Gaussian 16 GINC-CIBELES21 PAULAPLA Optimization fenbuconazole CONF43 octanol EM64L-G16RevC.01 13-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 41 41 88 88 638 (5D, 7F) 6-311+G(d,p) 117 117 C1[X(C19H17ClN4)] C1[X(C19H17ClN4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 319.6830999999998 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;5;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.0159,-.0856,3.8714;-3.2392,.8968,.381;-2.7492,1.5117,1.4618;-4.5579,.3072,1.9986;-2.5839,-2.3776,-.8766;-1.4793,-.0271,-1.1561;-.3464,.0837,-.1109;-2.6061,1.0127,-.9053;-.9558,.1911,-2.5713;.8004,-.8992,-.3477;1.8708,-.7246,.6921;-2.0837,-1.3526,-1.0221;-.3003,1.3873,-2.861;-1.1082,-.7503,-3.5826;2.9542,.1188,.4649;1.7806,-1.3658,1.9248;.1943,1.6322,-4.1322;-.6102,-.505,-4.8563;-4.3199,.1828,.7173;.0431,.6844,-5.1357;3.9254,.3213,1.4343;2.7407,-1.176,2.9071;-3.5688,1.1278,2.4057;3.8082,-.3297,2.6517;-.759,-.0742,.8866;.0318,1.1081,-.1251;-2.1915,2.0153,-.9868;-3.3697,.9073,-1.6743;1.2255,-.7487,-1.342;.4252,-1.9255,-.3191;-.1613,2.1414,-2.0958;-1.612,-1.6898,-3.3937;3.0512,.6285,-.4866;.9497,-2.0312,2.1281;.7012,2.5664,-4.3356;-.7346,-1.2526,-5.6288;-4.8915,-.3909,.004;.4335,.8734,-6.1271;4.7626,.9776,1.2377;2.6552,-1.6855,3.8576;-3.4545,1.4573,3.427; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2512756/Gau-18665.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2512756/" chk=/home/paulapla/almacen/ADAMA/censo_results/fenbuconazole/octanol/CONF43/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 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=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization fenbuconazole CONF43 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 24 3 8 19 23 19 23 12 7 8 9 12 10 25 26 27 28 13 14 11 29 30 15 16 17 31 18 32 21 33 22 34 20 35 20 36 37 38 24 39 24 40 41 1.7338 1.3366 1.4384 1.3382 1.3077 1.3091 1.3481 1.1497 1.5454 1.5535 1.5246 1.463 1.5288 1.091 1.092 1.088 1.0888 1.3945 1.39 1.5025 1.0918 1.0931 1.3916 1.3924 1.3857 1.0833 1.3894 1.0826 1.3871 1.0837 1.3866 1.0838 1.3886 1.0822 1.3854 1.0822 1.0792 1.0822 1.3855 1.0818 1.386 1.0819 1.0791 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 3 3 8 2 19 7 7 7 8 8 9 6 6 6 10 10 25 2 2 2 6 6 27 6 6 13 7 7 7 11 11 29 10 10 15 9 9 17 9 9 18 11 11 21 11 11 22 13 13 20 14 14 20 2 2 4 17 17 18 15 15 24 16 16 24 3 3 4 1 1 21 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 8 19 19 23 23 8 9 12 9 12 12 10 25 26 25 26 26 6 27 28 27 28 28 13 14 14 11 29 30 29 30 30 15 16 16 17 31 31 18 32 32 21 33 33 22 34 34 20 35 35 20 36 36 4 37 37 18 38 38 24 39 39 24 40 40 4 41 41 21 22 22 121.6509 109.7734 128.5507 102.6423 102.7138 111.9984 111.4591 107.8105 107.6445 106.9751 110.8844 113.5194 109.313 108.199 109.4058 109.9546 106.183 114.1859 107.99 108.3669 109.1662 109.2642 107.6694 118.4862 122.7398 118.7738 110.6404 110.1515 110.0057 109.6848 109.6056 106.6706 120.8014 120.8644 118.2973 120.6565 120.7133 118.629 120.535 120.781 118.6833 121.2975 119.8686 118.8334 121.2841 119.9013 118.8141 120.2293 119.4838 120.2867 120.3625 119.42 120.2173 110.0039 123.0386 126.9544 119.442 120.2408 120.3172 119.0923 120.2275 120.6801 119.0986 120.2145 120.6867 114.8663 121.8055 123.3265 119.5386 119.531 120.9301 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A72 A73 5 5 12 12 6 6 4 4 -1 -2 177.5135 estimate D2E/DX2|estimate D2E/DX2 179.6747 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 8 19 3 3 3 19 19 19 3 3 8 8 2 2 23 23 19 19 8 8 8 9 9 9 12 12 12 7 7 7 9 9 9 12 12 12 7 7 8 8 12 12 6 6 6 25 25 25 26 26 26 6 6 14 14 6 6 13 13 7 7 29 29 30 30 10 10 16 16 10 10 15 15 9 9 31 31 9 9 32 32 11 11 33 33 11 11 34 34 13 13 35 35 14 14 36 36 15 15 39 39 16 16 40 40 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 3 3 8 8 8 8 8 8 19 19 19 19 23 23 19 19 23 23 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 23 23 6 27 28 6 27 28 4 37 4 37 4 41 2 37 3 41 10 25 26 10 25 26 10 25 26 2 27 28 2 27 28 2 27 28 13 14 13 14 13 14 11 29 30 11 29 30 11 29 30 17 31 17 31 18 32 18 32 15 16 15 16 15 16 21 33 21 33 22 34 22 34 20 35 20 35 20 36 20 36 24 39 24 39 24 40 24 40 18 38 18 38 17 38 17 38 1 22 1 22 1 21 1 21 -178.1437 0.18 86.8654 -34.7519 -151.1157 -91.1175 147.2653 30.9015 -0.1264 179.2816 178.0489 -2.543 -0.1815 -179.7148 0.0137 -179.3654 0.1097 179.6351 -178.4202 59.135 -56.0847 -57.752 179.8031 64.5835 64.1591 -58.2858 -173.5054 -59.4569 61.5099 179.0178 177.6862 -61.3469 56.161 58.4629 179.4297 -63.0624 -57.4486 122.7178 65.7389 -114.0947 -177.5641 2.6024 179.2916 57.8485 -59.4615 -58.3149 -179.758 62.932 57.9336 -63.5095 179.1805 179.9557 0.3618 -0.204 -179.7979 -179.8556 -0.1528 0.3113 -179.9859 -92.7875 84.9641 28.9307 -153.3178 145.7292 -36.5193 177.8762 -2.3723 0.0682 179.8197 -177.8407 2.4247 -0.0342 -179.7687 -0.0664 -179.9091 179.5358 -0.3069 -0.1497 179.7011 -179.8587 -0.0079 -0.1169 179.7464 -179.871 -0.0077 0.0498 -179.7998 179.7872 -0.0624 0.2312 -179.6996 -179.9274 0.1418 -0.1241 179.8066 -179.9737 -0.043 179.9712 0.1323 0.1085 -179.7304 -179.9383 -0.0994 -0.0894 179.7495 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 662 A 638 A 1017 662 2011.9063958809 41 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 638 RedAO= T EigKep= 1.33D-06 NBF= 638 NBsUse= 634 1.00D-06 EigRej= 9.68D-07 NBFU= 634 Berny optimization. local minimum Step number 32 out of a maximum of 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00097 0.00158 0.00237 0.00362 0.00466 0.00518 0.01535 0.01624 0.01743 0.02143 0.02157 0.02211 0.02224 0.02233 0.02237 0.02242 0.02250 0.02252 0.02258 0.02264 0.02266 0.02270 0.02272 0.02274 0.02276 0.02610 0.02639 0.03687 0.04331 0.04499 0.04809 0.05132 0.05446 0.05509 0.06219 0.06630 0.07228 0.07558 0.08428 0.08638 0.09140 0.09193 0.09880 0.12143 0.12628 0.12993 0.15257 0.15668 0.15833 0.15989 0.15993 0.15999 0.16000 0.16001 0.16006 0.16020 0.16051 0.16873 0.18297 0.19381 0.20165 0.21907 0.22003 0.22012 0.22147 0.23101 0.23453 0.24023 0.24453 0.24746 0.24990 0.25004 0.27034 0.28266 0.28906 0.29793 0.30070 0.31688 0.32139 0.33327 0.34474 0.34627 0.34767 0.34943 0.35102 0.35329 0.35544 0.35582 0.35706 0.35726 0.35730 0.35743 0.35764 0.35773 0.35992 0.36119 0.36173 0.37012 0.41458 0.43070 0.43124 0.43168 0.43360 0.46821 0.47117 0.47154 0.47575 0.47809 0.47820 0.47955 0.49326 0.50364 0.53410 0.54513 0.58964 0.63391 1.34971 -1.92561511e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3.34536 2.57387 2.74697 2.54606 2.49550 2.50197 2.57402 2.17877 2.94225 2.96101 2.90790 2.77702 2.90472 2.06311 2.06331 2.05637 2.05954 2.64772 2.63912 2.85324 2.06494 2.06794 2.64342 2.64379 2.63114 2.04818 2.63777 2.04818 2.63399 2.05093 2.63375 2.05077 2.63677 2.04941 2.63129 2.04927 2.03881 2.04915 2.62768 2.04669 2.62808 2.04675 2.03990 2.12253 1.91010 2.25029 1.79334 1.79734 1.93847 1.95921 1.88078 1.86914 1.87979 1.93540 1.98998 1.89762 1.88041 1.90999 1.91946 1.86186 2.00057 1.87448 1.88707 1.89321 1.90815 1.89807 2.07440 2.13494 2.07372 1.93486 1.91519 1.91181 1.91519 1.91453 1.87117 2.10663 2.10963 2.06613 2.10452 2.10088 2.07777 2.10442 2.10126 2.07749 2.11705 2.08818 2.07795 2.11672 2.08855 2.07792 2.09929 2.08651 2.09739 2.09961 2.08497 2.09861 1.92324 2.14283 2.21712 2.08480 2.09857 2.09981 2.07304 2.10632 2.10382 2.07331 2.10616 2.10372 2.00076 2.12703 2.15537 2.08128 2.08177 2.12013 3.10339 3.12655 -3.11963 -0.00072 1.56111 -0.54359 -2.58902 -1.55298 2.62551 0.58008 0.00110 3.14145 3.11785 -0.02498 0.00013 -3.13483 -0.00094 -3.14123 0.00050 3.13534 -3.09058 1.05650 -0.95500 -0.99853 -3.13464 1.13705 1.13753 -0.99857 -3.01007 -0.97990 1.11442 -3.10147 -3.12478 -1.03046 1.03684 1.07578 -3.11309 -1.04579 -0.91069 2.24839 1.22126 -1.90284 -3.01548 0.14360 3.12970 1.01143 -1.03829 -1.02418 3.14074 1.09101 1.01568 -1.10259 3.13087 -3.12822 0.01918 -0.00350 -3.13928 3.12891 -0.01843 0.00480 3.14064 -1.57800 1.51999 0.54026 -2.64493 2.59159 -0.59360 3.10164 -0.04371 0.00258 3.14041 -3.10122 0.04293 -0.00223 -3.14127 -0.00005 -3.13906 3.13580 -0.00320 -0.00257 3.13712 -3.13849 0.00120 -0.00268 3.13682 -3.14054 -0.00104 0.00201 -3.13783 3.14105 0.00122 0.00234 -3.13826 3.14133 0.00073 -0.00105 3.13956 -3.14072 -0.00012 3.14136 0.00244 0.00186 -3.13706 -3.14103 -0.00211 -0.00119 3.13773 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 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0.00004 -0.00008 0.00001 0.00000 0.00009 0.00013 0.00006 0.00012 0.00016 0.00009 0.00016 0.00017 0.00010 0.00017 0.00001 0.00003 -0.00007 -0.00005 -0.00001 -0.00002 0.00008 0.00007 -0.00040 -0.00025 -0.00033 -0.00018 -0.00042 -0.00027 0.00015 0.00010 0.00001 -0.00005 -0.00016 -0.00010 -0.00001 0.00005 0.00003 0.00002 0.00000 -0.00000 -0.00003 -0.00004 -0.00002 -0.00003 0.00001 -0.00003 0.00006 0.00002 0.00000 0.00003 -0.00006 -0.00003 0.00002 0.00000 0.00003 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00004 -0.00002 0.00000 0.00002 0.00003 0.00001 -0.00000 -0.00002 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00002 -0.00000 0.00001 -0.00000 -0.00002 -0.00000 0.00000 -0.00000 -0.00002 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 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-0.00005 -0.00005 0.00001 0.00001 0.00006 0.00004 -0.00001 -0.00003 -0.00116 -0.00115 -0.00117 -0.00116 -0.00116 -0.00115 0.00002 0.00002 0.00001 0.00002 -0.00002 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 -0.00002 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00002 -0.00003 -0.00002 0.00002 0.00002 0.00002 0.00001 3.34535 2.57387 2.74697 2.54607 2.49551 2.50197 2.57402 2.17877 2.94224 2.96100 2.90790 2.77702 2.90471 2.06311 2.06331 2.05636 2.05953 2.64773 2.63910 2.85325 2.06493 2.06795 2.64341 2.64380 2.63112 2.04819 2.63778 2.04818 2.63400 2.05093 2.63373 2.05077 2.63678 2.04940 2.63127 2.04927 2.03881 2.04915 2.62767 2.04669 2.62809 2.04675 2.03990 2.12253 1.91010 2.25029 1.79334 1.79735 1.93846 1.95919 1.88080 1.86914 1.87979 1.93543 1.98997 1.89763 1.88039 1.91000 1.91945 1.86187 2.00056 1.87445 1.88709 1.89319 1.90818 1.89807 2.07436 2.13498 2.07372 1.93486 1.91519 1.91181 1.91518 1.91453 1.87118 2.10666 2.10960 2.06613 2.10452 2.10087 2.07779 2.10442 2.10127 2.07749 2.11705 2.08818 2.07795 2.11671 2.08855 2.07792 2.09929 2.08651 2.09738 2.09961 2.08497 2.09861 1.92323 2.14283 2.21713 2.08481 2.09856 2.09981 2.07304 2.10632 2.10382 2.07331 2.10617 2.10371 2.00075 2.12704 2.15538 2.08129 2.08177 2.12013 3.10339 3.12656 -3.11967 -0.00070 1.56127 -0.54339 -2.58882 -1.55290 2.62562 0.58019 0.00108 3.14145 3.11791 -0.02491 0.00011 -3.13483 -0.00094 -3.14124 0.00051 3.13533 -3.09053 1.05653 -0.95497 -0.99851 -3.13463 1.13705 1.13757 -0.99855 -3.01005 -0.97976 1.11452 -3.10136 -3.12459 -1.03032 1.03699 1.07594 -3.11297 -1.04567 -0.91092 2.24809 1.22100 -1.90317 -3.01573 0.14328 3.12962 1.01137 -1.03837 -1.02425 3.14069 1.09095 1.01562 -1.10263 3.13082 -3.12827 0.01913 -0.00348 -3.13927 3.12896 -0.01839 0.00479 3.14062 -1.57916 1.51884 0.53909 -2.64609 2.59043 -0.59475 3.10165 -0.04369 0.00259 3.14043 -3.10124 0.04293 -0.00225 -3.14126 -0.00006 -3.13906 3.13580 -0.00320 -0.00256 3.13713 -3.13847 0.00122 -0.00267 3.13682 -3.14054 -0.00104 0.00201 -3.13783 3.14104 0.00120 0.00234 -3.13826 3.14133 0.00072 -0.00104 3.13956 -3.14072 -0.00011 3.14134 0.00242 0.00184 -3.13708 -3.14101 -0.00209 -0.00117 3.13774 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.003211 0.000728 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -9.225854e-09 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 24 3 8 19 23 19 23 12 7 8 9 12 10 25 26 27 28 13 14 11 29 30 15 16 17 31 18 32 21 33 22 34 20 35 20 36 37 38 24 39 24 40 41 1.7703 1.362 1.4536 1.3473 1.3206 1.324 1.3621 1.153 1.557 1.5669 1.5388 1.4695 1.5371 1.0918 1.0919 1.0882 1.0899 1.4011 1.3966 1.5099 1.0927 1.0943 1.3988 1.399 1.3923 1.0839 1.3958 1.0839 1.3938 1.0853 1.3937 1.0852 1.3953 1.0845 1.3924 1.0844 1.0789 1.0844 1.3905 1.0831 1.3907 1.0831 1.0795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 3 3 8 2 19 7 7 7 8 8 9 6 6 6 10 10 25 2 2 2 6 6 27 6 6 13 7 7 7 11 11 29 10 10 15 9 9 17 9 9 18 11 11 21 11 11 22 13 13 20 14 14 20 2 2 4 17 17 18 15 15 24 16 16 24 3 3 4 1 1 21 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 8 19 19 23 23 8 9 12 9 12 12 10 25 26 25 26 26 6 27 28 27 28 28 13 14 14 11 29 30 29 30 30 15 16 16 17 31 31 18 32 32 21 33 33 22 34 34 20 35 35 20 36 36 4 37 37 18 38 38 24 39 39 24 40 40 4 41 41 21 22 22 121.6121 109.4406 128.9321 102.7511 102.98 111.0663 112.2547 107.761 107.0939 107.7039 110.8905 114.0175 108.7258 107.7393 109.4345 109.9767 106.6766 114.624 107.3995 108.121 108.473 109.329 108.7513 118.8544 122.323 118.8152 110.8593 109.7322 109.5389 109.7325 109.6943 107.2101 120.7011 120.8728 118.3804 120.5801 120.3714 119.0477 120.5746 120.3931 119.0315 121.298 119.6438 119.0578 121.2789 119.6648 119.0561 120.2804 119.548 120.1714 120.2987 119.46 120.2412 110.1933 122.7752 127.0315 119.4505 120.2391 120.3104 118.7763 120.6834 120.5402 118.7919 120.674 120.534 114.635 121.8701 123.4938 119.2488 119.2768 121.4742 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A72 5 12 6 4 -1 177.8111 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 8 19 3 3 3 19 19 19 3 3 8 8 2 2 23 23 19 19 8 8 8 9 9 9 12 12 12 7 7 7 9 9 9 12 12 12 7 7 8 8 12 12 6 6 6 25 25 25 26 26 26 6 6 14 14 6 6 13 13 7 7 29 29 30 30 10 10 16 16 10 10 15 15 9 9 31 31 9 9 32 32 11 11 33 33 11 11 34 34 13 13 35 35 14 14 36 36 15 15 39 39 16 16 40 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 3 3 8 8 8 8 8 8 19 19 19 19 23 23 19 19 23 23 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 23 23 6 27 28 6 27 28 4 37 4 37 4 41 2 37 3 41 10 25 26 10 25 26 10 25 26 2 27 28 2 27 28 2 27 28 13 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-0.0599 179.8833 -179.95 -0.0067 179.9867 0.1397 0.1068 -179.7403 -179.9678 -0.1208 -0.0683 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 Grimme-D3 -0.0453321363 PCM SMD-Coulomb. 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10.539230 2.133796 3.238752 2.153487 3.196661 3.622143 4.505814 2.853721 4.795677 5.690274 6.734354 3.148501 5.796286 5.259920 7.786761 6.934158 6.973695 6.538148 1.078892 7.301129 8.854452 8.106964 3.160216 8.978335 4.112973 5.067988 3.784780 2.654273 6.270051 5.517550 5.869209 4.885423 7.936494 6.369512 7.805166 7.099231 0.000000 11.218338 7.505998 8.272015 9.629365 6.899583 5.431278 6.181437 6.059368 3.893068 6.137201 7.257553 6.139103 3.400605 3.402266 7.232970 8.567942 2.155624 2.153764 8.436890 1.084362 8.496539 9.668872 9.474964 9.618099 7.234220 6.095022 5.858239 5.903081 5.201942 6.511535 4.285787 4.286869 6.368466 8.844951 2.486473 2.485842 8.321315 0.000000 2.871750 7.963290 7.416430 9.221494 8.393818 6.783737 5.365668 7.657551 6.977495 4.685269 3.415983 7.620231 6.498786 7.969450 2.157904 3.871265 7.107345 8.472820 9.016222 8.083972 1.083064 3.406256 8.259025 2.153388 5.637072 4.923549 7.344402 8.649560 4.739110 5.481693 5.905958 8.539986 2.473715 4.956449 7.038567 9.352727 9.717399 8.716161 0.000000 2.872500 7.357347 6.827209 7.690660 7.138897 6.769608 5.334302 7.662260 7.685091 4.687293 3.415867 6.868619 7.972599 8.541624 3.870928 2.157714 9.034564 9.541705 7.843043 9.770500 3.406210 1.083094 7.047665 2.153538 4.872848 5.590925 7.875154 8.638778 5.492231 4.756657 7.561690 8.603153 4.956199 2.473378 9.436976 10.287169 8.483193 10.663167 4.298453 0.000000 8.552972 3.137178 2.101063 2.154862 6.051765 5.289283 4.938483 4.482473 6.684530 6.215567 6.386085 5.604235 7.065059 7.794097 7.093911 6.226084 8.418378 9.041804 3.143821 9.323146 7.608953 6.798402 1.079469 7.458553 4.071672 4.932369 4.643155 5.166575 7.071243 6.486935 6.474861 7.830178 7.497330 5.963068 8.880282 9.911815 4.173439 10.366160 8.340653 6.990842 0.000000 C19H17ClN4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.6830999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;5;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.42,-.0844,-.3491;-2.229,2.3888,-.6845;-1.2217,2.8985,-1.4463;-2.0786,4.4942,-.0979;-2.3524,.855,2.6463;-1.8424,.039,.2074;-.304,.1493,-.005;-2.6154,.9899,-.7691;-2.3645,-1.3869,-.0423;.5188,-.8091,.871;1.9954,-.6546,.5965;-2.1377,.4722,1.5802;-2.0393,-2.0248,-1.2466;-3.168,-2.0601,.8804;2.6248,-1.4303,-.3828;2.756,.3021,1.2773;-2.5057,-3.3086,-1.5166;-3.634,-3.3478,.6098;-2.7236,3.357,.1112;-3.3046,-3.9767,-.588;3.9767,-1.2651,-.6792;4.1089,.4844,.9967;-1.1719,4.1596,-1.0577;4.7021,-.3046,.0171;.0044,1.1777,.1931;-.0993,-.0415,-1.0604;-2.4286,.6619,-1.7897;-3.6845,.9208,-.569;.2134,-1.8402,.6772;.3166,-.6045,1.9269;-1.4156,-1.5265,-1.9797;-3.4345,-1.5911,1.8205;2.0545,-2.1793,-.9228;2.2889,.9152,2.0413;-2.2418,-3.7876,-2.4531;-4.2534,-3.8555,1.341;-3.532,3.1867,.8051;-3.6648,-4.9778,-.7976;4.455,-1.8742,-1.4363;4.6893,1.2257,1.5323;-.4671,4.8591,-1.4812; 0.2602599 0.1290484 0.0977076 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= 653 652 652 652 653 MxSgAt= 41 MxSgA2= 41. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 638 RedAO= T EigKep= 1.06D-06 NBF= 638 NBsUse= 635 1.00D-06 EigRej= 9.33D-07 NBFU= 635 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 652 651 652 652 652 MxSgAt= 41 MxSgA2= 41. 