912 -179.645 58.3886 -57.6399 -57.6368 -179.6032 64.3683 58.4582 -63.5082 -179.5367 -175.5448 3.666 -0.4138 178.797 175.7058 -3.4177 0.5245 -178.599 -179.9308 59.9332 -59.8016 -58.2521 -178.3881 61.8771 58.3038 -61.8322 178.433 0.1475 179.8339 -179.0813 0.6051 -0.3671 179.9934 178.7786 -0.8608 179.8305 0.018 0.1455 -179.6669 -179.7219 0.0906 -0.0836 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0415638700 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.392887 0.000000 5.788553 1.336146 0.000000 6.721542 2.173553 2.243276 0.000000 7.438907 3.805066 4.979299 4.708804 0.000000 6.032903 2.492657 3.356877 4.318653 2.615670 0.000000 6.734882 3.827315 4.606189 5.809822 3.411647 1.547827 0.000000 6.705628 1.440830 2.423814 3.574312 3.407944 1.549541 2.538765 0.000000 8.247767 4.460978 5.438191 6.451190 3.662854 2.599481 1.523413 3.062639 0.000000 4.511042 2.861035 3.189890 4.304010 3.467881 1.522615 2.527619 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4.385860 4.858495 4.899129 4.420403 4.304411 0.000000 11.376473 7.908514 8.889016 9.901923 6.673202 6.084828 4.709528 6.486119 3.500348 7.278866 2.181054 6.303707 8.432225 7.500360 1.093941 9.599792 8.784119 8.617783 9.738628 9.979510 4.841199 4.878225 6.019319 6.458145 3.765881 3.772846 2.504913 2.505097 8.567676 6.847770 0.000000 11.047553 6.728446 7.756811 8.679915 6.013060 5.346202 4.226802 5.367575 2.809929 6.712578 2.177315 5.595843 7.865342 7.056935 1.094977 9.114800 8.420083 7.394245 9.341146 8.803168 4.736431 4.399338 4.718490 5.357749 2.574598 3.130791 3.077387 2.522620 7.933835 6.434849 1.768533 0.000000 11.022437 7.062488 8.208653 8.860987 5.326069 5.322701 4.229542 5.746342 2.808647 6.670881 2.177098 5.179869 7.650895 7.213506 1.094969 8.928688 8.552147 7.542311 9.311005 9.150964 4.414005 4.755348 5.139596 6.003714 3.116781 2.582772 2.522791 3.077184 7.580602 6.774550 1.768567 1.768035 0.000000 2.873726 4.871840 4.588809 4.781583 5.223292 4.707605 5.888968 5.411792 7.212666 3.410263 8.353247 4.813768 2.153045 3.870756 9.682216 1.082304 3.404360 4.967420 2.153777 4.512742 5.740280 6.169734 6.318928 5.830520 7.606381 7.227795 8.219316 8.545594 2.452325 4.952176 10.502046 10.008865 9.729501 0.000000 2.872382 5.439052 4.861355 6.651432 6.838033 4.695521 4.989444 5.241819 6.481816 3.408976 7.098486 5.839326 3.866667 2.152388 8.597722 3.403297 1.082477 6.461007 2.153755 5.702185 4.910445 4.479726 6.285240 4.837616 6.807354 7.111731 7.047975 6.729157 4.949569 2.450344 9.150526 8.866323 9.112020 4.298413 0.000000 7.699827 2.132367 3.237823 2.152504 3.102161 3.467993 4.795081 2.847114 5.024635 4.154897 6.553811 2.992255 4.063715 5.345636 7.205784 5.190183 6.252257 1.078163 6.169458 3.157078 5.460745 5.374496 2.723336 3.822228 4.746264 4.737221 7.016416 7.022387 3.456392 5.792685 8.286727 7.051638 7.044948 5.517933 7.213626 0.000000 5.739192 3.135775 2.098971 2.154131 6.352375 5.252897 6.648782 4.481301 7.562901 4.754905 8.948429 5.736670 4.407101 5.137202 9.987499 4.492768 5.216949 3.141603 4.900867 1.078784 7.259213 6.632285 5.167108 4.644881 7.265966 7.777181 9.386678 8.963132 4.518865 5.732817 10.957164 9.795878 10.186790 4.680644 5.864682 4.169872 0.000000 C15H17ClN4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4173040 0.1961066 0.1538491 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= 566 566 566 566 566 MxSgAt= 37 MxSgA2= 37. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1612.5162356668 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0407745225 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 570 A 550 A 550 873 570 76 76 1611.4146640009 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0411815654 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 570 A 550 A 550 873 570 76 76 1616.4823898525 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0412480715 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 570 A 550 A 550 873 570 76 76 1615.3185778660 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0411388752 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 570 A 550 A 550 873 570 76 76 1616.3320465333 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0412682061 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 570 A 550 A 550 873 570 76 76 1617.4764833070 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0414344338 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 570 A 550 A 550 873 570 76 76 1617.2518882021 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0413312906 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 570 A 550 A 550 873 570 76 76 1620.5607052944 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0416512211 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 570 A 550 A 550 873 570 76 76 1620.4682005515 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0416525223 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 570 A 550 A 550 873 570 76 76 1620.9490246835 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0417046436 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 570 A 550 A 550 873 570 76 76 1620.4595309204 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0416678871 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 570 A 550 A 550 873 570 76 76 1620.4660937875 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0416826157 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 570 A 550 A 550 873 570 76 76 1621.6223087446 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0418378902 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 570 A 550 A 550 873 570 76 76 1622.6284417200 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0420210452 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 570 A 550 A 550 873 570 76 76 1621.2989535398 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0418053662 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 570 A 550 A 550 873 570 76 76 1620.6163292455 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0417025568 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 570 A 550 A 550 873 570 76 76 1620.6454624154 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0417037028 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 570 A 550 A 550 873 570 76 76 1620.6255575221 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0416991791 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 570 A 550 A 550 873 570 76 76 1624.2969351297 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0423652743 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 570 A 550 A 550 873 570 76 76 1621.7888109490 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0418914761 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 570 A 550 A 550 873 570 76 76 1621.0987359975 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0417756097 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 570 A 550 A 550 873 570 76 76 1620.6691372258 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0417077838 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 570 A 550 A 550 873 570 76 76 1625.5153305193 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0426495990 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 570 A 550 A 550 873 570 76 76 1623.1229152206 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0421621386 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 570 A 550 A 550 873 570 76 76 1619.6557496657 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0411876911 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 570 A 550 A 550 873 570 76 76 1621.0937776643 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0417737430 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 570 A 550 A 550 873 570 76 76 1626.8295959228 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0425273372 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 570 A 550 A 550 873 570 76 76 1622.1750346368 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0419308075 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 570 A 550 A 550 873 570 76 76 1623.1697149815 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0420444297 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 570 A 550 A 550 873 570 76 76 1621.9219133115 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0418831276 