1 -1.31670919e+00 -2.34498658e+00 -1.35468107e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 17 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010903594 0.002231153 0.010964434 -0.001645989 -0.001574994 -0.011112098 0.014034342 0.011031559 0.005356923 -0.010744843 -0.005117175 0.010866554 -0.002850186 -0.006557631 0.001019657 -0.000719907 -0.002192079 0.000031120 0.000838860 0.002370703 0.004096759 0.000016723 0.005294057 -0.007357294 -0.000129577 0.000677003 -0.000697747 0.001654681 -0.002268386 -0.002034821 -0.001204682 -0.001283555 -0.002147395 0.000851478 0.001401342 -0.000961335 0.001366027 0.004363532 0.003031128 -0.002245247 -0.004390374 0.000076562 0.000929316 0.002579192 -0.003980165 -0.003398558 -0.003045837 0.001385631 0.002117269 0.003847821 -0.000847186 -0.000551749 -0.003467545 -0.003464307 -0.007761030 -0.007807869 -0.011843446 0.001989412 0.001147069 -0.004783989 0.003655302 0.003316142 -0.001637733 -0.001191154 -0.002789442 0.004192031 -0.000038938 0.004264335 0.016902563 -0.005565274 -0.001064315 -0.005633491 -0.000662925 -0.000526261 0.000336305 -0.000012481 0.000073361 -0.000706314 0.000823401 0.000115980 0.000744029 -0.001038345 -0.001022819 -0.000363157 0.000039902 0.000798226 -0.000677637 -0.001019465 -0.000672846 0.000421909 -0.000188531 0.000037878 0.000729593 -0.000438048 -0.000569309 0.000969231 -0.000335101 0.000381933 -0.001149293 -0.001109072 -0.000519724 -0.000243696 0.000828957 0.001364464 -0.000487011 -0.000192712 -0.001118838 -0.001149591 0.000805399 -0.000073864 -0.000302200 0.000520525 0.000275552 -0.001502690 0.001073130 0.000511324 0.000401964 0.000492128 -0.000234793 0.001136603 0.000103367 0.000215032 0.000419600 0.016902563 0.004080311 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1413.78448560294 -1413.78448961965 -0.000004016710 -1413.78448960079 0.000000018867 -1413.78448967451 -0.000000073720 -1413.78448967649 -0.000000001988 -1413.78448967756 -0.000000001071 -1413.78448967799 -0.000000000425 -1413.78448967788 0.000000000109 -1413.78448967790 -0.000000000020 -1413.78448967787 0.000000000031 -1413.78448968 10 1.408474958411e+03 -7.301903939685e+03 2.482237478225e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830260911 LenY= 2829822005 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT172458.900S 2021-07-13T22:17:04.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.325613 0.090558 -0.156507 -0.236410 -0.313677 1.809776 -0.607116 -0.841728 0.776030 -0.433381 0.191874 -0.402953 -0.363867 -0.195914 -0.222420 -0.087689 -0.450471 -0.620313 -0.052409 -0.162196 -0.892836 -0.918957 -0.012168 0.770275 0.219576 0.180560 0.213467 0.224245 0.173149 0.173387 0.159010 0.157638 0.156286 0.158080 0.160202 0.161281 0.189131 0.159654 0.175190 0.176237 0.169793 -0.00000 -101.55618 -14.41102 -14.34850 -14.32797 -14.31675 -10.24696 -10.24596 -10.23825 -10.23725 -10.22697 -10.22636 -10.20299 -10.18904 -10.18668 -10.18650 -10.18524 -10.18389 -10.18344 -10.18199 -10.18173 -10.18141 -10.18140 -10.18028 -10.17448 -9.47074 -7.23514 -7.22568 -7.22537 -1.09250 -0.93581 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0.70525 0.70622 0.71024 0.71432 0.71777 0.72069 0.72629 0.73113 0.73476 0.74458 0.74515 0.74973 0.75268 0.75950 0.76392 0.77149 0.77344 0.78267 0.78805 0.79158 0.79376 0.80319 0.80889 0.81479 0.81817 0.82747 0.83819 0.84390 0.84398 0.84900 0.85152 0.86208 0.86450 0.86644 0.86820 0.87204 0.87540 0.87940 0.88237 0.88449 0.89036 0.89831 0.90627 0.91168 0.91991 0.92734 0.93498 0.94153 0.94438 0.94639 0.95896 0.96154 0.96360 0.97357 0.98413 0.99019 0.99412 1.00712 1.01240 1.01955 1.02573 1.03071 1.03880 1.04186 1.05007 1.05661 1.06282 1.07190 1.07654 1.08530 1.09412 1.10274 1.10588 1.11285 1.11623 1.12741 1.14529 1.15400 1.17139 1.17750 1.18602 1.20404 1.20776 1.21100 1.23509 1.25110 1.25957 1.26821 1.28687 1.29824 1.30609 1.32235 1.32620 1.33398 1.33935 1.34198 1.36717 1.38385 1.42020 1.42669 1.43637 1.46832 1.47025 1.48211 1.49508 1.50079 1.50567 1.50931 1.51375 1.53153 1.54094 1.54318 1.55269 1.55890 1.56429 1.57213 1.57803 1.58800 1.60345 1.61573 1.62254 1.62824 1.63567 1.64543 1.64762 1.65419 1.66549 1.67408 1.67958 1.68891 1.69132 1.69473 1.70576 1.71247 1.71358 1.71786 1.72602 1.73730 1.75274 1.76147 1.76574 1.77126 1.77759 1.78105 1.78689 1.79064 1.80705 1.81088 1.82197 1.82454 1.82984 1.84213 1.86595 1.87228 1.88153 1.88494 1.90479 1.91491 1.92094 1.93104 1.94026 1.94437 1.95101 1.95986 1.96138 1.96579 1.96922 1.97188 1.99031 1.99499 1.99944 2.01831 2.02424 2.03311 2.05418 2.05937 2.07698 2.08091 2.09264 2.10203 2.10441 2.11494 2.11801 2.12333 2.15975 2.18062 2.19109 2.20635 2.21378 2.23589 2.25743 2.26753 2.27135 2.28034 2.29149 2.29566 2.30574 2.32666 2.33226 2.34387 2.35012 2.37110 2.37655 2.39991 2.40267 2.40847 2.41361 2.42308 2.42651 2.43503 2.44136 2.46305 2.46973 2.47537 2.51787 2.52575 2.54370 2.54611 2.57245 2.58475 2.59051 2.61644 2.62602 2.63181 2.63484 2.64559 2.65331 2.66592 2.67195 2.68683 2.68928 2.69431 2.70054 2.70765 2.72033 2.72895 2.73779 2.74298 2.75182 2.75583 2.76166 2.76988 2.77274 2.78175 2.79403 2.79880 2.80615 2.81588 2.81928 2.82943 2.83680 2.84406 2.85362 2.86065 2.86427 2.86862 2.87974 2.89656 2.90400 2.90956 2.92180 2.92404 2.93426 2.94095 2.94389 2.95344 2.95850 2.96932 2.98179 2.98789 3.00092 3.03666 3.05920 3.07357 3.08550 3.09992 3.10075 3.12437 3.13618 3.15781 3.18485 3.18876 3.20618 3.22056 3.22576 3.26623 3.29480 3.35178 3.38682 3.39105 3.40641 3.46718 3.49731 3.51546 3.53213 3.53791 3.56530 3.57132 3.60959 3.64254 3.66528 3.67696 3.68451 3.74886 3.80043 3.81178 3.82159 3.84556 3.86436 3.89023 3.93288 3.97737 3.99247 3.99945 4.03501 4.03822 4.06442 4.08798 4.11907 4.14973 4.15355 4.16144 4.16966 4.21260 4.28024 4.33929 4.39922 4.46384 4.63488 4.66181 4.80920 4.83809 4.85027 5.09322 5.43630 9.77548 23.55826 23.60966 23.79451 23.86459 23.89347 23.92425 23.93464 23.94318 23.95762 23.96056 23.96308 23.97192 24.06755 24.08081 24.09451 24.09574 24.17671 24.19210 24.38427 25.83023 26.11226 26.59717 35.47318 35.53499 35.67362 35.90560 215.76693 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.343812 0.098168 -0.160905 -0.238973 -0.323738 1.736945 -0.518443 -0.901771 0.886457 -1.069912 0.767549 -0.306128 -0.481562 -0.175345 -0.046754 -0.369336 -0.443029 -0.597157 -0.058285 -0.185537 -1.054376 -0.769476 -0.016022 0.838238 0.217045 0.184817 0.212447 0.225231 0.178338 0.175959 0.160687 0.160677 0.160043 0.160398 0.161926 0.163013 0.191976 0.161725 0.176957 0.178284 0.176055 -0.00000 -1.49830853e+00 -2.27070246e+00 -1.30227019e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8083 -5.7715 -3.3100 7.6662 -159.9184 -158.2149 -155.8503 14.7943 8.2949 2.2071 -1.9239 -0.2204 2.1443 14.7943 8.2949 2.2071 -163.1862 -139.5833 -45.6310 30.9088 -14.7588 -1.5220 32.6970 -24.3314 -33.6909 25.7088 -9899.8299 -4811.0221 -1234.5144 63.7060 -8.9712 507.0430 -52.3719 95.4626 -3.0543 -2203.6167 -1746.4518 -887.3502 20.9049 -10.1710 66.2173 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1413.7844897 2.104E-9 4.303E-6 -12.1508996,2.2308699,9.9200296,-2.8154117,0.9882336,-5.4403834 C01 [X(C19H17Cl1N4)] 0.3837426 1.3333556 -2.6780273 0.000002904 0.000001009 -0.000000827 0.000000148 0.000010204 0.000002791 0.000003225 0.000005665 -0.000002958 0.000003994 0.000011359 -0.000001054 -0.000003775 0.000004028 0.000006114 0.000000119 -0.000000041 0.000002188 -0.000003296 0.000000477 0.000000540 -0.000000020 0.000003171 -0.000004146 -0.000000315 -0.000005140 -0.000001339 -0.000000964 -0.000002645 0.000001587 0.000001748 0.000001949 -0.000001529 -0.000001431 -0.000000424 0.000004946 0.000001338 -0.000003482 -0.000003894 -0.000003580 -0.000004078 0.000003601 0.000000202 -0.000006964 -0.000003909 -0.000002805 0.000003715 0.000005655 0.000000685 -0.000007757 -0.000001788 -0.000001725 -0.000007060 -0.000000731 0.000000011 0.000006906 0.000005023 -0.000001522 -0.000012032 -0.000002137 0.000003428 -0.000002311 0.000000638 -0.000002564 0.000000608 0.000001656 0.000000913 0.000013474 -0.000001855 0.000000621 0.000001838 -0.000004201 0.000000496 0.000003705 0.000000587 0.000002147 0.000000383 -0.000000921 0.000004223 0.000001095 -0.000001779 0.000000545 0.000004055 -0.000000794 -0.000002631 -0.000002041 0.000002230 -0.000001745 -0.000001434 0.000002492 0.000001972 -0.000003826 -0.000005087 -0.000003713 -0.000003425 0.000003789 0.000000959 -0.000004964 -0.000002762 -0.000002594 0.000003144 0.000003784 0.000002584 -0.000009734 -0.000005892 -0.000004063 -0.000009898 0.000002757 -0.000000298 0.000009060 0.000002602 -0.000001060 -0.000012469 -0.000002045 0.000002278 -0.000004055 -0.000004040 -0.000000785 0.000004778 0.000002617 0.000004346 0.000013157 -0.000001909 319.6830999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;5;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.9736,-.0443,3.9954;-3.2189,.8988,.3859;-2.7215,1.6091,1.4362;-4.4849,.3598,2.0908;-2.5523,-2.457,-.9391;-1.4814,-.0773,-1.1935;-.3574,.0409,-.1226;-2.6175,.9705,-.9355;-.9561,.1669,-2.6191;.8281,-.9101,-.3524;1.8806,-.7249,.7142;-2.0739,-1.4169,-1.0756;-.2212,1.3312,-2.8787;-1.2034,-.721,-3.6683;2.9222,.1921,.5382;1.8095,-1.4266,1.9224;.2576,1.5959,-4.1591;-.7219,-.4558,-4.9513;-4.268,.1616,.7998;.0102,.7019,-5.2015;3.8734,.4073,1.534;2.7496,-1.2268,2.9317;-3.5131,1.2516,2.431;3.772,-.3076,2.7224;-.7898,-.1489,.8618;-.0099,1.0759,-.1179;-2.1984,1.9684,-1.0485;-3.4068,.8362,-1.6749;1.2642,-.7248,-1.3371;.4737,-1.9454,-.3449;-.0127,2.0366,-2.0826;-1.7684,-1.6298,-3.496;2.9976,.7469,-.3915;1.0101,-2.1433,2.0811;.8266,2.501,-4.3407;-.9209,-1.1597,-5.7518;-4.8249,-.4844,.1391;.386,.9072,-6.1977;4.6784,1.1165,1.3854;2.6872,-1.778,3.862;-3.3909,1.6483,3.4274; Gaussian 16 GINC-CIBELES21 PAULAPLA Optimization fenbuconazole CONF43 octanol EM64L-G16RevC.01 117 C1[X(C19H17ClN4)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.6830999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;5;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.9736,-.0443,3.9954;-3.2189,.8988,.3859;-2.7215,1.6091,1.4362;-4.4849,.3598,2.0908;-2.5523,-2.457,-.9391;-1.4814,-.0773,-1.1935;-.3574,.0409,-.1226;-2.6175,.9705,-.9355;-.9561,.1669,-2.6191;.8281,-.9101,-.3524;1.8806,-.7249,.7142;-2.0739,-1.4169,-1.0756;-.2212,1.3312,-2.8787;-1.2034,-.721,-3.6683;2.9222,.1921,.5382;1.8095,-1.4266,1.9224;.2576,1.5959,-4.1591;-.7219,-.4558,-4.9513;-4.268,.1616,.7998;.0102,.7019,-5.2015;3.8734,.4073,1.534;2.7496,-1.2268,2.9317;-3.5131,1.2516,2.431;3.772,-.3076,2.7224;-.7898,-.1489,.8618;-.0099,1.0759,-.1179;-2.1984,1.9684,-1.0485;-3.4068,.8362,-1.6749;1.2642,-.7248,-1.3371;.4737,-1.9454,-.3449;-.0127,2.0366,-2.0826;-1.7684,-1.6298,-3.496;2.9976,.7469,-.3915;1.0101,-2.1433,2.0811;.8266,2.501,-4.3407;-.9209,-1.1597,-5.7518;-4.8249,-.4844,.1391;.386,.9072,-6.1977;4.6784,1.1165,1.3854;2.6872,-1.778,3.862;-3.3909,1.6483,3.4274; Optimization fenbuconazole CONF43 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/fenbuconazole/octanol/CONF43/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 24 3 8 19 23 19 23 12 7 8 9 12 10 25 26 27 28 13 14 11 29 30 15 16 17 31 18 32 21 33 22 34 20 35 20 36 37 38 24 39 24 40 41 1.7703 1.362 1.4536 1.3473 1.3206 1.324 1.3621 1.153 1.557 1.5669 1.5388 1.4695 1.5371 1.0918 1.0919 1.0882 1.0899 1.4011 1.3966 1.5099 1.0927 1.0943 1.3988 1.399 1.3923 1.0839 1.3958 1.0839 1.3938 1.0853 1.3937 1.0852 1.3953 1.0845 1.3924 1.0844 1.0789 1.0844 1.3905 1.0831 1.3907 1.0831 1.0795 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 3 3 8 2 19 7 7 7 8 8 9 6 6 6 10 10 25 2 2 2 6 6 27 6 6 13 7 7 7 11 11 29 10 10 15 9 9 17 9 9 18 11 11 21 11 11 22 13 13 20 14 14 20 2 2 4 17 17 18 15 15 24 16 16 24 3 3 4 1 1 21 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 8 19 19 23 23 8 9 12 9 12 12 10 25 26 25 26 26 6 27 28 27 28 28 13 14 14 11 29 30 29 30 30 15 16 16 17 31 31 18 32 32 21 33 33 22 34 34 20 35 35 20 36 36 4 37 37 18 38 38 24 39 39 24 40 40 4 41 41 21 22 22 121.6121 109.4406 128.9321 102.7511 102.98 111.0663 112.2547 107.761 107.0939 107.7039 110.8905 114.0175 108.7258 107.7393 109.4345 109.9767 106.6766 114.624 107.3995 108.121 108.473 109.329 108.7513 118.8544 122.323 118.8152 110.8593 109.7322 109.5389 109.7325 109.6943 107.2101 120.7011 120.8728 118.3804 120.5801 120.3714 119.0477 120.5746 120.3931 119.0315 121.298 119.6438 119.0578 121.2789 119.6648 119.0561 120.2804 119.548 120.1714 120.2987 119.46 120.2412 110.1933 122.7752 127.0315 119.4505 120.2391 120.3104 118.7763 120.6834 120.5402 118.7919 120.674 120.534 114.635 121.8701 123.4938 119.2488 119.2768 121.4742 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A72 A73 5 5 12 12 6 6 4 4 -1 -2 177.8111 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.138 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 8 19 3 3 3 19 19 19 3 3 8 8 2 2 23 23 19 19 8 8 8 9 9 9 12 12 12 7 7 7 9 9 9 12 12 12 7 7 8 8 12 12 6 6 6 25 25 25 26 26 26 6 6 14 14 6 6 13 13 7 7 29 29 30 30 10 10 16 16 10 10 15 15 9 9 31 31 9 9 32 32 11 11 33 33 11 11 34 34 13 13 35 35 14 14 36 36 15 15 39 39 16 16 40 40 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 3 3 8 8 8 8 8 8 19 19 19 19 23 23 19 19 23 23 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 23 23 6 27 28 6 27 28 4 37 4 37 4 41 2 37 3 41 10 25 26 10 25 26 10 25 26 2 27 28 2 27 28 2 27 28 13 14 13 14 13 14 11 29 30 11 29 30 11 29 30 17 31 17 31 18 32 18 32 15 16 15 16 15 16 21 33 21 33 22 34 22 34 20 35 20 35 20 36 20 36 24 39 24 39 24 40 24 40 18 38 18 38 17 38 17 38 1 22 1 22 1 21 1 21 -178.7417 -0.0415 89.4452 -31.1454 -148.3397 -88.979 150.4304 33.2361 0.0629 179.9917 178.6399 -1.4313 0.0077 -179.6124 -0.054 -179.979 0.0286 179.6417 -177.0773 60.533 -54.7174 -57.2118 -179.6015 65.1481 65.1756 -57.2141 -172.4645 -56.1442 63.8516 -177.7011 -179.0366 -59.0408 59.4065 61.6375 -178.3667 -59.9194 -52.1788 128.8233 69.9733 -109.0246 -172.7743 8.2278 179.3184 57.9509 -59.4899 -58.6812 179.9513 62.5105 58.1939 -63.1736 179.3856 -179.2338 1.0991 -0.2003 -179.8674 179.2731 -1.0561 0.2749 179.9457 -90.4128 87.0892 30.9545 -151.5435 148.4871 -34.0108 177.7107 -2.5046 0.1476 179.9323 -177.6867 2.46 -0.128 -179.9813 -0.0031 -179.8549 179.6684 -0.1835 -0.147 179.7439 -179.8222 0.0687 -0.1535 179.7263 -179.9395 -0.0597 0.115 -179.7844 179.9692 0.0698 0.1343 -179.809 179.9852 0.0419 -0.0599 179.8833 -179.95 -0.0067 179.9867 0.1397 0.1068 -179.7403 -179.9678 -0.1208 -0.0683 179.7787 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00082 0.00109 0.00204 0.00276 0.00477 0.00573 0.00870 0.01545 0.01565 0.01708 0.01715 0.01728 0.01777 0.02005 0.02140 0.02229 0.02318 0.02387 0.02465 0.02548 0.02637 0.02645 0.02850 0.02866 0.02880 0.02887 0.03699 0.03808 0.03931 0.04275 0.04347 0.04468 0.05056 0.05615 0.05815 0.06079 0.06640 0.07307 0.07420 0.07865 0.08491 0.08562 0.08783 0.10833 0.10868 0.10962 0.11191 0.11463 0.11628 0.11687 0.11866 0.12086 0.12188 0.12455 0.12568 0.12867 0.13442 0.15081 0.16418 0.17175 0.17751 0.18169 0.18570 0.18757 0.19018 0.19373 0.19538 0.19606 0.20143 0.21387 0.22809 0.23258 0.24203 0.24771 0.25385 0.25831 0.27911 0.28389 0.28978 0.29154 0.29981 0.31454 0.32465 0.33035 0.33426 0.33816 0.33926 0.34301 0.34417 0.35056 0.35321 0.35495 0.35566 0.35587 0.35751 0.35907 0.35937 0.36074 0.36094 0.36907 0.37208 0.37687 0.40235 0.40836 0.40874 0.41678 0.41780 0.44270 0.46167 0.46203 0.46276 0.46378 0.49916 0.50219 0.50237 0.55652 1.24631 Angle between quadratic step and forces= 63.16 degrees. 1 2 3 0.00176556 0.00000224 0.00000000 0.00000136 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3.34536 2.57387 2.74697 2.54606 2.49550 2.50197 2.57402 2.17877 2.94225 2.96101 2.90790 2.77702 2.90472 2.06311 2.06331 2.05637 2.05954 2.64772 2.63912 2.85324 2.06494 2.06794 2.64342 2.64379 2.63114 2.04818 2.63777 2.04818 2.63399 2.05093 2.63375 2.05077 2.63677 2.04941 2.63129 2.04927 2.03881 2.04915 2.62768 2.04669 2.62808 2.04675 2.03990 2.12253 1.91010 2.25029 1.79334 1.79734 1.93847 1.95921 1.88078 1.86914 1.87979 1.93540 1.98998 1.89762 1.88041 1.90999 1.91946 1.86186 2.00057 1.87448 1.88707 1.89321 1.90815 1.89807 2.07440 2.13494 2.07372 1.93486 1.91519 1.91181 1.91519 1.91453 1.87117 2.10663 2.10963 2.06613 2.10452 2.10088 2.07777 2.10442 2.10126 2.07749 2.11705 2.08818 2.07795 2.11672 2.08855 2.07792 2.09929 2.08651 2.09739 2.09961 2.08497 2.09861 1.92324 2.14283 2.21712 2.08480 2.09857 2.09981 2.07304 2.10632 2.10382 2.07331 2.10616 2.10372 2.00076 2.12703 2.15537 2.08128 2.08177 2.12013 3.10339 3.12655 -3.11963 -0.00072 1.56111 -0.54359 -2.58902 -1.55298 2.62551 0.58008 0.00110 3.14145 3.11785 -0.02498 0.00013 -3.13483 -0.00094 -3.14123 0.00050 3.13534 -3.09058 1.05650 -0.95500 -0.99853 -3.13464 1.13705 1.13753 -0.99857 -3.01007 -0.97990 1.11442 -3.10147 -3.12478 -1.03046 1.03684 1.07578 -3.11309 -1.04579 -0.91069 2.24839 1.22126 -1.90284 -3.01548 0.14360 3.12970 1.01143 -1.03829 -1.02418 3.14074 1.09101 1.01568 -1.10259 3.13087 -3.12822 0.01918 -0.00350 -3.13928 3.12891 -0.01843 0.00480 3.14064 -1.57800 1.51999 0.54026 -2.64493 2.59159 -0.59360 3.10164 -0.04371 0.00258 3.14041 -3.10122 0.04293 -0.00223 -3.14127 -0.00005 -3.13906 3.13580 -0.00320 -0.00257 3.13712 -3.13849 0.00120 -0.00268 3.13682 -3.14054 -0.00104 0.00201 -3.13783 3.14105 0.00122 0.00234 -3.13826 3.14133 0.00073 -0.00105 3.13956 -3.14072 -0.00012 3.14136 0.00244 0.00186 -3.13706 -3.14103 -0.00211 -0.00119 