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 570 A 550 A 550 873 570 76 76 1621.3363366683 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0418051705 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 570 A 550 A 550 873 570 76 76 1621.3385036312 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0420394100 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 570 A 550 A 550 873 570 76 76 1619.6259754348 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0417292011 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 570 A 550 A 550 873 570 76 76 1620.9009392814 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0418497971 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 570 A 550 A 550 873 570 76 76 1621.1519599392 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0418126221 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 570 A 550 A 550 873 570 76 76 1621.2475643502 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0418085540 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 570 A 550 A 550 873 570 76 76 1621.3743320094 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0418341119 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 570 A 550 A 550 873 570 76 76 1622.2973774535 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0419329690 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 570 A 550 A 550 873 570 76 76 1623.2830766903 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0420217675 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 570 A 550 A 550 873 570 76 76 1621.7283978648 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0418667942 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 570 A 550 A 550 873 570 76 76 1621.4668334571 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0418377857 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 570 A 550 A 550 873 570 76 76 1621.3819122297 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0418300862 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 570 A 550 A 550 873 570 76 76 1621.0041815962 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0418300746 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 570 A 550 A 550 873 570 76 76 1621.3202153754 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0418363079 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 570 A 550 A 550 873 570 76 76 1621.3641351655 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0418326232 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 570 A 550 A 550 873 570 76 76 1621.3585886694 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0418390340 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 570 A 550 A 550 873 570 76 76 1621.4417619026 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0418504259 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 570 A 550 A 550 873 570 76 76 1621.4747139442 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0418555807 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 570 A 550 A 550 873 570 76 76 1621.3773395807 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0418416949 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 570 A 550 A 550 873 570 76 76 1621.4744775265 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0418547071 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= 550 RedAO= T EigKep= 1.21D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 6.91D-07 NBFU= 548 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= 565 565 565 565 565 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1260.81010822376 -1261.01230849662 -0.202200272859 -1261.25912311584 -0.246814619219 -1261.28291566352 -0.023792547687 -1261.30538524647 -0.022469582944 -1261.30617841658 -0.000793170113 -1261.30627816847 -0.000099751895 -1261.30628434269 -0.000006174213 -1261.30628501760 -0.000000674908 -1261.30628511345 -0.000000095859 -1261.30628511812 -0.000000004668 -1261.30628511881 -0.000000000692 -1261.30628511882 -0.000000000003 -1261.30628511880 0.000000000018 -1261.30628511878 0.000000000016 -1261.30628512 15 1.257233474346e+03 -6.214500126797e+03 2.065414924422e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830489951 LenY= 2830164481 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. -1.98679303e+00 -1.32362010e+00 -1.61521727e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 17 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012993777 0.008655269 0.000037413 0.011990481 -0.001600178 0.002077325 -0.005679467 0.009868030 -0.014727498 -0.010479032 -0.009123552 0.007141017 0.001877395 -0.002240863 0.006426281 0.000760971 0.000323638 0.003150421 0.002054057 0.003395486 -0.002358285 0.008236119 -0.001367593 -0.006501219 0.001140613 -0.001443998 -0.000008283 0.000356609 0.001021912 -0.000139535 0.000475299 0.001906195 -0.000382643 -0.000576472 0.000421875 -0.001921532 0.000667219 -0.002078844 0.004758805 0.002822669 0.001101403 -0.005106558 0.003462566 -0.000616548 -0.000483609 -0.002148767 -0.000263477 0.004800213 -0.000877060 0.002058066 -0.004349650 0.012163742 -0.005000788 0.010563278 0.006305508 -0.004188862 -0.000233774 -0.017962177 -0.002265315 -0.004352794 -0.000044420 0.000447645 0.001258361 -0.000427575 -0.000371614 -0.000426305 -0.000382347 -0.000531209 0.001222743 -0.000682321 0.001498130 0.000290755 -0.000250398 -0.000482647 -0.000753459 -0.000142319 -0.000419487 0.001104040 -0.000087976 0.001207294 0.001419317 -0.000682333 0.000681778 -0.001638871 0.000812404 -0.000898907 0.000002810 0.000572184 -0.000842198 -0.000021633 0.001840925 0.001575435 -0.000572918 -0.000490053 -0.001697110 -0.001680278 0.000185798 -0.001068909 0.002192526 -0.001063144 0.000468665 0.000518378 -0.000790832 0.000741546 -0.000630208 0.000599046 0.001036052 -0.000564692 -0.000563136 0.000093681 -0.000109940 0.017962177 0.004296806 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1261.30965083247 -1261.30971212348 -0.000061291013 -1261.30971247764 -0.000000354158 -1261.30971276156 -0.000000283920 -1261.30971278318 -0.000000021627 -1261.30971279052 -0.000000007338 -1261.30971279122 -0.000000000701 -1261.30971279134 -0.000000000118 -1261.30971279131 0.000000000028 -1261.30971279130 0.000000000014 -1261.30971279 10 1.256649047220e+03 -6.195894327228e+03 2.056494920970e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830489951 LenY= 2830164481 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) PT331410.400S Tue Jul 27 18:51:22 2021 -2.08798464e+00 -1.29594660e+00 -1.66661562e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1261.3097128 5.492E-9 4.113E-6 1.9455968,-2.099609,0.1540123,-1.4229855,-7.5239465,2.2579042 C01 [X(C15H17Cl1N4)] 2.173121 0.7234436 -1.889693 -0.000005711 -0.000003288 0.000002094 0.000000326 -0.000004589 0.000006451 0.000001771 -0.000005879 0.000008721 0.000002721 -0.000000477 0.000007160 0.000004878 0.000005098 0.000001921 -0.000000729 -0.000000839 -0.000002700 -0.000001700 0.000000222 -0.000002902 -0.000002130 0.000000113 0.000005328 0.000000176 0.000003577 -0.000003004 0.000002851 0.000001096 0.000001436 -0.000002231 0.000002749 -0.000006143 0.000003533 0.000003329 0.000000636 0.000002957 -0.000001246 0.000001722 -0.000004836 -0.000002048 -0.000002168 -0.000001632 0.000004816 -0.000007793 -0.000002958 0.000000702 0.000002156 -0.000004022 -0.000002621 -0.000001411 0.000006063 0.000002106 0.000003551 0.000001404 -0.000006664 0.000003066 0.000004549 -0.000005501 0.000010967 -0.000001087 0.000002895 -0.000004868 -0.000002419 -0.000001057 -0.000003100 0.000002342 -0.000000406 0.000001064 -0.000000909 -0.000003502 0.000001145 -0.000000535 0.000001827 -0.000003031 0.000002084 0.000003504 -0.000003312 -0.000001790 0.000004618 -0.000008494 -0.000003616 0.000001746 -0.000007573 0.000003368 0.000000643 0.000003024 -0.000004087 -0.000003387 -0.000001276 -0.000001852 0.000005152 -0.000009951 -0.000000943 0.000003432 -0.000006388 0.000000930 0.000006586 -0.000007160 0.000002561 -0.000001498 0.000004136 -0.000005561 -0.000005995 -0.000001002 0.000005098 0.000000760 0.000007391 0.000001139 -0.000005976 0.000010308 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-DEPAZ01 PAULAPLA Optimization myclobutanil CONF10 water EM64L-G16RevC.01 105 C1[X(C15H17ClN4)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization myclobutanil CONF10 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/myclobutanil/water/CONF10/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 13 13 14 14 15 15 15 16 16 17 17 18 20 19 3 8 18 20 18 20 12 7 8 10 12 9 21 22 23 24 11 25 26 13 14 15 27 28 16 29 17 30 31 32 33 19 34 19 35 36 37 1.7667 1.3632 1.4553 1.3455 1.3203 1.3265 1.3629 1.1548 1.5608 1.5665 1.537 1.4702 1.5316 1.0936 1.0915 1.0881 1.0881 1.5323 1.0949 1.0956 1.3974 1.3985 1.5297 1.0963 1.0964 1.3929 1.0832 1.3924 1.0819 1.0939 1.095 1.095 1.3887 1.0823 1.3902 1.0825 1.0782 1.0788 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 3 3 8 2 18 7 7 7 8 8 10 6 6 6 9 9 21 2 2 2 6 6 23 7 7 7 11 11 25 6 6 13 9 9 9 15 15 27 10 10 16 10 10 17 11 11 11 31 31 32 13 13 19 14 14 19 2 2 4 1 1 16 3 3 4 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 8 18 18 20 20 8 10 12 10 12 12 9 21 22 21 22 22 6 23 24 23 24 24 11 25 26 25 26 26 13 14 14 15 27 28 27 28 28 16 29 29 17 30 30 31 32 33 32 33 33 19 34 34 19 35 35 4 36 36 16 17 17 4 37 37 121.7518 109.4101 128.3718 102.6681 102.6692 109.2485 112.3369 107.4309 109.506 108.582 109.65 115.9374 107.2834 107.323 109.7338 108.9441 107.2711 113.3596 108.0918 107.6145 110.3989 108.1262 109.1511 111.5776 110.3457 110.1721 108.8452 109.0022 106.7635 121.1192 120.1169 118.5841 112.5207 109.1482 109.2219 109.6551 109.6446 106.4656 121.2069 120.5669 118.2216 120.9895 120.8071 118.1978 111.3849 111.0232 111.0063 107.7919 107.7955 107.6741 118.8426 120.3634 120.7932 119.0213 120.3318 120.6459 110.3944 122.8572 126.7419 119.3284 119.3176 121.3537 114.8527 121.7409 123.4047 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A66 A67 5 5 12 12 6 6 4 4 -1 -2 180.941 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.2435 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 8 18 3 3 3 18 18 18 3 3 8 8 2 2 20 20 18 18 8 8 8 10 10 10 12 12 12 7 7 7 10 10 10 12 12 12 7 7 8 8 12 12 6 6 6 21 21 21 22 22 22 7 7 7 25 25 25 26 26 26 6 6 14 14 6 6 13 13 9 9 9 27 27 27 28 28 28 10 10 29 29 10 10 30 30 13 13 34 34 14 14 35 35 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 3 3 8 8 8 8 8 8 18 18 18 18 20 20 18 18 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 6 23 24 6 23 24 4 36 4 36 4 37 2 36 3 37 9 21 22 9 21 22 9 21 22 2 23 24 2 23 24 2 23 24 13 14 13 14 13 14 11 25 26 11 25 26 11 25 26 15 27 28 15 27 28 15 27 28 16 29 16 29 17 30 17 30 31 32 33 31 32 33 31 32 33 19 34 19 34 19 35 19 35 1 17 1 17 1 16 1 16 -173.433 -0.6531 93.9734 -143.3076 -25.544 -77.3303 45.3888 163.1524 0.7856 179.9123 172.9509 -7.9225 0.3288 -179.2165 -0.5412 -179.6257 0.1209 179.6577 -62.3556 174.6495 59.6408 175.9194 52.9246 -62.0841 55.2518 -67.7431 177.2482 -172.1538 66.4125 -52.9295 -48.7345 -170.1683 70.4897 70.9655 -50.4682 -169.8103 -143.3196 41.6234 95.1024 -79.9546 -23.9399 161.0031 -176.8779 61.983 -55.6589 -55.1785 -176.3176 66.0406 61.9898 -59.1493 -176.7912 -179.645 58.3886 -57.6399 -57.6368 -179.6032 64.3683 58.4582 -63.5082 -179.5367 -175.5448 3.666 -0.4138 178.797 175.7058 -3.4177 0.5245 -178.599 -179.9308 59.9332 -59.8016 -58.2521 -178.3881 61.8771 58.3038 -61.8322 178.433 0.1475 179.8339 -179.0813 0.6051 -0.3671 179.9934 178.7786 -0.8608 179.8305 0.018 0.1455 -179.6669 -179.7219 0.0906 -0.0836 179.7289 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00135 0.00224 0.00245 0.00306 0.00423 0.00560 0.00644 0.00916 0.01408 0.01710 0.01735 0.02056 0.02174 0.02460 0.02557 0.02577 0.02850 0.02921 0.03442 0.03647 0.03720 0.03755 0.03827 0.03950 0.03990 0.04303 0.04486 0.04523 0.05199 0.05658 0.05777 0.06716 0.06981 0.07067 0.07271 0.07333 0.07757 0.08416 0.08743 0.09085 0.09836 0.11245 0.11286 0.11547 0.11749 0.11976 0.12042 0.12130 0.12698 0.12996 0.13600 0.13660 0.15179 0.15699 0.17105 0.17976 0.18204 0.18601 0.19276 0.19965 0.21128 0.21395 0.22458 0.22739 0.23010 0.24762 0.25249 0.26152 0.26834 0.27950 0.28706 0.29370 0.29923 0.31672 0.32087 0.32405 0.32529 0.32793 0.32977 0.33031 0.33174 0.33599 0.33730 0.34083 0.34460 0.34627 0.34947 0.35216 0.36109 0.36226 0.36289 0.37138 0.37293 0.37509 0.38454 0.40257 0.41634 0.42028 0.43343 0.46425 0.47016 0.49013 0.50535 0.55014 1.20449 Angle between quadratic step and forces= 78.54 degrees. 1 2 0.00017131 0.00000003 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 3.33855 2.57613 2.75020 2.54266 2.49506 2.50678 2.57555 2.18231 2.94946 2.96018 2.90451 2.77825 2.89427 2.06656 2.06272 2.05621 2.05624 2.89566 2.06908 2.07045 2.64072 2.64274 2.89069 2.07180 2.07188 2.63219 2.04699 2.63121 2.04440 2.06725 2.06921 2.06919 2.62426 2.04526 2.62715 2.04558 2.03743 2.03861 2.12497 1.90957 2.24051 1.79190 1.79191 1.90675 1.96065 1.87502 1.91124 1.89511 1.91375 2.02349 1.87245 1.87314 1.91522 1.90143 1.87223 1.97850 1.88656 1.87823 1.92682 1.88716 1.90505 1.94740 1.92590 1.92287 1.89971 1.90245 1.86337 2.11393 2.09644 2.06968 1.96386 1.90500 1.90628 1.91384 1.91366 1.85817 2.11546 2.10429 2.06336 2.11166 2.10848 2.06294 1.94403 1.93772 1.93743 1.88132 1.88139 1.87927 2.07419 2.10074 2.10824 2.07731 2.10019 2.10567 1.92675 2.14426 2.21206 2.08267 2.08248 2.11802 2.00456 2.12478 2.15382 3.15802 3.16330 -3.02698 -0.01140 1.64014 -2.50119 -0.44583 -1.34967 0.79218 2.84755 0.01371 3.14006 3.01856 -0.13827 0.00574 -3.12792 -0.00945 -3.13506 0.00211 3.13562 -1.08831 3.04821 1.04093 3.07037 0.92371 -1.08357 0.96433 -1.18234 3.09357 -3.00465 1.15912 -0.92379 -0.85058 -2.97000 1.23028 1.23858 -0.88084 -2.96375 -2.50140 0.72647 1.65985 -1.39547 -0.41783 2.81003 -3.08710 1.08181 -0.97143 -0.96305 -3.07732 1.15263 1.08193 -1.03235 -3.08559 -3.13540 1.01907 -1.00601 -1.00595 -3.13467 1.12344 1.02029 -1.10843 -3.13351 -3.06383 0.06398 -0.00722 3.12060 3.06664 -0.05965 0.00915 -3.11714 -3.14038 1.04603 -1.04374 -1.01669 -3.11346 1.07996 1.01759 -1.07918 3.11424 0.00257 3.13869 -3.12556 0.01056 -0.00641 3.14148 3.12028 -0.01502 3.13863 0.00031 0.00254 -3.13578 -3.13674 0.00158 -0.00146 3.13686 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00002 -0.00000 -0.00000 -0.00000 -0.00002 0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00003 0.00001 0.00000 0.00001 -0.00003 -0.00002 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00013 0.00013 0.00013 0.00012 0.00011 0.00011 0.00013 0.00013 0.00013 -0.00002 -0.00003 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00000 -0.00004 0.00002 -0.00006 -0.00000 -0.00006 -0.00000 0.00024 0.00026 0.00026 0.00024 0.00026 0.00026 0.00024 0.00025 0.00025 0.00006 0.00006 0.00006 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00005 0.00003 -0.00001 -0.00002 -0.00005 -0.00005 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00004 0.00002 -0.00006 -0.00000 -0.00006 -0.00000 0.00024 0.00026 0.00026 0.00024 0.00026 0.00026 0.00024 0.00025 0.00025 0.00006 0.00006 0.00006 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00005 0.00003 -0.00001 -0.00002 -0.00005 -0.00005 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 3.33857 2.57612 2.75020 2.54265 2.49506 2.50679 2.57554 2.18232 2.94946 2.96017 2.90451 2.77826 2.89427 2.06656 2.06272 2.05621 2.05624 2.89566 2.06908 2.07045 2.64072 2.64274 2.89069 2.07180 2.07189 2.63220 2.04699 2.63121 2.04440 2.06725 2.06921 2.06919 2.62426 2.04526 2.62715 2.04558 2.03743 2.03861 2.12496 1.90957 2.24052 1.79190 1.79191 1.90676 1.96066 1.87501 1.91124 1.89512 1.91374 2.02349 1.87244 1.87315 1.91522 1.90142 1.87223 1.97850 1.88656 1.87823 1.92683 1.88716 1.90503 1.94740 1.92588 1.92288 1.89971 1.90245 1.86337 2.11391 2.09645 2.06968 1.96386 1.90500 1.90629 1.91384 1.91366 1.85817 2.11546 2.10429 2.06335 2.11167 2.10848 2.06294 1.94404 1.93772 1.93742 1.88132 1.88138 1.87927 2.07419 2.10073 2.10825 2.07731 2.10019 2.10567 1.92675 2.14427 2.21205 2.08267 2.08248 2.11803 2.00456 2.12478 2.15382 3.15802 3.16328 -3.02695 -0.01140 1.64014 -2.50119 -0.44584 -1.34965 0.79221 2.84756 0.01371 3.14007 3.01854 -0.13829 0.00574 -3.12792 -0.00945 -3.13507 0.00211 3.13562 -1.08818 3.04834 1.04105 3.07049 0.92382 -1.08346 0.96446 -1.18221 3.09369 -3.00467 1.15909 -0.92381 -0.85058 -2.97001 1.23028 1.23857 -0.88085 -2.96375 -2.50143 0.72648 1.65979 -1.39547 -0.41789 2.81003 -3.08686 1.08207 -0.97117 -0.96280 -3.07706 1.15288 1.08217 -1.03210 -3.08533 -3.13534 1.01913 -1.00595 -1.00592 -3.13463 1.12347 1.02032 -1.10840 -3.13348 -3.06379 0.06402 -0.00723 3.12058 3.06660 -0.05970 0.00916 -3.11713 -3.14037 1.04604 -1.04373 -1.01668 -3.11345 1.07997 1.01760 -1.07917 3.11425 0.00258 3.13869 -3.12554 0.01057 -0.00641 3.14148 3.12027 -0.01502 3.13863 0.00031 0.00254 -3.13577 -3.13673 0.00158 -0.00146 3.13685 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000855 0.000171 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.416194e-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 R35 R36 R37 R38 1 2 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 13 13 14 14 15 15 15 16 16 17 17 18 20 19 3 8 18 20 18 20 12 7 8 10 12 9 21 22 23 24 11 25 26 13 14 15 27 28 16 29 17 30 31 32 33 19 34 19 35 36 37 1.7667 1.3632 1.4553 1.3455 1.3203 1.3265 1.3629 1.1548 1.5608 1.5665 1.537 1.4702 1.5316 1.0936 1.0915 1.0881 1.0881 1.5323 1.0949 1.0956 1.3974 1.3985 1.5297 1.0963 1.0964 1.3929 1.0832 1.3924 1.0819 1.0939 1.095 1.095 1.3887 1.0823 1.3902 1.0825 1.0782 1.0788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 3 3 8 2 18 7 7 7 8 8 10 6 6 6 9 9 21 2 2 2 6 6 23 7 7 7 11 11 25 6 6 13 9 9 9 15 15 27 10 10 16 10 10 17 11 11 11 31 31 32 13 13 19 14 14 19 2 2 4 1 1 16 3 3 4 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 8 18 18 20 20 8 10 12 10 12 12 9 21 22 21 22 22 6 23 24 23 24 24 11 25 26 25 26 26 13 14 14 15 27 28 27 28 28 16 29 29 17 30 30 31 32 33 32 33 33 19 34 34 19 35 35 4 36 36 16 17 17 4 37 37 121.7518 109.4101 128.3718 102.6681 102.6692 109.2485 112.3369 107.4309 109.506 108.582 109.65 115.9374 107.2834 107.323 109.7338 108.9441 107.2711 113.3596 108.0918 107.6145 110.3989 108.1262 109.1511 111.5776 110.3457 110.1721 108.8452 109.0022 106.7635 121.1192 120.1169 118.5841 112.5207 109.1482 109.2219 109.6551 109.6446 106.4656 121.2069 120.5669 118.2216 120.9895 120.8071 118.1978 111.3849 111.0232 111.0063 107.7919 107.7955 107.6741 118.8426 120.3634 120.7932 119.0213 120.3318 120.6459 110.3944 122.8572 126.7419 119.3284 119.3176 121.3537 114.8527 121.7409 123.4047 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A66 5 12 6 4 -1 180.941 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 8 18 3 3 3 18 18 18 3 3 8 8 2 2 20 20 18 18 8 8 8 10 10 10 12 12 12 7 7 7 10 10 10 12 12 12 7 7 8 8 12 12 6 6 6 21 21 21 22 22 22 7 7 7 25 25 25 26 26 26 6 6 14 14 6 6 13 13 9 9 9 27 27 27 28 28 28 10 10 29 29 10 10 30 30 13 13 34 34 14 14 35 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 3 3 8 8 8 8 8 8 18 18 18 18 20 20 18 18 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 20 20 6 23 24 6 23 24 4 36 4 36 4 37 2 36 3 37 9 21 22 9 21 22 9 21 22 2 23 24 2 23 24 2 23 24 13 14 13 14 13 14 11 25 26 11 25 26 11 25 26 15 27 28 15 27 28 15 27 28 16 29 16 29 17 30 17 30 31 32 33 31 32 33 31 32 33 19 34 19 34 19 35 19 35 1 17 1 17 1 16 1 -173.433 -0.6531 93.9734 -143.3076 -25.544 -77.3303 45.3888 163.1524 0.7856 179.9123 172.9509 -7.9225 0.3288 -179.2165 -0.5412 -179.6257 0.1209 179.6577 -62.3556 174.6495 59.6408 175.9194 52.9246 -62.0841 55.2518 -67.7431 177.2482 -172.1538 66.4125 -52.9295 -48.7345 -170.1683 70.4897 70.9655 -50.4682 -169.8103 -143.3196 41.6234 95.1024 -79.9546 -23.9399 161.0031 -176.8779 61.983 -55.6589 -55.1785 -176.3176 66.0406 61.9898 -59.1493 -176.7912 -179.645 58.3886 -57.6399 -57.6368 -179.6032 64.3683 58.4582 -63.5082 -179.5367 -175.5448 3.666 -0.4138 178.797 175.7058 -3.4177 0.5245 -178.599 -179.9308 59.9332 -59.8016 -58.2521 -178.3881 61.8771 58.3038 -61.8322 178.433 0.1475 179.8339 -179.0813 0.6051 -0.3671 179.9934 178.7786 -0.8608 179.8305 0.018 0.1455 -179.6669 -179.7219 0.0906 -0.0836 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 570 A 550 A 550 873 570 76 76 1621.4744775265 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0418547071 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 6.370913 0.000000 5.651088 1.363228 0.000000 6.692744 2.194106 2.261292 0.000000 7.466153 3.840546 4.989921 4.723272 0.000000 6.087908 2.525801 3.383535 4.362664 2.624782 0.000000 6.869966 3.862921 4.660890 5.859427 3.421009 1.560788 0.000000 6.704758 1.455345 2.462621 3.607554 3.457362 1.566462 2.549877 0.000000 8.382441 4.516216 5.541559 6.491283 3.630066 2.621626 1.531579 3.120971 0.000000 4.553617 2.896354 3.179424 4.363650 3.470968 1.537001 2.573299 2.534567 3.968324 0.000000 9.237010 5.963923 6.888939 7.994901 4.935099 3.963656 2.533753 4.529470 1.532319 5.101427 0.000000 6.756004 3.055341 4.149274 4.367926 1.154831 1.470185 2.443819 2.466373 2.965956 2.458365 4.357123 0.000000 4.022548 3.239597 3.391059 3.974088 3.487386 2.556405 3.797589 3.415635 5.079138 1.397411 6.280807 2.811178 0.000000 4.024388 3.708913 3.595708 5.266408 4.802036 2.544635 2.992689 3.263091 4.494856 1.398478 5.349134 3.743999 2.403853 0.000000 10.719146 6.904047 7.940608 8.857270 5.698681 5.166355 3.903894 5.506361 2.546274 6.456330 1.529689 5.330140 7.577205 6.806706 0.000000 2.730032 4.237393 3.974693 4.609367 4.805041 3.842483 4.946598 4.591160 6.333255 2.431037 7.432557 4.195268 1.392895 2.788466 8.801508 0.000000 2.731144 4.608630 4.152178 5.769316 5.835497 3.832727 4.352134 4.477061 5.869519 2.428911 6.655547 4.873024 2.784196 1.392377 8.140565 2.422866 0.000000 6.929742 1.345519 2.210872 1.326533 3.654323 3.315621 4.751691 2.521824 5.237451 3.704770 6.756123 3.250856 3.608957 4.749621 7.562500 4.593307 5.541318 0.000000 1.766684 4.814462 4.307292 5.466717 5.818967 4.321640 5.150790 5.008706 6.647548 2.786935 7.575713 5.035142 2.394762 2.397835 9.031571 1.388699 1.390226 5.458646 0.000000 5.881195 2.095497 1.320327 1.362923 5.363569 4.315689 5.739065 3.494017 6.571291 4.027382 7.992771 4.744202 3.793513 4.601359 8.989154 4.196453 4.944700 2.100071 4.748435 0.000000 6.666943 4.654939 5.383026 6.497009 3.529234 2.155496 1.093575 3.481752 2.161644 2.724267 2.736409 2.712750 3.795230 3.078099 4.174098 4.833060 4.285676 5.448654 5.015521 6.392635 0.000000 6.715298 4.049667 4.599245 6.161280 4.430732 2.154553 1.091546 2.736026 2.150043 2.796512 2.777493 3.374087 4.170800 2.708527 4.192677 5.143572 4.037378 5.151557 5.070768 5.810200 1.759596 0.000000 7.769696 2.070144 3.261835 3.984045 3.417238 2.196805 2.839300 1.088097 2.835708 3.478101 4.274014 2.645992 4.298890 4.270079 4.982801 5.556010 5.532819 2.749367 6.059889 4.134615 3.836599 3.168331 0.000000 6.659769 2.064083 2.551463 4.232926 4.451630 2.167571 2.694014 1.088113 3.346583 2.831135 4.531968 3.388429 3.919985 3.071706 5.567727 4.912411 4.260015 3.338589 5.033820 3.794984 3.674193 2.427914 1.773352 0.000000 8.767926 4.188518 5.228569 6.198908 4.052655 2.898950 2.170403 2.803864 1.094909 4.326541 2.151905 3.361099 5.455085 4.828432 2.759184 6.722525 6.219386 4.938282 7.027978 6.269148 3.070480 2.484024 2.264409 2.928781 0.000000 8.725373 4.700633 5.869792 6.446123 2.945290 2.849198 2.168749 3.468100 1.095635 4.252955 2.154462 2.611806 5.134289 5.043256 2.768349 6.459808 6.385349 5.154723 6.977502 6.741938 2.539620 3.060787 3.043767 3.980640 1.758191 0.000000 9.074959 6.480445 7.377521 8.439581 4.963228 4.210325 2.753680 5.094074 2.156868 5.159846 1.096350 4.474320 6.250715 5.393011 2.161047 7.332541 6.608359 7.229403 7.470227 8.448437 2.501431 3.115009 4.971890 5.169245 3.055404 2.499037 0.000000 9.104895 6.116455 6.874015 8.249832 5.689123 4.239171 2.748898 4.664860 2.157847 5.212758 1.096394 4.946377 6.509242 5.182689 2.160946 7.556135 6.437299 7.075110 7.507109 8.072284 3.030802 2.542163 4.537495 4.407266 2.503238 3.058172 1.756550 0.000000 4.860825 3.243970 3.662588 3.618257 2.823189 2.770167 4.129865 3.563011 5.185607 2.160022 6.488413 2.461075 1.083221 3.393943 7.653367 2.130847 3.867139 3.213348 3.367982 3.816388 4.155268 4.712688 4.252848 4.310117 5.544044 5.021670 6.467561 6.875032 0.000000 4.860060 4.045033 3.995086 5.870437 5.245482 2.753821 2.701352 3.298803 4.112824 2.162372 4.769627 4.126865 3.394002 1.081852 6.228482 3.869935 2.129006 5.234326 3.369090 5.165975 2.910566 2.054111 4.202897 2.822154 4.385860 4.858495 4.899129 4.420403 4.304411 0.000000 11.376473 7.908514 8.889016 9.901923 6.673202 6.084828 4.709528 6.486119 3.500348 7.278866 2.181054 6.303707 8.432225 7.500360 1.093941 9.599792 8.784119 8.617783 9.738628 9.979510 4.841199 4.878225 6.019319 6.458145 3.765881 3.772846 2.504913 2.505097 8.567676 