3.13773 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00002 0.00002 -0.00004 0.00004 -0.00000 -0.00000 0.00001 -0.00000 0.00004 -0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00003 -0.00000 0.00003 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00003 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00005 0.00001 -0.00002 -0.00000 -0.00003 -0.00001 0.00010 -0.00010 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00008 0.00012 0.00012 0.00011 0.00016 0.00016 0.00001 -0.00000 -0.00002 -0.00003 0.00002 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 0.00002 -0.00003 -0.00003 0.00001 -0.00003 -0.00003 0.00001 -0.00004 -0.00004 -0.00007 -0.00005 -0.00007 -0.00005 -0.00005 -0.00004 0.00028 0.00024 0.00026 0.00026 0.00022 0.00024 0.00026 0.00023 0.00025 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00306 -0.00298 -0.00302 -0.00294 -0.00305 -0.00297 0.00011 0.00011 0.00003 0.00004 -0.00012 -0.00007 -0.00004 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00002 -0.00005 -0.00004 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00006 -0.00004 -0.00005 -0.00004 0.00006 0.00004 0.00004 0.00003 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00002 0.00002 -0.00004 0.00004 -0.00000 -0.00000 0.00001 -0.00000 0.00004 -0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00003 -0.00000 0.00003 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00003 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00005 0.00001 -0.00002 -0.00000 -0.00003 -0.00001 0.00010 -0.00010 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00008 0.00012 0.00013 0.00011 0.00016 0.00016 0.00001 -0.00000 -0.00002 -0.00003 0.00002 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 0.00002 -0.00003 -0.00003 0.00001 -0.00003 -0.00003 0.00001 -0.00004 -0.00004 -0.00007 -0.00005 -0.00007 -0.00005 -0.00005 -0.00004 0.00028 0.00024 0.00026 0.00026 0.00022 0.00024 0.00026 0.00023 0.00025 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00306 -0.00298 -0.00302 -0.00294 -0.00305 -0.00297 0.00011 0.00011 0.00003 0.00004 -0.00012 -0.00007 -0.00004 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00002 -0.00005 -0.00004 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00006 -0.00004 -0.00005 -0.00004 0.00006 0.00004 0.00004 0.00003 3.34537 2.57387 2.74698 2.54606 2.49550 2.50197 2.57402 2.17877 2.94225 2.96101 2.90790 2.77702 2.90472 2.06311 2.06331 2.05637 2.05954 2.64772 2.63911 2.85325 2.06492 2.06796 2.64339 2.64382 2.63114 2.04818 2.63777 2.04818 2.63403 2.05093 2.63372 2.05077 2.63678 2.04941 2.63128 2.04927 2.03881 2.04915 2.62765 2.04669 2.62811 2.04675 2.03990 2.12252 1.91010 2.25030 1.79335 1.79734 1.93848 1.95922 1.88077 1.86913 1.87980 1.93541 1.98996 1.89762 1.88043 1.91001 1.91945 1.86186 2.00058 1.87445 1.88708 1.89318 1.90817 1.89807 2.07439 2.13494 2.07372 1.93491 1.91519 1.91179 1.91519 1.91450 1.87116 2.10673 2.10953 2.06613 2.10452 2.10088 2.07778 2.10443 2.10126 2.07749 2.11705 2.08819 2.07795 2.11672 2.08854 2.07792 2.09929 2.08651 2.09738 2.09961 2.08497 2.09861 1.92323 2.14283 2.21712 2.08480 2.09856 2.09982 2.07304 2.10631 2.10383 2.07330 2.10617 2.10371 2.00075 2.12703 2.15538 2.08129 2.08176 2.12013 3.10338 3.12655 -3.11962 -0.00074 1.56119 -0.54347 -2.58889 -1.55287 2.62566 0.58024 0.00111 3.14144 3.11783 -0.02502 0.00016 -3.13483 -0.00094 -3.14121 0.00048 3.13534 -3.09059 1.05649 -0.95501 -0.99855 -3.13465 1.13703 1.13751 -0.99859 -3.01010 -0.97989 1.11439 -3.10150 -3.12476 -1.03049 1.03681 1.07578 -3.11312 -1.04583 -0.91076 2.24834 1.22120 -1.90289 -3.01553 0.14356 3.12997 1.01168 -1.03803 -1.02392 3.14097 1.09126 1.01594 -1.10236 3.13112 -3.12821 0.01919 -0.00350 -3.13929 3.12890 -0.01844 0.00480 3.14065 -1.58106 1.51701 0.53724 -2.64787 2.58854 -0.59657 3.10175 -0.04360 0.00261 3.14045 -3.10134 0.04287 -0.00227 -3.14125 -0.00005 -3.13906 3.13581 -0.00319 -0.00257 3.13712 -3.13849 0.00120 -0.00267 3.13681 -3.14053 -0.00104 0.00201 -3.13781 3.14101 0.00118 0.00234 -3.13826 3.14133 0.00073 -0.00105 3.13956 -3.14072 -0.00011 3.14130 0.00239 0.00181 -3.13710 -3.14097 -0.00207 -0.00115 3.13776 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.008326 0.001766 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.409795e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 24 3 8 19 23 19 23 12 7 8 9 12 10 25 26 27 28 13 14 11 29 30 15 16 17 31 18 32 21 33 22 34 20 35 20 36 37 38 24 39 24 40 41 1.7703 1.362 1.4536 1.3473 1.3206 1.324 1.3621 1.153 1.557 1.5669 1.5388 1.4695 1.5371 1.0918 1.0919 1.0882 1.0899 1.4011 1.3966 1.5099 1.0927 1.0943 1.3988 1.399 1.3923 1.0839 1.3958 1.0839 1.3938 1.0853 1.3937 1.0852 1.3953 1.0845 1.3924 1.0844 1.0789 1.0844 1.3905 1.0831 1.3907 1.0831 1.0795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 3 3 8 2 19 7 7 7 8 8 9 6 6 6 10 10 25 2 2 2 6 6 27 6 6 13 7 7 7 11 11 29 10 10 15 9 9 17 9 9 18 11 11 21 11 11 22 13 13 20 14 14 20 2 2 4 17 17 18 15 15 24 16 16 24 3 3 4 1 1 21 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 8 19 19 23 23 8 9 12 9 12 12 10 25 26 25 26 26 6 27 28 27 28 28 13 14 14 11 29 30 29 30 30 15 16 16 17 31 31 18 32 32 21 33 33 22 34 34 20 35 35 20 36 36 4 37 37 18 38 38 24 39 39 24 40 40 4 41 41 21 22 22 121.6121 109.4406 128.9321 102.7511 102.98 111.0663 112.2547 107.761 107.0939 107.7039 110.8905 114.0175 108.7258 107.7393 109.4345 109.9767 106.6766 114.624 107.3995 108.121 108.473 109.329 108.7513 118.8544 122.323 118.8152 110.8593 109.7322 109.5389 109.7325 109.6943 107.2101 120.7011 120.8728 118.3804 120.5801 120.3714 119.0477 120.5746 120.3931 119.0315 121.298 119.6438 119.0578 121.2789 119.6648 119.0561 120.2804 119.548 120.1714 120.2987 119.46 120.2412 110.1933 122.7752 127.0315 119.4505 120.2391 120.3104 118.7763 120.6834 120.5402 118.7919 120.674 120.534 114.635 121.8701 123.4938 119.2488 119.2768 121.4742 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A72 5 12 6 4 -1 177.8111 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 8 19 3 3 3 19 19 19 3 3 8 8 2 2 23 23 19 19 8 8 8 9 9 9 12 12 12 7 7 7 9 9 9 12 12 12 7 7 8 8 12 12 6 6 6 25 25 25 26 26 26 6 6 14 14 6 6 13 13 7 7 29 29 30 30 10 10 16 16 10 10 15 15 9 9 31 31 9 9 32 32 11 11 33 33 11 11 34 34 13 13 35 35 14 14 36 36 15 15 39 39 16 16 40 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 3 3 8 8 8 8 8 8 19 19 19 19 23 23 19 19 23 23 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 23 23 6 27 28 6 27 28 4 37 4 37 4 41 2 37 3 41 10 25 26 10 25 26 10 25 26 2 27 28 2 27 28 2 27 28 13 14 13 14 13 14 11 29 30 11 29 30 11 29 30 17 31 17 31 18 32 18 32 15 16 15 16 15 16 21 33 21 33 22 34 22 34 20 35 20 35 20 36 20 36 24 39 24 39 24 40 24 40 18 38 18 38 17 38 17 38 1 22 1 22 1 21 1 -178.7417 -0.0415 89.4452 -31.1454 -148.3397 -88.979 150.4304 33.2361 0.0629 179.9917 178.6399 -1.4313 0.0077 -179.6124 -0.054 -179.979 0.0286 179.6417 -177.0773 60.533 -54.7174 -57.2118 -179.6015 65.1481 65.1756 -57.2141 -172.4645 -56.1442 63.8516 -177.7011 -179.0366 -59.0408 59.4065 61.6375 -178.3667 -59.9194 -52.1788 128.8233 69.9733 -109.0246 -172.7743 8.2278 179.3184 57.9509 -59.4899 -58.6812 179.9513 62.5105 58.1939 -63.1736 179.3856 -179.2338 1.0991 -0.2003 -179.8674 179.2731 -1.0561 0.2749 179.9457 -90.4128 87.0892 30.9545 -151.5435 148.4871 -34.0108 177.7107 -2.5046 0.1476 179.9323 -177.6867 2.46 -0.128 -179.9813 -0.0031 -179.8549 179.6684 -0.1835 -0.147 179.7439 -179.8222 0.0687 -0.1535 179.7263 -179.9395 -0.0597 0.115 -179.7844 179.9692 0.0698 0.1343 -179.809 179.9852 0.0419 -0.0599 179.8833 -179.95 -0.0067 179.9867 0.1397 0.1068 -179.7403 -179.9678 -0.1208 -0.0683 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 1997.4554584557 41 41 41 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0450364493 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 9.001992 0.000000 8.276358 1.362035 0.000000 9.656838 2.190826 2.258056 0.000000 9.317196 3.669055 4.712195 4.566215 0.000000 8.282116 2.542885 3.361131 4.471960 2.621945 0.000000 6.736858 3.030343 3.237020 4.694355 3.423975 1.556972 0.000000 9.108748 1.453633 2.458409 3.608125 3.428183 1.566897 2.575492 0.000000 8.885842 3.832250 4.652118 5.888329 3.500683 1.538793 2.570367 2.498098 0.000000 6.069473 4.494019 4.705937 5.984190 3.763555 2.595197 1.537113 3.968540 3.079155 0.000000 4.560298 5.361821 5.210365 6.602333 5.038268 3.919410 2.509026 5.082205 4.466883 1.509872 0.000000 8.790139 2.968155 3.985706 4.358449 1.152954 1.469536 2.445324 2.452578 2.477925 3.033397 4.395465 0.000000 8.725326 4.453245 4.994755 6.619577 4.852454 2.532177 3.046236 3.106213 1.401111 3.536430 4.642594 3.773014 0.000000 9.866430 4.808633 5.812953 6.715914 3.504485 2.572234 3.724005 3.511290 1.396560 3.893320 5.358881 2.822057 2.408263 0.000000 4.026988 6.183530 5.887751 7.569917 6.258602 4.739528 3.348929 5.784990 5.001042 2.528466 1.398840 5.491261 4.780521 5.962308 0.000000 4.027391 5.749195 5.475558 6.545131 5.317437 4.728597 3.321297 5.788980 5.550960 2.530780 1.399032 4.905984 5.897434 6.389971 2.403016 0.000000 9.561741 5.764470 6.338966 7.942275 5.889751 3.823385 4.369139 4.364472 2.426242 4.593025 5.636389 4.901054 1.392340 2.782689 5.579878 6.966236 0.000000 10.613755 6.046206 7.004519 8.026027 4.842821 3.852468 4.867855 4.664190 2.425266 4.874273 6.240462 4.215783 2.782014 1.395846 6.620693 7.389084 2.407540 0.000000 9.780668 1.347319 2.211777 1.323986 3.581205 3.434426 4.019701 2.527798 4.759976 5.333554 6.212727 3.289866 5.592508 5.489512 7.194996 6.381074 6.865020 6.784682 0.000000 10.477365 6.456415 7.234944 8.573231 5.891761 4.346970 5.134898 5.017530 2.808709 5.175020 6.366279 5.084854 2.417588 2.418333 6.456269 7.649717 1.395321 1.392417 7.389896 0.000000 2.733665 7.201487 6.704259 8.376998 7.457251 6.028980 4.558369 6.967654 6.374218 3.816818 2.434202 6.745991 6.090262 7.356061 1.393850 2.788210 6.848224 7.995061 8.178150 7.770328 0.000000 2.734222 6.828098 6.341303 7.454044 6.678847 6.020007 4.537567 6.970644 6.818093 3.818129 2.434029 6.273824 7.009269 7.709908 2.787841 1.393720 8.028519 8.647999 7.464543 8.796212 2.426306 0.000000 8.726457 2.095952 1.320564 1.362113 5.102397 4.362334 4.236108 3.494849 5.763445 5.591628 5.995415 4.635535 6.247824 6.813691 6.790999 5.980033 7.600304 8.074885 2.102006 8.424337 7.488523 6.753857 0.000000 1.770287 7.469088 6.891532 8.307860 7.617282 6.556311 5.026644 7.472569 7.149208 4.299264 2.790012 7.058987 7.071252 8.109634 2.396322 2.396585 7.957897 8.893919 8.279942 8.829335 1.390510 1.390720 7.455747 0.000000 6.561078 2.687917 2.674375 3.927235 3.417147 2.169680 1.091753 2.797125 3.499094 2.161337 2.735754 2.647653 4.062640 4.584736 3.741632 3.084422 5.417566 5.821563 3.492575 6.174688 4.744160 4.239576 3.440939 4.929186 0.000000 6.558163 3.253189 3.170560 5.041514 4.429443 2.156906 1.091857 2.734845 2.824487 2.168320 2.740267 3.375144 2.780629 4.154394 3.131873 3.706159 4.083263 5.120067 4.450798 5.097367 4.272699 4.713548 4.335871 4.927837 1.751637 0.000000 8.996159 2.059909 2.564544 4.203691 4.440889 2.172519 2.821711 1.088183 2.693553 4.234427 5.196076 3.387712 2.768571 3.884061 5.647446 6.034566 3.980698 4.825801 3.311203 4.871204 6.780419 7.108799 3.788017 7.419272 3.180656 2.540148 0.000000 10.156775 2.070347 3.278168 3.945853 3.480954 2.184819 3.513009 1.089862 2.710240 4.767972 6.008465 2.685622 3.441302 3.354628 6.735675 6.728379 4.491777 4.428676 2.705737 4.912316 7.967655 7.961097 4.128182 8.495868 3.775462 3.744478 1.770432 0.000000 6.531355 5.069865 5.387436 6.780789 4.210036 2.824606 2.165854 4.254787 2.714495 1.092721 2.141924 3.419084 2.968147 3.394659 2.665779 3.378522 3.789771 4.132718 5.996442 4.305986 4.041414 4.547670 6.397397 4.789806 3.063579 2.520400 4.396171 4.936547 0.000000 6.534691 4.717949 5.100620 5.986174 3.125895 2.834134 2.164568 4.290322 3.417285 1.094308 2.142628 2.702438 4.199836 3.918748 3.368081 2.682239 5.209117 4.986685 5.313502 5.550604 4.541358 4.053724 5.815524 4.792653 2.505937 3.068178 4.790914 4.956261 1.760440 0.000000 8.132444 4.203352 4.461241 6.342667 5.286705 2.723239 2.818411 3.039293 2.161819 3.519027 4.362633 4.145966 1.083851 3.396510 4.345646 5.599526 2.139809 3.865734 5.470953 3.392463 5.553103 6.589699 5.765515 6.550353 3.748300 2.187039 2.418933 3.623132 3.132344 4.371753 0.000000 10.202449 4.854589 5.977096 6.523031 2.799329 2.791790 4.020163 3.746810 2.157946 4.140280 5.644458 2.448842 3.397369 1.083851 6.449470 6.496297 3.866404 2.142779 5.283080 3.392499 7.828221 7.867051 6.817221 8.432800 4.705373 4.671701 4.372813 3.475876 3.830998 3.880182 4.303712 0.000000 4.876081 6.266781 6.065638 7.892985 6.431618 4.624263 3.439005 5.645809 4.574945 2.730130 2.153240 5.556041 4.109459 5.526328 1.085307 3.389718 4.735250 6.006007 7.385813 5.662316 2.142469 3.873123 7.114052 3.377564 4.088692 3.037751 5.377925 6.532342 2.462631 3.690608 3.685787 6.164477 0.000000 4.876433 5.478406 5.331189 6.038308 4.680905 4.604235 3.390701 5.652916 5.594151 2.734193 2.153566 4.472509 6.179581 6.322813 3.389746 1.085221 7.313476 7.436522 5.900234 7.882295 3.873405 2.142264 5.666312 3.377707 2.950244 4.029783 6.082375 6.518778 3.709512 2.492469 5.987816 6.252012 4.291477 0.000000 9.652347 6.424587 6.838002 8.611734 6.897118 4.677617 5.024657 5.079404 3.404498 5.248085 6.088499 5.867233 2.145708 3.867156 5.790212 7.457863 1.084499 3.393134 7.606155 2.155022 6.941131 8.395441 8.139413 8.151727 6.058150 4.534671 4.502577 5.272630 4.429375 5.988468 2.453419 4.950896 4.835924 7.927356 0.000000 11.445453 6.869525 7.910544 8.747424 5.244607 4.718495 5.783342 5.532926 3.402229 5.681086 7.060250 4.823091 3.866400 2.147857 7.494082 8.149867 3.393990 1.084428 7.474805 2.153087 8.861417 9.427679 8.915778 9.724256 6.691651 6.129382 5.791177 5.175382 4.945063 5.638841 4.950148 2.455170 6.908143 8.127134 4.294925 0.000000 10.539230 2.133796 3.238752 2.153487 3.196661 3.622143 4.505814 2.853721 4.795677 5.690274 6.734354 3.148501 5.796286 5.259920 7.786761 6.934158 6.973695 6.538148 1.078892 7.301129 8.854452 8.106964 3.160216 8.978335 4.112973 5.067988 3.784780 2.654273 6.270051 5.517550 5.869209 4.885423 7.936494 6.369512 7.805166 7.099231 0.000000 11.218338 7.505998 8.272015 9.629365 6.899583 5.431278 6.181437 6.059368 3.893068 6.137201 7.257553 6.139103 3.400605 3.402266 7.232970 8.567942 2.155624 2.153764 8.436890 1.084362 8.496539 9.668872 9.474964 9.618099 7.234220 6.095022 5.858239 5.903081 5.201942 6.511535 4.285787 4.286869 6.368466 8.844951 2.486473 2.485842 8.321315 0.000000 2.871750 7.963290 7.416430 9.221494 8.393818 6.783737 5.365668 7.657551 6.977495 4.685269 3.415983 7.620231 6.498786 7.969450 2.157904 3.871265 7.107345 8.472820 9.016222 8.083972 1.083064 3.406256 8.259025 2.153388 5.637072 4.923549 7.344402 8.649560 4.739110 5.481693 5.905958 8.539986 2.473715 4.956449 7.038567 9.352727 9.717399 8.716161 0.000000 2.872500 7.357347 6.827209 7.690660 7.138897 6.769608 5.334302 7.662260 7.685091 4.687293 3.415867 6.868619 7.972599 8.541624 3.870928 2.157714 9.034564 9.541705 7.843043 9.770500 3.406210 1.083094 7.047665 2.153538 4.872848 5.590925 7.875154 8.638778 5.492231 4.756657 7.561690 8.603153 4.956199 2.473378 9.436976 10.287169 8.483193 10.663167 4.298453 0.000000 8.552972 3.137178 2.101063 2.154862 6.051765 5.289283 4.938483 4.482473 6.684530 6.215567 6.386085 5.604235 7.065059 7.794097 7.093911 6.226084 8.418378 9.041804 3.143821 9.323146 7.608953 6.798402 1.079469 7.458553 4.071672 4.932369 4.643155 5.166575 7.071243 6.486935 6.474861 7.830178 7.497330 5.963068 8.880282 9.911815 4.173439 10.366160 8.340653 6.990842 0.000000 C19H17ClN4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.6830999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;5;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.42,-.0844,-.3491;-2.229,2.3888,-.6845;-1.2217,2.8985,-1.4463;-2.0786,4.4942,-.0979;-2.3524,.855,2.6463;-1.8424,.039,.2074;-.304,.1493,-.005;-2.6154,.9899,-.7691;-2.3645,-1.3869,-.0423;.5188,-.8091,.871;1.9954,-.6546,.5965;-2.1377,.4722,1.5802;-2.0393,-2.0248,-1.2466;-3.168,-2.0601,.8804;2.6248,-1.4303,-.3828;2.756,.3021,1.2773;-2.5057,-3.3086,-1.5166;-3.634,-3.3478,.6098;-2.7236,3.357,.1112;-3.3046,-3.9767,-.588;3.9767,-1.2651,-.6792;4.1089,.4844,.9967;-1.1719,4.1596,-1.0577;4.7021,-.3046,.0171;.0044,1.1777,.1931;-.0993,-.0415,-1.0604;-2.4286,.6619,-1.7897;-3.6845,.9208,-.569;.2134,-1.8402,.6772;.3166,-.6045,1.9269;-1.4156,-1.5265,-1.9797;-3.4345,-1.5911,1.8205;2.0545,-2.1793,-.9228;2.2889,.9152,2.0413;-2.2418,-3.7876,-2.4531;-4.2534,-3.8555,1.341;-3.532,3.1867,.8051;-3.6648,-4.9778,-.7976;4.455,-1.8742,-1.4363;4.6893,1.2257,1.5323;-.4671,4.8591,-1.4812; 0.2602599 0.1290484 0.0977076 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 638 RedAO= T EigKep= 1.06D-06 NBF= 638 NBsUse= 635 1.00D-06 EigRej= 9.33D-07 NBFU= 635 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 652 651 652 652 652 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1413.78448967778 -1413.78448968 1 1.408474958194e+03 -7.301903937989e+03 2.482237476745e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830260911 LenY= 2829822005 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) 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. 