6.847770 0.000000 11.047553 6.728446 7.756811 8.679915 6.013060 5.346202 4.226802 5.367575 2.809929 6.712578 2.177315 5.595843 7.865342 7.056935 1.094977 9.114800 8.420083 7.394245 9.341146 8.803168 4.736431 4.399338 4.718490 5.357749 2.574598 3.130791 3.077387 2.522620 7.933835 6.434849 1.768533 0.000000 11.022437 7.062488 8.208653 8.860987 5.326069 5.322701 4.229542 5.746342 2.808647 6.670881 2.177098 5.179869 7.650895 7.213506 1.094969 8.928688 8.552147 7.542311 9.311005 9.150964 4.414005 4.755348 5.139596 6.003714 3.116781 2.582772 2.522791 3.077184 7.580602 6.774550 1.768567 1.768035 0.000000 2.873726 4.871840 4.588809 4.781583 5.223292 4.707605 5.888968 5.411792 7.212666 3.410263 8.353247 4.813768 2.153045 3.870756 9.682216 1.082304 3.404360 4.967420 2.153777 4.512742 5.740280 6.169734 6.318928 5.830520 7.606381 7.227795 8.219316 8.545594 2.452325 4.952176 10.502046 10.008865 9.729501 0.000000 2.872382 5.439052 4.861355 6.651432 6.838033 4.695521 4.989444 5.241819 6.481816 3.408976 7.098486 5.839326 3.866667 2.152388 8.597722 3.403297 1.082477 6.461007 2.153755 5.702185 4.910445 4.479726 6.285240 4.837616 6.807354 7.111731 7.047975 6.729157 4.949569 2.450344 9.150526 8.866323 9.112020 4.298413 0.000000 7.699827 2.132367 3.237823 2.152504 3.102161 3.467993 4.795081 2.847114 5.024635 4.154897 6.553811 2.992255 4.063715 5.345636 7.205784 5.190183 6.252257 1.078163 6.169458 3.157078 5.460745 5.374496 2.723336 3.822228 4.746264 4.737221 7.016416 7.022387 3.456392 5.792685 8.286727 7.051638 7.044948 5.517933 7.213626 0.000000 5.739192 3.135775 2.098971 2.154131 6.352375 5.252897 6.648782 4.481301 7.562901 4.754905 8.948429 5.736670 4.407101 5.137202 9.987499 4.492768 5.216949 3.141603 4.900867 1.078784 7.259213 6.632285 5.167108 4.644881 7.265966 7.777181 9.386678 8.963132 4.518865 5.732817 10.957164 9.795878 10.186790 4.680644 5.864682 4.169872 0.000000 C15H17ClN4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4173040 0.1961066 0.1538491 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= 550 RedAO= T EigKep= 1.21D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 6.91D-07 NBFU= 548 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= 565 565 565 565 565 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1261.30971279135 -1261.30971279 1 1.256649047458e+03 -6.195894326916e+03 2.056494920419e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830489951 LenY= 2830164481 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11440 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= 820000000 NMat= 111 IRICut= 277 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 3.59D-14 1.00D-09 XBig12= 2.25D+02 5.10D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 3.59D-14 1.00D-09 XBig12= 3.50D+01 9.48D-01. 111 vectors produced by pass 2 Test12= 3.59D-14 1.00D-09 XBig12= 3.71D-01 3.75D-02. 111 vectors produced by pass 3 Test12= 3.59D-14 1.00D-09 XBig12= 1.61D-03 4.07D-03. 111 vectors produced by pass 4 Test12= 3.59D-14 1.00D-09 XBig12= 5.01D-06 2.17D-04. 99 vectors produced by pass 5 Test12= 3.59D-14 1.00D-09 XBig12= 9.92D-09 1.08D-05. 35 vectors produced by pass 6 Test12= 3.59D-14 1.00D-09 XBig12= 1.37D-11 2.87D-07. 3 vectors produced by pass 7 Test12= 3.59D-14 1.00D-09 XBig12= 1.64D-14 8.44D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 692 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 293.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 341.287 -10.348 266.194 -6.496 44.525 273.112 348.841 -11.733 277.729 -6.295 56.748 302.714 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT69622.400S Tue Jul 27 20:04:02 2021 -2.08798539e+00 -1.29594627e+00 -1.66661543e+00 3.41287388e+02 -1.03481154e+01 2.66193907e+02 -6.49556979e+00 4.45254102e+01 2.73111831e+02 0.0021 0.0024 0.0027 5.3735 9.0783 13.9752 28.0839 34.3342 48.3272 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.0461 34.1264 48.2518 51.8807 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AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/myclobutanil/water/CONF10/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 myclobutanil CONF10 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1621.4744775265 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0418547071 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.370913 0.000000 5.651088 1.363228 0.000000 6.692744 2.194106 2.261292 0.000000 7.466153 3.840546 4.989921 4.723272 0.000000 6.087908 2.525801 3.383535 4.362664 2.624782 0.000000 6.869966 3.862921 4.660890 5.859427 3.421009 1.560788 0.000000 6.704758 1.455345 2.462621 3.607554 3.457362 1.566462 2.549877 0.000000 8.382441 4.516216 5.541559 6.491283 3.630066 2.621626 1.531579 3.120971 0.000000 4.553617 2.896354 3.179424 4.363650 3.470968 1.537001 2.573299 2.534567 3.968324 0.000000 9.237010 5.963923 6.888939 7.994901 4.935099 3.963656 2.533753 4.529470 1.532319 5.101427 0.000000 6.756004 3.055341 4.149274 4.367926 1.154831 1.470185 2.443819 2.466373 2.965956 2.458365 4.357123 0.000000 4.022548 3.239597 3.391059 3.974088 3.487386 2.556405 3.797589 3.415635 5.079138 1.397411 6.280807 2.811178 0.000000 4.024388 3.708913 3.595708 5.266408 4.802036 2.544635 2.992689 3.263091 4.494856 1.398478 5.349134 3.743999 2.403853 0.000000 10.719146 6.904047 7.940608 8.857270 5.698681 5.166355 3.903894 5.506361 2.546274 6.456330 1.529689 5.330140 7.577205 6.806706 0.000000 2.730032 4.237393 3.974693 4.609367 4.805041 3.842483 4.946598 4.591160 6.333255 2.431037 7.432557 4.195268 1.392895 2.788466 8.801508 0.000000 2.731144 4.608630 4.152178 5.769316 5.835497 3.832727 4.352134 4.477061 5.869519 2.428911 6.655547 4.873024 2.784196 1.392377 8.140565 2.422866 0.000000 6.929742 1.345519 2.210872 1.326533 3.654323 3.315621 4.751691 2.521824 5.237451 3.704770 6.756123 3.250856 3.608957 4.749621 7.562500 4.593307 5.541318 0.000000 1.766684 4.814462 4.307292 5.466717 5.818967 4.321640 5.150790 5.008706 6.647548 2.786935 7.575713 5.035142 2.394762 2.397835 9.031571 1.388699 1.390226 5.458646 0.000000 5.881195 2.095497 1.320327 1.362923 5.363569 4.315689 5.739065 3.494017 6.571291 4.027382 7.992771 4.744202 3.793513 4.601359 8.989154 4.196453 4.944700 2.100071 4.748435 0.000000 6.666943 4.654939 5.383026 6.497009 3.529234 2.155496 1.093575 3.481752 2.161644 2.724267 2.736409 2.712750 3.795230 3.078099 4.174098 4.833060 4.285676 5.448654 5.015521 6.392635 0.000000 6.715298 4.049667 4.599245 6.161280 4.430732 2.154553 1.091546 2.736026 2.150043 2.796512 2.777493 3.374087 4.170800 2.708527 4.192677 5.143572 4.037378 5.151557 5.070768 5.810200 1.759596 0.000000 7.769696 2.070144 3.261835 3.984045 3.417238 2.196805 2.839300 1.088097 2.835708 3.478101 4.274014 2.645992 4.298890 4.270079 4.982801 5.556010 5.532819 2.749367 6.059889 4.134615 3.836599 3.168331 0.000000 6.659769 2.064083 2.551463 4.232926 4.451630 2.167571 2.694014 1.088113 3.346583 2.831135 4.531968 3.388429 3.919985 3.071706 5.567727 4.912411 4.260015 3.338589 5.033820 3.794984 3.674193 2.427914 1.773352 0.000000 8.767926 4.188518 5.228569 6.198908 4.052655 2.898950 2.170403 2.803864 1.094909 4.326541 2.151905 3.361099 5.455085 4.828432 2.759184 6.722525 6.219386 4.938282 7.027978 6.269148 3.070480 2.484024 2.264409 2.928781 0.000000 8.725373 4.700633 5.869792 6.446123 2.945290 2.849198 2.168749 3.468100 1.095635 4.252955 2.154462 2.611806 5.134289 5.043256 2.768349 6.459808 6.385349 5.154723 6.977502 6.741938 2.539620 3.060787 3.043767 3.980640 1.758191 0.000000 9.074959 6.480445 7.377521 8.439581 4.963228 4.210325 2.753680 5.094074 2.156868 5.159846 1.096350 4.474320 6.250715 5.393011 2.161047 7.332541 6.608359 7.229403 7.470227 8.448437 2.501431 3.115009 4.971890 5.169245 3.055404 2.499037 0.000000 9.104895 6.116455 6.874015 8.249832 5.689123 4.239171 2.748898 4.664860 2.157847 5.212758 1.096394 4.946377 6.509242 5.182689 2.160946 7.556135 6.437299 7.075110 7.507109 8.072284 3.030802 2.542163 4.537495 4.407266 2.503238 3.058172 1.756550 0.000000 4.860825 3.243970 3.662588 3.618257 2.823189 2.770167 4.129865 3.563011 5.185607 2.160022 6.488413 2.461075 1.083221 3.393943 7.653367 2.130847 3.867139 3.213348 3.367982 3.816388 4.155268 4.712688 4.252848 4.310117 5.544044 5.021670 6.467561 6.875032 0.000000 4.860060 4.045033 3.995086 5.870437 5.245482 2.753821 2.701352 3.298803 4.112824 2.162372 4.769627 4.126865 3.394002 1.081852 6.228482 3.869935 2.129006 5.234326 3.369090 5.165975 2.910566 2.054111 4.202897 2.822154 4.385860 4.858495 4.899129 4.420403 4.304411 0.000000 11.376473 7.908514 8.889016 9.901923 6.673202 6.084828 4.709528 6.486119 3.500348 7.278866 2.181054 6.303707 8.432225 7.500360 1.093941 9.599792 8.784119 8.617783 9.738628 9.979510 4.841199 4.878225 6.019319 6.458145 3.765881 3.772846 2.504913 2.505097 8.567676 6.847770 0.000000 11.047553 6.728446 7.756811 8.679915 6.013060 5.346202 4.226802 5.367575 2.809929 6.712578 2.177315 5.595843 7.865342 7.056935 1.094977 9.114800 8.420083 7.394245 9.341146 8.803168 4.736431 4.399338 4.718490 5.357749 2.574598 3.130791 3.077387 2.522620 7.933835 6.434849 1.768533 0.000000 11.022437 7.062488 8.208653 8.860987 5.326069 5.322701 4.229542 5.746342 2.808647 6.670881 2.177098 5.179869 7.650895 7.213506 1.094969 8.928688 8.552147 7.542311 9.311005 9.150964 4.414005 4.755348 5.139596 6.003714 3.116781 2.582772 2.522791 3.077184 7.580602 6.774550 1.768567 1.768035 0.000000 2.873726 4.871840 4.588809 4.781583 5.223292 4.707605 5.888968 5.411792 7.212666 3.410263 8.353247 4.813768 2.153045 3.870756 9.682216 1.082304 3.404360 4.967420 2.153777 4.512742 5.740280 6.169734 6.318928 5.830520 7.606381 7.227795 8.219316 8.545594 2.452325 4.952176 10.502046 10.008865 9.729501 0.000000 2.872382 5.439052 4.861355 6.651432 6.838033 4.695521 4.989444 5.241819 6.481816 3.408976 7.098486 5.839326 3.866667 2.152388 8.597722 3.403297 1.082477 6.461007 2.153755 5.702185 4.910445 4.479726 6.285240 4.837616 6.807354 7.111731 7.047975 6.729157 4.949569 2.450344 9.150526 8.866323 9.112020 4.298413 0.000000 7.699827 2.132367 3.237823 2.152504 3.102161 3.467993 4.795081 2.847114 5.024635 4.154897 6.553811 2.992255 4.063715 5.345636 7.205784 5.190183 6.252257 1.078163 6.169458 3.157078 5.460745 5.374496 2.723336 3.822228 4.746264 4.737221 7.016416 7.022387 3.456392 5.792685 8.286727 7.051638 7.044948 5.517933 7.213626 0.000000 5.739192 3.135775 2.098971 2.154131 6.352375 5.252897 6.648782 4.481301 7.562901 4.754905 8.948429 5.736670 4.407101 5.137202 9.987499 4.492768 5.216949 3.141603 4.900867 1.078784 7.259213 6.632285 5.167108 4.644881 7.265966 7.777181 9.386678 8.963132 4.518865 5.732817 10.957164 9.795878 10.186790 4.680644 5.864682 4.169872 0.000000 C15H17ClN4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4173040 0.1961066 0.1538491 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= 550 RedAO= T EigKep= 1.21D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 6.91D-07 NBFU= 548 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= 565 565 565 565 565 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1261.30971279124 -1261.30971279 1 1.256649047234e+03 -6.195894326759e+03 2.056494920486e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830489951 LenY= 2830164481 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. PT700.300S Tue Jul 27 20:04:49 2021 GINC-DEPAZ01 PAULAPLA 27-Jul-2021 0 Wavefunction myclobutanil CONF10 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1261.3097128 RMSD=5.773e-09 Dipole=2.1731206,0.723444,-1.8896932 Quadrupole=1.9455985,-2.0996115,0.154013,-1.422988,-7.523946,2.2579067 PG=C01 [X(C15H17Cl1N4)] 0 -3.9903378361 2.9915823881 0.1727384794 0 -0.2885185674 -2.1400207653 -0.5700414316 0 -1.4449126111 -1.8540201172 -1.2328733873 0 -1.8314784962 -3.3382350663 0.4287871523 0 1.7927767554 -1.1214153001 2.4927102623 0 1.1892222913 -0.2069383624 0.1075618335 0 2.4259768637 0.6026936093 -0.3934301964 0 0.9492362434 -1.4261053937 -0.8462944812 0 3.7609705436 -0.1479770341 -0.3979660755 0 -0.0837477001 0.651927981 0.172897561 0 4.9163819685 0.7596837548 -0.8329105966 0 1.5106493551 -0.7172678013 1.4483427397 0 -1.0216994099 0.4765243909 1.1937979052 0 -0.3729416024 1.5571080097 -0.8531416147 0 6.2599405377 0.0286718834 -0.8534392606 0 -2.218605778 1.1888857599 1.2044003637 0 -1.5632768545 2.279462026 -0.8575087384 0 -0.5447637302 -3.0158145006 0.418768145 0 -2.4742393249 2.0846011535 0.1744337946 0 -2.3331054079 -2.5981459784 -0.5999003791 0 2.5061276069 1.4948108263 0.2339527466 0 2.205022212 0.9388835181 -1.4081365162 0 1.7718516004 -2.1343239842 -0.7708907802 0 0.8928216676 -1.0518071389 -1.8664458585 0 3.7122160337 -1.0072900734 -1.0747458379 0 3.9750597796 -0.5441333829 0.6008537782 0 4.9741997957 1.6185468193 -0.1539452018 0 4.7019248484 1.1647923318 -1.8288903548 0 -0.8393174787 -0.2305345618 1.9939054806 0 0.3173337393 1.7042710401 -1.6730607114 0 7.0709935308 0.6933966019 -1.1649546363 0 6.2359505668 -0.817927183 -1.5474626917 0 6.5095811799 -0.3617233585 0.1386432039 0 -2.9366320245 1.0403408214 2.0004869171 0 -1.7762141901 2.9774507808 -1.6570246231 0 0.2194161155 -3.3913558246 1.0801562929 0 -3.3715257285 -2.6139636221 -0.8918054609 Gaussian 16 27-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C15H17ClN4)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/myclobutanil/water/CONF10/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 myclobutanil CONF10 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1621.4744775265 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0418547071 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.370913 0.000000 5.651088 1.363228 0.000000 6.692744 2.194106 2.261292 0.000000 7.466153 3.840546 4.989921 4.723272 0.000000 6.087908 2.525801 3.383535 4.362664 2.624782 0.000000 6.869966 3.862921 4.660890 5.859427 3.421009 1.560788 0.000000 6.704758 1.455345 2.462621 3.607554 3.457362 1.566462 2.549877 0.000000 8.382441 4.516216 5.541559 6.491283 3.630066 2.621626 1.531579 3.120971 0.000000 4.553617 2.896354 3.179424 4.363650 3.470968 1.537001 2.573299 2.534567 3.968324 0.000000 9.237010 5.963923 6.888939 7.994901 4.935099 3.963656 2.533753 4.529470 1.532319 5.101427 0.000000 6.756004 3.055341 4.149274 4.367926 1.154831 1.470185 2.443819 2.466373 2.965956 2.458365 4.357123 0.000000 4.022548 3.239597 3.391059 3.974088 3.487386 2.556405 3.797589 3.415635 5.079138 1.397411 6.280807 2.811178 0.000000 4.024388 3.708913 3.595708 5.266408 4.802036 2.544635 2.992689 3.263091 4.494856 1.398478 5.349134 3.743999 2.403853 0.000000 10.719146 6.904047 7.940608 8.857270 5.698681 5.166355 3.903894 5.506361 2.546274 6.456330 1.529689 5.330140 7.577205 6.806706 0.000000 2.730032 4.237393 3.974693 4.609367 4.805041 3.842483 4.946598 4.591160 6.333255 2.431037 7.432557 4.195268 1.392895 2.788466 8.801508 0.000000 2.731144 4.608630 4.152178 5.769316 5.835497 3.832727 4.352134 4.477061 5.869519 2.428911 6.655547 4.873024 2.784196 1.392377 8.140565 2.422866 0.000000 6.929742 1.345519 2.210872 1.326533 3.654323 3.315621 4.751691 2.521824 5.237451 3.704770 6.756123 3.250856 3.608957 4.749621 7.562500 4.593307 5.541318 0.000000 1.766684 4.814462 4.307292 5.466717 5.818967 4.321640 5.150790 5.008706 6.647548 2.786935 7.575713 5.035142 2.394762 2.397835 9.031571 1.388699 1.390226 5.458646 0.000000 5.881195 2.095497 1.320327 1.362923 5.363569 4.315689 5.739065 3.494017 6.571291 4.027382 7.992771 4.744202 3.793513 4.601359 8.989154 4.196453 4.944700 2.100071 4.748435 0.000000 6.666943 4.654939 5.383026 6.497009 3.529234 2.155496 1.093575 3.481752 2.161644 2.724267 2.736409 2.712750 3.795230 3.078099 4.174098 4.833060 4.285676 5.448654 5.015521 6.392635 0.000000 6.715298 4.049667 4.599245 6.161280 4.430732 2.154553 1.091546 2.736026 2.150043 2.796512 2.777493 3.374087 4.170800 2.708527 4.192677 5.143572 4.037378 5.151557 5.070768 5.810200 1.759596 0.000000 7.769696 2.070144 3.261835 3.984045 3.417238 2.196805 2.839300 1.088097 2.835708 3.478101 4.274014 2.645992 4.298890 4.270079 4.982801 5.556010 5.532819 2.749367 6.059889 4.134615 3.836599 3.168331 0.000000 6.659769 2.064083 2.551463 4.232926 4.451630 2.167571 2.694014 1.088113 3.346583 2.831135 4.531968 3.388429 3.919985 3.071706 5.567727 4.912411 4.260015 3.338589 5.033820 3.794984 3.674193 2.427914 1.773352 0.000000 8.767926 4.188518 5.228569 6.198908 4.052655 2.898950 2.170403 2.803864 1.094909 4.326541 2.151905 3.361099 5.455085 4.828432 2.759184 6.722525 6.219386 4.938282 7.027978 6.269148 3.070480 2.484024 2.264409 2.928781 0.000000 8.725373 4.700633 5.869792 6.446123 2.945290 2.849198 2.168749 3.468100 1.095635 