12667 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= 780000000 NMat= 123 IRICut= 307 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 4.81D-14 1.00D-09 XBig12= 2.53D+02 7.04D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 4.81D-14 1.00D-09 XBig12= 4.66D+01 9.01D-01. 123 vectors produced by pass 2 Test12= 4.81D-14 1.00D-09 XBig12= 6.27D-01 5.86D-02. 123 vectors produced by pass 3 Test12= 4.81D-14 1.00D-09 XBig12= 2.74D-03 3.80D-03. 123 vectors produced by pass 4 Test12= 4.81D-14 1.00D-09 XBig12= 7.41D-06 2.51D-04. 120 vectors produced by pass 5 Test12= 4.81D-14 1.00D-09 XBig12= 1.37D-08 1.12D-05. 45 vectors produced by pass 6 Test12= 4.81D-14 1.00D-09 XBig12= 1.92D-11 3.27D-07. 3 vectors produced by pass 7 Test12= 4.81D-14 1.00D-09 XBig12= 2.28D-14 1.07D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 783 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 339.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 355.484 39.885 352.788 -47.270 43.447 309.040 384.616 42.529 389.517 -61.848 58.388 374.341 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT65586.899S 2021-07-13T23:25:29.000 -101.55618 -14.41102 -14.34850 -14.32797 -14.31675 -10.24696 -10.24596 -10.23825 -10.23725 -10.22697 -10.22636 -10.20299 -10.18904 -10.18668 -10.18650 -10.18524 -10.18389 -10.18344 -10.18199 -10.18173 -10.18141 -10.18140 -10.18028 -10.17448 -9.47074 -7.23514 -7.22568 -7.22537 -1.09250 -0.93581 -0.91835 -0.89476 -0.88068 -0.85823 -0.84784 -0.82938 -0.78051 -0.76032 -0.75763 -0.74814 -0.72675 -0.69064 -0.64423 -0.63314 -0.62436 -0.62210 -0.60645 -0.60063 -0.58521 -0.55524 -0.53393 -0.51524 -0.50484 -0.49405 -0.48667 -0.47408 -0.46483 -0.46186 -0.45383 -0.44902 -0.43927 -0.43573 -0.43344 -0.43008 -0.42119 -0.41881 -0.40529 -0.40153 -0.38787 -0.38038 -0.37610 -0.36855 -0.36355 -0.35879 -0.35377 -0.35005 -0.34556 -0.34287 -0.33471 -0.33084 -0.31977 -0.30396 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0.33226 0.33283 0.33459 0.33843 0.33975 0.34463 0.34709 0.35439 0.35680 0.36048 0.36295 0.36852 0.37792 0.38434 0.38810 0.39694 0.39751 0.40368 0.41094 0.42870 0.43392 0.44600 0.44907 0.45421 0.46084 0.46388 0.47746 0.48450 0.49207 0.50349 0.50620 0.51525 0.52501 0.52959 0.53482 0.53820 0.54458 0.54988 0.55885 0.56314 0.56721 0.57325 0.57746 0.58112 0.58405 0.59030 0.59533 0.60300 0.60703 0.61401 0.61582 0.62351 0.63053 0.63266 0.64370 0.64770 0.65322 0.65760 0.66259 0.66922 0.67566 0.67637 0.68493 0.68743 0.69294 0.69729 0.70252 0.70525 0.70622 0.71024 0.71432 0.71777 0.72069 0.72629 0.73113 0.73476 0.74458 0.74515 0.74973 0.75268 0.75950 0.76392 0.77149 0.77344 0.78267 0.78805 0.79158 0.79376 0.80319 0.80889 0.81479 0.81817 0.82747 0.83819 0.84390 0.84398 0.84900 0.85152 0.86208 0.86450 0.86644 0.86820 0.87204 0.87540 0.87940 0.88237 0.88449 0.89036 0.89831 0.90627 0.91168 0.91991 0.92734 0.93498 0.94153 0.94438 0.94639 0.95896 0.96154 0.96360 0.97357 0.98413 0.99019 0.99412 1.00712 1.01240 1.01955 1.02573 1.03071 1.03880 1.04186 1.05007 1.05661 1.06282 1.07190 1.07654 1.08530 1.09412 1.10274 1.10588 1.11285 1.11623 1.12741 1.14529 1.15400 1.17139 1.17750 1.18602 1.20404 1.20776 1.21100 1.23509 1.25110 1.25957 1.26821 1.28687 1.29824 1.30609 1.32235 1.32620 1.33398 1.33935 1.34198 1.36717 1.38385 1.42020 1.42669 1.43637 1.46832 1.47025 1.48211 1.49508 1.50079 1.50567 1.50931 1.51375 1.53153 1.54094 1.54318 1.55269 1.55890 1.56429 1.57213 1.57803 1.58800 1.60345 1.61573 1.62254 1.62824 1.63567 1.64543 1.64762 1.65419 1.66549 1.67408 1.67958 1.68891 1.69132 1.69473 1.70576 1.71247 1.71358 1.71786 1.72602 1.73730 1.75274 1.76147 1.76574 1.77126 1.77759 1.78105 1.78689 1.79064 1.80705 1.81088 1.82197 1.82454 1.82984 1.84213 1.86595 1.87228 1.88153 1.88494 1.90479 1.91491 1.92094 1.93104 1.94026 1.94437 1.95101 1.95986 1.96138 1.96579 1.96922 1.97188 1.99031 1.99499 1.99944 2.01831 2.02424 2.03311 2.05418 2.05937 2.07698 2.08091 2.09264 2.10203 2.10441 2.11494 2.11801 2.12333 2.15975 2.18062 2.19109 2.20635 2.21378 2.23589 2.25743 2.26753 2.27135 2.28034 2.29149 2.29566 2.30574 2.32666 2.33226 2.34387 2.35012 2.37110 2.37655 2.39991 2.40267 2.40847 2.41361 2.42308 2.42651 2.43503 2.44136 2.46305 2.46973 2.47537 2.51787 2.52575 2.54370 2.54611 2.57245 2.58475 2.59051 2.61644 2.62602 2.63181 2.63484 2.64559 2.65331 2.66592 2.67195 2.68683 2.68928 2.69431 2.70054 2.70765 2.72033 2.72895 2.73779 2.74298 2.75182 2.75583 2.76166 2.76988 2.77274 2.78175 2.79403 2.79880 2.80615 2.81588 2.81928 2.82943 2.83680 2.84406 2.85362 2.86065 2.86427 2.86862 2.87974 2.89656 2.90400 2.90956 2.92180 2.92404 2.93426 2.94095 2.94389 2.95344 2.95850 2.96932 2.98179 2.98789 3.00092 3.03666 3.05920 3.07357 3.08550 3.09992 3.10075 3.12437 3.13618 3.15781 3.18485 3.18876 3.20618 3.22056 3.22576 3.26623 3.29480 3.35178 3.38682 3.39105 3.40641 3.46718 3.49731 3.51546 3.53213 3.53791 3.56530 3.57132 3.60959 3.64254 3.66528 3.67696 3.68451 3.74886 3.80043 3.81178 3.82159 3.84556 3.86436 3.89023 3.93288 3.97737 3.99247 3.99945 4.03501 4.03822 4.06442 4.08798 4.11907 4.14973 4.15355 4.16144 4.16966 4.21260 4.28024 4.33929 4.39922 4.46384 4.63488 4.66181 4.80920 4.83809 4.85027 5.09322 5.43630 9.77548 23.55826 23.60966 23.79451 23.86459 23.89347 23.92425 23.93464 23.94319 23.95762 23.96056 23.96308 23.97192 24.06755 24.08081 24.09451 24.09574 24.17671 24.19210 24.38427 25.83023 26.11226 26.59717 35.47318 35.53499 35.67362 35.90560 215.76693 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.343812 0.098168 -0.160905 -0.238972 -0.323738 1.736945 -0.518443 -0.901771 0.886457 -1.069912 0.767549 -0.306128 -0.481562 -0.175345 -0.046754 -0.369336 -0.443029 -0.597158 -0.058285 -0.185537 -1.054376 -0.769476 -0.016022 0.838238 0.217045 0.184817 0.212447 0.225231 0.178338 0.175959 0.160687 0.160677 0.160043 0.160398 0.161926 0.163013 0.191976 0.161725 0.176957 0.178284 0.176055 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl N N N N C C C C C C C C C C C C C C C C C C C 0.343812 0.098168 -0.160905 -0.238972 -0.323738 1.736945 -0.116581 -0.464093 0.886457 -0.715615 0.767549 -0.306128 -0.320875 -0.014668 0.113289 -0.208939 -0.281104 -0.434145 0.133691 -0.023812 -0.877418 -0.591192 0.160034 0.838238 -0.00000 -1.49830848e+00 -2.27070234e+00 -1.30227015e+00 3.55483974e+02 3.98846091e+01 3.52788276e+02 -4.72697380e+01 4.34471817e+01 3.09040182e+02 -11.3654 -5.4613 -0.0014 0.0012 0.0016 5.8548 17.4469 20.4621 22.1847 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.1540 19.1263 21.4857 27.6570 42.1405 60.1415 74.0460 82.6974 103.1420 121.9665 147.3132 160.0857 202.5334 232.2627 252.4390 261.9997 274.2179 345.8137 358.7505 376.1154 389.2061 412.2712 417.1424 422.0120 428.2286 471.4127 525.3247 530.8660 618.0525 632.5796 644.6131 647.2845 656.4954 677.2628 691.1976 709.4109 711.5402 738.8247 749.0252 776.4370 792.8576 823.3038 835.8752 853.6679 856.6082 881.5251 889.8640 907.7455 934.2579 944.0417 949.8175 965.4441 984.7961 995.0486 1009.4066 1013.8409 1015.0330 1025.0333 1026.6281 1044.1065 1059.8895 1081.9510 1087.6279 1091.7008 1118.2389 1137.1502 1142.2750 1179.0180 1183.5766 1204.2992 1212.3878 1215.2602 1225.5146 1227.8685 1254.0358 1288.3248 1316.2498 1320.3773 1324.2255 1331.7207 1344.6051 1355.5309 1362.8806 1387.0915 1393.8847 1397.2475 1434.2047 1465.7891 1474.1146 1479.5246 1480.1074 1498.9955 1516.8328 1522.9653 1532.9102 1612.3948 1620.2122 1629.6305 1638.4437 2339.4220 3038.9881 3063.6574 3080.2222 3094.7528 3110.3786 3156.4350 3165.5528 3166.0802 3167.5341 3172.7629 3180.7565 3186.9525 3193.1996 3195.8032 3197.6604 3249.0971 3259.5001 6.1726 5.4338 4.4663 4.5878 6.0379 5.9372 5.1163 6.2303 6.8980 7.5487 6.6081 5.8496 5.3273 3.9607 3.2081 5.4233 5.2804 6.5585 4.0683 3.5984 3.0340 2.8936 2.9236 2.9641 6.3495 6.0858 3.3940 2.9308 5.8935 6.3394 6.8547 5.0277 5.2509 4.2249 3.6079 1.7172 4.4481 3.8691 3.3863 1.5344 1.8359 2.4769 1.2494 2.3386 1.2544 1.4627 2.2288 1.4120 1.4603 5.0731 2.9630 1.4221 1.3634 1.3820 2.7998 1.4626 5.3299 5.3091 4.2460 2.8862 2.2858 4.0662 2.3079 2.8956 1.6599 1.4325 1.9880 1.7455 1.1138 1.1330 1.4432 1.7304 1.6839 2.7552 2.2327 2.4255 2.3597 1.8217 2.8151 1.5898 2.2865 1.4888 1.3760 1.5016 2.0384 1.3752 2.5063 1.9615 2.2345 1.4759 1.0910 1.0972 2.3131 2.1120 3.7124 6.5247 5.5296 5.7373 5.4835 12.6902 1.0600 1.0598 1.1027 1.0606 1.1058 1.1080 1.0865 1.0899 1.0901 1.0885 1.0916 1.0943 1.0985 1.0943 1.0947 1.0964 1.1006 0.0011 0.0012 0.0012 0.0021 0.0063 0.0127 0.0165 0.0251 0.0432 0.0662 0.0845 0.0883 0.1288 0.1259 0.1205 0.2193 0.2339 0.4621 0.3085 0.2999 0.2708 0.2898 0.2997 0.3110 0.6860 0.7968 0.5519 0.4866 1.3264 1.4946 1.6782 1.2411 1.3333 1.1418 1.0156 0.5092 1.3268 1.2443 1.1194 0.5450 0.6800 0.9892 0.5143 1.0041 0.5423 0.6697 1.0398 0.6855 0.7510 2.6638 1.5749 