4.252955 2.154462 2.611806 5.134289 5.043256 2.768349 6.459808 6.385349 5.154723 6.977502 6.741938 2.539620 3.060787 3.043767 3.980640 1.758191 0.000000 9.074959 6.480445 7.377521 8.439581 4.963228 4.210325 2.753680 5.094074 2.156868 5.159846 1.096350 4.474320 6.250715 5.393011 2.161047 7.332541 6.608359 7.229403 7.470227 8.448437 2.501431 3.115009 4.971890 5.169245 3.055404 2.499037 0.000000 9.104895 6.116455 6.874015 8.249832 5.689123 4.239171 2.748898 4.664860 2.157847 5.212758 1.096394 4.946377 6.509242 5.182689 2.160946 7.556135 6.437299 7.075110 7.507109 8.072284 3.030802 2.542163 4.537495 4.407266 2.503238 3.058172 1.756550 0.000000 4.860825 3.243970 3.662588 3.618257 2.823189 2.770167 4.129865 3.563011 5.185607 2.160022 6.488413 2.461075 1.083221 3.393943 7.653367 2.130847 3.867139 3.213348 3.367982 3.816388 4.155268 4.712688 4.252848 4.310117 5.544044 5.021670 6.467561 6.875032 0.000000 4.860060 4.045033 3.995086 5.870437 5.245482 2.753821 2.701352 3.298803 4.112824 2.162372 4.769627 4.126865 3.394002 1.081852 6.228482 3.869935 2.129006 5.234326 3.369090 5.165975 2.910566 2.054111 4.202897 2.822154 4.385860 4.858495 4.899129 4.420403 4.304411 0.000000 11.376473 7.908514 8.889016 9.901923 6.673202 6.084828 4.709528 6.486119 3.500348 7.278866 2.181054 6.303707 8.432225 7.500360 1.093941 9.599792 8.784119 8.617783 9.738628 9.979510 4.841199 4.878225 6.019319 6.458145 3.765881 3.772846 2.504913 2.505097 8.567676 6.847770 0.000000 11.047553 6.728446 7.756811 8.679915 6.013060 5.346202 4.226802 5.367575 2.809929 6.712578 2.177315 5.595843 7.865342 7.056935 1.094977 9.114800 8.420083 7.394245 9.341146 8.803168 4.736431 4.399338 4.718490 5.357749 2.574598 3.130791 3.077387 2.522620 7.933835 6.434849 1.768533 0.000000 11.022437 7.062488 8.208653 8.860987 5.326069 5.322701 4.229542 5.746342 2.808647 6.670881 2.177098 5.179869 7.650895 7.213506 1.094969 8.928688 8.552147 7.542311 9.311005 9.150964 4.414005 4.755348 5.139596 6.003714 3.116781 2.582772 2.522791 3.077184 7.580602 6.774550 1.768567 1.768035 0.000000 2.873726 4.871840 4.588809 4.781583 5.223292 4.707605 5.888968 5.411792 7.212666 3.410263 8.353247 4.813768 2.153045 3.870756 9.682216 1.082304 3.404360 4.967420 2.153777 4.512742 5.740280 6.169734 6.318928 5.830520 7.606381 7.227795 8.219316 8.545594 2.452325 4.952176 10.502046 10.008865 9.729501 0.000000 2.872382 5.439052 4.861355 6.651432 6.838033 4.695521 4.989444 5.241819 6.481816 3.408976 7.098486 5.839326 3.866667 2.152388 8.597722 3.403297 1.082477 6.461007 2.153755 5.702185 4.910445 4.479726 6.285240 4.837616 6.807354 7.111731 7.047975 6.729157 4.949569 2.450344 9.150526 8.866323 9.112020 4.298413 0.000000 7.699827 2.132367 3.237823 2.152504 3.102161 3.467993 4.795081 2.847114 5.024635 4.154897 6.553811 2.992255 4.063715 5.345636 7.205784 5.190183 6.252257 1.078163 6.169458 3.157078 5.460745 5.374496 2.723336 3.822228 4.746264 4.737221 7.016416 7.022387 3.456392 5.792685 8.286727 7.051638 7.044948 5.517933 7.213626 0.000000 5.739192 3.135775 2.098971 2.154131 6.352375 5.252897 6.648782 4.481301 7.562901 4.754905 8.948429 5.736670 4.407101 5.137202 9.987499 4.492768 5.216949 3.141603 4.900867 1.078784 7.259213 6.632285 5.167108 4.644881 7.265966 7.777181 9.386678 8.963132 4.518865 5.732817 10.957164 9.795878 10.186790 4.680644 5.864682 4.169872 0.000000 C15H17ClN4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4173040 0.1961066 0.1538491 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= 550 RedAO= T EigKep= 1.21D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 6.91D-07 NBFU= 548 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= 565 565 565 565 565 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1261.30971279125 -1261.30971279 1 1.256649047234e+03 -6.195894326759e+03 2.056494920486e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830489951 LenY= 2830164481 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 5.1206 242.13 0.0036 0.000 75 77 0.33374 75 78 0.21209 76 77 -0.34877 76 78 0.46430 -1261.12153533 2 Singlet-A 5.5541 223.23 0.1959 0.000 75 77 0.16669 75 78 -0.15676 76 77 0.54665 76 78 0.34851 76 79 -0.11560 3 Singlet-A 5.8725 211.13 0.0177 0.000 75 78 -0.15171 76 78 0.11795 76 79 0.66632 4 Singlet-A 5.9714 207.63 0.0052 0.000 74 77 0.68112 75 78 -0.13736 5 Singlet-A 6.0362 205.40 0.0045 0.000 74 78 0.35248 75 77 0.11694 76 80 0.45577 76 81 -0.31762 76 82 -0.11275 76 84 0.11247 6 Singlet-A 6.0453 205.09 0.0079 0.000 74 78 0.55725 75 77 0.14674 76 80 -0.27730 76 81 0.23388 7 Singlet-A 6.2307 198.99 0.1074 0.000 73 77 0.13002 73 79 -0.17729 74 78 0.18637 75 77 -0.40217 75 79 0.40750 76 78 0.23081 76 81 -0.11375 8 Singlet-A 6.2969 196.90 0.0456 0.000 73 77 -0.24435 73 79 0.41963 75 77 -0.14096 75 78 -0.16947 75 79 -0.12035 76 78 0.12724 76 80 -0.20742 76 81 -0.31234 9 Singlet-A 6.3267 195.97 0.0977 0.000 73 77 -0.24795 73 79 0.34615 75 78 0.21361 75 79 0.24362 76 80 0.22766 76 81 0.30824 76 82 0.10711 10 Singlet-A 6.3776 194.41 0.1168 0.000 75 77 -0.13125 75 78 -0.28175 75 79 -0.26521 76 77 -0.13581 76 78 0.12904 76 80 0.23884 76 81 0.22683 76 82 0.35292 76 83 0.10828 PT31427.300S Tue Jul 27 20:37:42 2021 GINC-DEPAZ01 PAULAPLA 27-Jul-2021 0 Electronic spectrum myclobutanil CONF10 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1261.3097128 RMSD=7.123e-09 PG=C01 [X(C15H17Cl1N4)] 0 -3.9903378361 2.9915823881 0.1727384794 0 -0.2885185674 -2.1400207653 -0.5700414316 0 -1.4449126111 -1.8540201172 -1.2328733873 0 -1.8314784962 -3.3382350663 0.4287871523 0 1.7927767554 -1.1214153001 2.4927102623 0 1.1892222913 -0.2069383624 0.1075618335 0 2.4259768637 0.6026936093 -0.3934301964 0 0.9492362434 -1.4261053937 -0.8462944812 0 3.7609705436 -0.1479770341 -0.3979660755 0 -0.0837477001 0.651927981 0.172897561 0 4.9163819685 0.7596837548 -0.8329105966 0 1.5106493551 -0.7172678013 1.4483427397 0 -1.0216994099 0.4765243909 1.1937979052 0 -0.3729416024 1.5571080097 -0.8531416147 0 6.2599405377 0.0286718834 -0.8534392606 0 -2.218605778 1.1888857599 1.2044003637 0 -1.5632768545 2.279462026 -0.8575087384 0 -0.5447637302 -3.0158145006 0.418768145 0 -2.4742393249 2.0846011535 0.1744337946 0 -2.3331054079 -2.5981459784 -0.5999003791 0 2.5061276069 1.4948108263 0.2339527466 0 2.205022212 0.9388835181 -1.4081365162 0 1.7718516004 -2.1343239842 -0.7708907802 0 0.8928216676 -1.0518071389 -1.8664458585 0 3.7122160337 -1.0072900734 -1.0747458379 0 3.9750597796 -0.5441333829 0.6008537782 0 4.9741997957 1.6185468193 -0.1539452018 0 4.7019248484 1.1647923318 -1.8288903548 0 -0.8393174787 -0.2305345618 1.9939054806 0 0.3173337393 1.7042710401 -1.6730607114 0 7.0709935308 0.6933966019 -1.1649546363 0 6.2359505668 -0.817927183 -1.5474626917 0 6.5095811799 -0.3617233585 0.1386432039 0 -2.9366320245 1.0403408214 2.0004869171 0 -1.7762141901 2.9774507808 -1.6570246231 0 0.2194161155 -3.3913558246 1.0801562929 0 -3.3715257285 -2.6139636221 -0.8918054609 Gaussian 16 27-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C15H17ClN4)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/myclobutanil/water/CONF10/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 myclobutanil CONF10 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1061 A 941 A 941 1364 1061 76 76 1621.4744775265 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0418547071 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.370913 0.000000 5.651088 1.363228 0.000000 6.692744 2.194106 2.261292 0.000000 7.466153 3.840546 4.989921 4.723272 0.000000 6.087908 2.525801 3.383535 4.362664 2.624782 0.000000 6.869966 3.862921 4.660890 5.859427 3.421009 1.560788 0.000000 6.704758 1.455345 2.462621 3.607554 3.457362 1.566462 2.549877 0.000000 8.382441 4.516216 5.541559 6.491283 3.630066 2.621626 1.531579 3.120971 0.000000 4.553617 2.896354 3.179424 4.363650 3.470968 1.537001 2.573299 2.534567 3.968324 0.000000 9.237010 5.963923 6.888939 7.994901 4.935099 3.963656 2.533753 4.529470 1.532319 5.101427 0.000000 6.756004 3.055341 4.149274 4.367926 1.154831 1.470185 2.443819 2.466373 2.965956 2.458365 4.357123 0.000000 4.022548 3.239597 3.391059 3.974088 3.487386 2.556405 3.797589 3.415635 5.079138 1.397411 6.280807 2.811178 0.000000 4.024388 3.708913 3.595708 5.266408 4.802036 2.544635 2.992689 3.263091 4.494856 1.398478 5.349134 3.743999 2.403853 0.000000 10.719146 6.904047 7.940608 8.857270 5.698681 5.166355 3.903894 5.506361 2.546274 6.456330 1.529689 5.330140 7.577205 6.806706 0.000000 2.730032 4.237393 3.974693 4.609367 4.805041 3.842483 4.946598 4.591160 6.333255 2.431037 7.432557 4.195268 1.392895 2.788466 8.801508 0.000000 2.731144 4.608630 4.152178 5.769316 5.835497 3.832727 4.352134 4.477061 5.869519 2.428911 6.655547 4.873024 2.784196 1.392377 8.140565 2.422866 0.000000 6.929742 1.345519 2.210872 1.326533 3.654323 3.315621 4.751691 2.521824 5.237451 3.704770 6.756123 3.250856 3.608957 4.749621 7.562500 4.593307 5.541318 0.000000 1.766684 4.814462 4.307292 5.466717 5.818967 4.321640 5.150790 5.008706 6.647548 2.786935 7.575713 5.035142 2.394762 2.397835 9.031571 1.388699 1.390226 5.458646 0.000000 5.881195 2.095497 1.320327 1.362923 5.363569 4.315689 5.739065 3.494017 6.571291 4.027382 7.992771 4.744202 3.793513 4.601359 8.989154 4.196453 4.944700 2.100071 4.748435 0.000000 6.666943 4.654939 5.383026 6.497009 3.529234 2.155496 1.093575 3.481752 2.161644 2.724267 2.736409 2.712750 3.795230 3.078099 4.174098 4.833060 4.285676 5.448654 5.015521 6.392635 0.000000 6.715298 4.049667 4.599245 6.161280 4.430732 2.154553 1.091546 2.736026 2.150043 2.796512 2.777493 3.374087 4.170800 2.708527 4.192677 5.143572 4.037378 5.151557 5.070768 5.810200 1.759596 0.000000 7.769696 2.070144 3.261835 3.984045 3.417238 2.196805 2.839300 1.088097 2.835708 3.478101 4.274014 2.645992 4.298890 4.270079 4.982801 5.556010 5.532819 2.749367 6.059889 4.134615 3.836599 3.168331 0.000000 6.659769 2.064083 2.551463 4.232926 4.451630 2.167571 2.694014 1.088113 3.346583 2.831135 4.531968 3.388429 3.919985 3.071706 5.567727 4.912411 4.260015 3.338589 5.033820 3.794984 3.674193 2.427914 1.773352 0.000000 8.767926 4.188518 5.228569 6.198908 4.052655 2.898950 2.170403 2.803864 1.094909 4.326541 2.151905 3.361099 5.455085 4.828432 2.759184 6.722525 6.219386 4.938282 7.027978 6.269148 3.070480 2.484024 2.264409 2.928781 0.000000 8.725373 4.700633 5.869792 6.446123 2.945290 2.849198 2.168749 3.468100 1.095635 4.252955 2.154462 2.611806 5.134289 5.043256 2.768349 6.459808 6.385349 5.154723 6.977502 6.741938 2.539620 3.060787 3.043767 3.980640 1.758191 0.000000 9.074959 6.480445 7.377521 8.439581 4.963228 4.210325 2.753680 5.094074 2.156868 5.159846 1.096350 4.474320 6.250715 5.393011 2.161047 7.332541 6.608359 7.229403 7.470227 8.448437 2.501431 3.115009 4.971890 5.169245 3.055404 2.499037 0.000000 9.104895 6.116455 6.874015 8.249832 5.689123 4.239171 2.748898 4.664860 2.157847 5.212758 1.096394 4.946377 6.509242 5.182689 2.160946 7.556135 6.437299 7.075110 7.507109 8.072284 3.030802 2.542163 4.537495 4.407266 2.503238 3.058172 1.756550 0.000000 4.860825 3.243970 3.662588 3.618257 2.823189 2.770167 4.129865 3.563011 5.185607 2.160022 6.488413 2.461075 1.083221 3.393943 7.653367 2.130847 3.867139 3.213348 3.367982 3.816388 4.155268 4.712688 4.252848 4.310117 5.544044 5.021670 6.467561 6.875032 0.000000 4.860060 4.045033 3.995086 5.870437 5.245482 2.753821 2.701352 3.298803 4.112824 2.162372 4.769627 4.126865 3.394002 1.081852 6.228482 3.869935 2.129006 5.234326 3.369090 5.165975 2.910566 2.054111 4.202897 2.822154 4.385860 4.858495 4.899129 4.420403 4.304411 0.000000 11.376473 7.908514 8.889016 9.901923 6.673202 6.084828 4.709528 6.486119 3.500348 7.278866 2.181054 6.303707 8.432225 7.500360 1.093941 9.599792 8.784119 8.617783 9.738628 9.979510 4.841199 4.878225 6.019319 6.458145 3.765881 3.772846 2.504913 2.505097 8.567676 6.847770 0.000000 11.047553 6.728446 7.756811 8.679915 6.013060 5.346202 4.226802 5.367575 2.809929 6.712578 2.177315 5.595843 7.865342 7.056935 1.094977 9.114800 8.420083 7.394245 9.341146 8.803168 4.736431 4.399338 4.718490 5.357749 2.574598 3.130791 3.077387 2.522620 7.933835 6.434849 1.768533 0.000000 11.022437 7.062488 8.208653 8.860987 5.326069 5.322701 4.229542 5.746342 2.808647 6.670881 2.177098 5.179869 7.650895 7.213506 1.094969 8.928688 8.552147 7.542311 9.311005 9.150964 4.414005 4.755348 5.139596 6.003714 3.116781 2.582772 2.522791 3.077184 7.580602 6.774550 1.768567 1.768035 0.000000 2.873726 4.871840 4.588809 4.781583 5.223292 4.707605 5.888968 5.411792 7.212666 3.410263 8.353247 4.813768 2.153045 3.870756 9.682216 1.082304 3.404360 4.967420 2.153777 4.512742 5.740280 6.169734 6.318928 5.830520 7.606381 7.227795 8.219316 8.545594 2.452325 4.952176 10.502046 10.008865 9.729501 0.000000 2.872382 5.439052 4.861355 6.651432 6.838033 4.695521 4.989444 5.241819 6.481816 3.408976 7.098486 5.839326 3.866667 2.152388 8.597722 3.403297 1.082477 6.461007 2.153755 5.702185 4.910445 4.479726 6.285240 4.837616 6.807354 7.111731 7.047975 6.729157 4.949569 2.450344 9.150526 8.866323 9.112020 4.298413 0.000000 7.699827 2.132367 3.237823 2.152504 3.102161 3.467993 4.795081 2.847114 5.024635 4.154897 6.553811 2.992255 4.063715 5.345636 7.205784 5.190183 6.252257 1.078163 6.169458 3.157078 5.460745 5.374496 2.723336 3.822228 4.746264 4.737221 7.016416 7.022387 3.456392 5.792685 8.286727 7.051638 7.044948 5.517933 7.213626 0.000000 5.739192 3.135775 2.098971 2.154131 6.352375 5.252897 6.648782 4.481301 7.562901 4.754905 8.948429 5.736670 4.407101 5.137202 9.987499 4.492768 5.216949 3.141603 4.900867 1.078784 7.259213 6.632285 5.167108 4.644881 7.265966 7.777181 9.386678 8.963132 4.518865 5.732817 10.957164 9.795878 10.186790 4.680644 5.864682 4.169872 0.000000 C15H17ClN4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4173040 0.1961066 0.1538491 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= 941 RedAO= T EigKep= 1.11D-06 NBF= 941 NBsUse= 937 1.00D-06 EigRej= 9.90D-07 NBFU= 937 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= 1045 1039 1045 1045 1045 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1261.31434088142 -1261.36735482663 -0.053013945213 -1261.36733774144 0.000017085195 -1261.36761327879 -0.000275537356 -1261.36764499243 -0.000031713640 -1261.36764860891 -0.000003616477 -1261.36764936591 -0.000000756997 -1261.36764940912 -0.000000043212 -1261.36764941506 -0.000000005945 -1261.36764941553 -0.000000000464 -1261.36764941544 0.000000000088 -1261.36764941556 -0.000000000119 -1261.36764942 12 1.256396436650e+03 -6.195981012957e+03 2.056776280644e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2828877039 LenY= 2827750257 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. PT28922.900S Tue Jul 27 21:07:56 2021 GINC-DEPAZ01 PAULAPLA 27-Jul-2021 0 Single Point myclobutanil CONF10 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1261.3676494 RMSD=4.061e-09 Dipole=2.1500952,0.7244415,-1.8912184 Quadrupole=1.7645713,-1.8987804,0.1342091,-1.2604001,-7.4874313,2.3638346 PG=C01 [X(C15H17Cl1N4)] 0 -3.9903378361 2.9915823881 0.1727384794 0 -0.2885185674 -2.1400207653 -0.5700414316 0 -1.4449126111 -1.8540201172 -1.2328733873 0 -1.8314784962 -3.3382350663 0.4287871523 0 1.7927767554 -1.1214153001 2.4927102623 0 1.1892222913 -0.2069383624 0.1075618335 0 2.4259768637 0.6026936093 -0.3934301964 0 0.9492362434 -1.4261053937 -0.8462944812 0 3.7609705436 -0.1479770341 -0.3979660755 0 -0.0837477001 0.651927981 0.172897561 0 4.9163819685 0.7596837548 -0.8329105966 0 1.5106493551 -0.7172678013 1.4483427397 0 -1.0216994099 0.4765243909 1.1937979052 0 -0.3729416024 1.5571080097 -0.8531416147 0 6.2599405377 0.0286718834 -0.8534392606 0 -2.218605778 1.1888857599 1.2044003637 0 -1.5632768545 2.279462026 -0.8575087384 0 -0.5447637302 -3.0158145006 0.418768145 0 -2.4742393249 2.0846011535 0.1744337946 0 -2.3331054079 -2.5981459784 -0.5999003791 0 2.5061276069 1.4948108263 0.2339527466 0 2.205022212 0.9388835181 -1.4081365162 0 1.7718516004 -2.1343239842 -0.7708907802 0 0.8928216676 -1.0518071389 -1.8664458585 0 3.7122160337 -1.0072900734 -1.0747458379 0 3.9750597796 -0.5441333829 0.6008537782 0 4.9741997957 1.6185468193 -0.1539452018 0 4.7019248484 1.1647923318 -1.8288903548 0 -0.8393174787 -0.2305345618 1.9939054806 0 0.3173337393 1.7042710401 -1.6730607114 0 7.0709935308 0.6933966019 -1.1649546363 0 6.2359505668 -0.817927183 -1.5474626917 0 6.5095811799 -0.3617233585 0.1386432039 0 -2.9366320245 1.0403408214 2.0004869171 0 -1.7762141901 2.9774507808 -1.6570246231 0 0.2194161155 -3.3913558246 1.0801562929 0 -3.3715257285 -2.6139636221 -0.8918054609