0.7810 0.7791 0.8062 1.6808 0.8858 3.2354 3.2866 2.6367 1.8538 1.5129 2.8045 1.6085 2.0333 1.2229 1.0914 1.5283 1.4296 0.9193 0.9682 1.2498 1.5057 1.4900 2.4474 2.0687 2.3719 2.4087 1.8712 2.9085 1.6612 2.4356 1.6118 1.5058 1.7022 2.3334 1.5818 3.0375 2.4830 2.8608 1.9035 1.4082 1.4526 3.1355 2.8862 5.1397 9.9943 8.5524 8.9771 8.6731 40.9200 5.7679 5.8606 6.1641 5.9847 6.3030 6.5039 6.4146 6.4369 6.4443 6.4556 6.5072 6.5486 6.5994 6.5849 6.5948 6.8192 6.8894 0.3353 1.0949 0.1671 0.7170 1.0434 0.2730 0.2601 2.3871 8.5973 3.3427 2.9838 3.2696 0.8570 2.2012 0.5185 0.9885 0.1175 8.4191 0.1853 7.7445 2.1124 0.1704 0.0480 0.4703 8.0667 9.7715 17.2953 44.5810 6.0628 0.8312 0.0619 2.2130 12.9279 66.0411 23.8904 83.7243 2.7908 11.9899 30.9730 8.6660 20.7509 53.1550 0.0297 41.3627 0.1892 20.2607 1.2861 10.2499 3.2485 17.0231 0.9666 0.1572 0.0370 0.0355 1.7111 0.6114 1.4416 51.0550 51.9568 13.7978 3.5154 3.5846 18.6385 58.9550 6.1830 9.7662 69.3664 2.3832 0.2158 0.1754 1.0293 1.5803 55.2334 3.8892 12.7665 46.4081 3.5665 1.3080 6.4577 8.0921 5.8597 6.4537 1.2490 19.4710 13.3830 10.2670 5.6598 31.6997 17.1309 16.9649 3.6590 13.1864 113.0291 28.5250 107.3969 1.3580 0.9546 2.8271 8.4978 43.8762 22.2418 19.8567 10.7090 10.2116 29.0833 1.2544 0.7567 10.8680 9.4538 4.2259 14.7995 17.2392 9.8781 2.9114 0.9513 0.7634 6.4859 -0.03 0.18 0.00 0.07 -0.04 -0.01 0.05 -0.09 -0.07 0.22 -0.04 -0.02 0.03 -0.04 0.02 -0.01 -0.04 0.02 -0.01 -0.06 0.00 0.01 -0.02 0.02 -0.04 -0.02 0.02 -0.01 -0.09 -0.03 -0.01 -0.04 -0.01 0.01 -0.04 0.02 -0.03 -0.06 0.04 -0.11 0.02 -0.00 -0.01 0.10 -0.12 -0.02 -0.12 0.11 -0.07 -0.04 0.04 -0.16 0.04 -0.00 0.18 -0.01 0.02 -0.14 0.01 0.02 -0.01 0.16 -0.11 -0.02 -0.06 0.12 0.14 -0.09 -0.08 -0.02 0.09 0.00 0.01 -0.07 0.03 -0.02 -0.03 -0.00 -0.03 -0.04 0.02 0.01 0.03 0.04 0.01 -0.08 -0.08 -0.02 -0.14 -0.02 0.02 -0.09 0.06 -0.13 0.05 -0.02 0.00 0.16 -0.21 -0.02 -0.23 0.20 -0.06 -0.06 0.06 -0.21 0.08 -0.02 0.21 0.03 0.07 -0.17 0.02 0.02 -0.01 0.28 -0.20 -0.03 -0.12 0.21 0.15 -0.13 -0.12 -0.07 -0.04 -0.07 0.02 0.01 -0.01 -0.01 -0.03 -0.09 0.15 0.01 -0.04 -0.15 -0.01 0.03 -0.04 0.03 0.04 -0.04 0.05 0.09 -0.02 0.02 0.02 0.01 0.01 0.00 -0.05 0.06 0.11 -0.05 0.03 0.08 -0.10 0.01 0.03 -0.03 0.09 -0.05 0.14 -0.10 0.03 -0.11 0.06 0.01 0.00 -0.03 0.10 0.06 0.07 -0.07 0.22 -0.12 0.01 0.12 0.04 0.02 0.19 -0.04 -0.04 -0.12 0.04 -0.03 -0.00 -0.05 0.06 0.07 -0.03 -0.10 -0.06 -0.02 -0.01 -0.06 0.06 0.10 -0.01 0.05 0.10 -0.04 0.00 0.03 -0.03 0.06 0.03 -0.07 0.06 0.13 -0.03 0.08 0.10 -0.12 0.18 -0.08 0.17 -0.16 0.08 -0.15 0.11 -0.01 0.05 -0.06 0.15 0.03 0.13 -0.11 0.32 -0.21 0.04 0.16 0.07 0.07 0.25 -0.06 -0.06 -0.16 0.07 -0.08 0.04 -0.10 0.07 0.06 -0.06 -0.16 -0.03 0.07 -0.01 0.04 -0.01 0.02 0.02 -0.04 -0.03 0.16 -0.02 0.04 -0.01 -0.05 0.03 -0.02 -0.02 0.01 -0.02 -0.02 0.01 -0.01 0.01 0.03 -0.03 -0.01 -0.01 -0.02 -0.03 0.01 -0.02 -0.01 0.01 -0.01 -0.04 0.02 -0.05 0.02 -0.03 -0.01 -0.03 -0.01 0.04 -0.14 0.15 -0.08 0.15 -0.14 -0.05 0.02 -0.05 -0.01 -0.02 -0.03 0.13 0.00 0.06 -0.03 0.00 -0.05 0.04 -0.12 0.15 -0.09 0.18 -0.15 0.10 -0.04 -0.02 -0.03 0.04 -0.01 -0.01 -0.03 0.02 -0.02 -0.02 0.01 -0.04 0.00 0.03 -0.01 0.04 0.05 -0.01 -0.03 -0.00 -0.02 -0.03 0.01 -0.06 0.03 -0.03 0.01 -0.05 0.01 0.09 -0.27 0.27 -0.13 0.26 -0.26 -0.07 0.04 -0.06 0.00 -0.04 -0.03 0.16 0.03 0.10 -0.04 0.01 -0.06 0.09 -0.23 0.26 -0.14 0.30 -0.27 0.10 -0.07 -0.05 0.03 0.02 0.13 -0.03 0.01 0.00 -0.04 0.00 -0.03 0.01 0.02 -0.01 0.12 0.02 -0.00 -0.01 0.01 -0.03 -0.02 -0.03 -0.09 -0.05 0.02 0.02 -0.03 0.01 -0.00 -0.01 -0.06 -0.14 -0.01 -0.03 -0.09 0.06 0.01 -0.01 -0.19 0.07 -0.08 0.15 -0.06 0.10 0.04 -0.00 -0.08 -0.05 -0.04 -0.04 -0.19 0.06 -0.05 0.16 -0.07 0.13 0.00 0.02 0.01 -0.01 -0.01 0.05 0.05 0.01 -0.02 -0.04 -0.02 0.02 -0.02 0.00 -0.03 0.02 0.00 0.04 0.02 -0.04 -0.10 -0.07 -0.02 -0.10 -0.10 0.02 0.00 -0.04 0.03 0.07 0.00 -0.05 -0.19 -0.03 -0.12 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Gaussian 16 13-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C19H17ClN4)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.6830999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;5;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.9736,-.0443,3.9954;-3.2189,.8988,.3859;-2.7215,1.6091,1.4362;-4.4849,.3598,2.0908;-2.5523,-2.457,-.9391;-1.4814,-.0773,-1.1935;-.3574,.0409,-.1226;-2.6175,.9705,-.9355;-.9561,.1669,-2.6191;.8281,-.9101,-.3524;1.8806,-.7249,.7142;-2.0739,-1.4169,-1.0756;-.2212,1.3312,-2.8787;-1.2034,-.721,-3.6683;2.9222,.1921,.5382;1.8095,-1.4266,1.9224;.2576,1.5959,-4.1591;-.7219,-.4558,-4.9513;-4.268,.1616,.7998;.0102,.7019,-5.2015;3.8734,.4073,1.534;2.7496,-1.2268,2.9317;-3.5131,1.2516,2.431;3.772,-.3076,2.7224;-.7898,-.1489,.8618;-.0099,1.0759,-.1179;-2.1984,1.9684,-1.0485;-3.4068,.8362,-1.6749;1.2642,-.7248,-1.3371;.4737,-1.9454,-.3449;-.0127,2.0366,-2.0826;-1.7684,-1.6298,-3.496;2.9976,.7469,-.3915;1.0101,-2.1433,2.0811;.8266,2.501,-4.3407;-.9209,-1.1597,-5.7518;-4.8249,-.4844,.1391;.386,.9072,-6.1977;4.6784,1.1165,1.3854;2.6872,-1.778,3.862;-3.3909,1.6483,3.4274; oldchk=/home/paulapla/almacen/ADAMA/censo_results/fenbuconazole/octanol/CONF43/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction fenbuconazole CONF43 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 1997.4554584557 41 41 41 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0450364493 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 9.001992 0.000000 8.276358 1.362035 0.000000 9.656838 2.190826 2.258056 0.000000 9.317196 3.669055 4.712195 4.566215 0.000000 8.282116 2.542885 3.361131 4.471960 2.621945 0.000000 6.736858 3.030343 3.237020 4.694355 3.423975 1.556972 0.000000 9.108748 1.453633 2.458409 3.608125 3.428183 1.566897 2.575492 0.000000 8.885842 3.832250 4.652118 5.888329 3.500683 1.538793 2.570367 2.498098 0.000000 6.069473 4.494019 4.705937 5.984190 3.763555 2.595197 1.537113 3.968540 3.079155 0.000000 4.560298 5.361821 5.210365 6.602333 5.038268 3.919410 2.509026 5.082205 4.466883 1.509872 0.000000 8.790139 2.968155 3.985706 4.358449 1.152954 1.469536 2.445324 2.452578 2.477925 3.033397 4.395465 0.000000 8.725326 4.453245 4.994755 6.619577 4.852454 2.532177 3.046236 3.106213 1.401111 3.536430 4.642594 3.773014 0.000000 9.866430 4.808633 5.812953 6.715914 3.504485 2.572234 3.724005 3.511290 1.396560 3.893320 5.358881 2.822057 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;5;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.42,-.0844,-.3491;-2.229,2.3888,-.6845;-1.2217,2.8985,-1.4463;-2.0786,4.4942,-.0979;-2.3524,.855,2.6463;-1.8424,.039,.2074;-.304,.1493,-.005;-2.6154,.9899,-.7691;-2.3645,-1.3869,-.0423;.5188,-.8091,.871;1.9954,-.6546,.5965;-2.1377,.4722,1.5802;-2.0393,-2.0248,-1.2466;-3.168,-2.0601,.8804;2.6248,-1.4303,-.3828;2.756,.3021,1.2773;-2.5057,-3.3086,-1.5166;-3.634,-3.3478,.6098;-2.7236,3.357,.1112;-3.3046,-3.9767,-.588;3.9767,-1.2651,-.6792;4.1089,.4844,.9967;-1.1719,4.1596,-1.0577;4.7021,-.3046,.0171;.0044,1.1777,.1931;-.0993,-.0415,-1.0604;-2.4286,.6619,-1.7897;-3.6845,.9208,-.569;.2134,-1.8402,.6772;.3166,-.6045,1.9269;-1.4156,-1.5265,-1.9797;-3.4345,-1.5911,1.8205;2.0545,-2.1793,-.9228;2.2889,.9152,2.0413;-2.2418,-3.7876,-2.4531;-4.2534,-3.8555,1.341;-3.532,3.1867,.8051;-3.6648,-4.9778,-.7976;4.455,-1.8742,-1.4363;4.6893,1.2257,1.5323;-.4671,4.8591,-1.4812; 0.2602599 0.1290484 0.0977076 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 638 RedAO= T EigKep= 1.06D-06 NBF= 638 NBsUse= 635 1.00D-06 EigRej= 9.33D-07 NBFU= 635 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 652 651 652 652 652 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1413.78448967783 -1413.78448968 1 1.408474958396e+03 -7.301903937850e+03 2.482237476405e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830260911 LenY= 2829822005 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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2.43503 2.44136 2.46305 2.46973 2.47537 2.51787 2.52575 2.54370 2.54611 2.57245 2.58475 2.59051 2.61644 2.62602 2.63181 2.63484 2.64559 2.65331 2.66592 2.67195 2.68683 2.68928 2.69431 2.70054 2.70765 2.72033 2.72895 2.73779 2.74298 2.75182 2.75583 2.76166 2.76988 2.77274 2.78175 2.79403 2.79880 2.80615 2.81588 2.81928 2.82943 2.83680 2.84406 2.85362 2.86065 2.86427 2.86862 2.87974 2.89656 2.90400 2.90956 2.92180 2.92404 2.93426 2.94095 2.94389 2.95344 2.95850 2.96932 2.98179 2.98789 3.00092 3.03666 3.05920 3.07357 3.08550 3.09992 3.10075 3.12437 3.13618 3.15781 3.18485 3.18876 3.20618 3.22056 3.22576 3.26623 3.29480 3.35178 3.38682 3.39105 3.40641 3.46718 3.49731 3.51546 3.53213 3.53791 3.56530 3.57132 3.60959 3.64254 3.66528 3.67696 3.68451 3.74886 3.80043 3.81178 3.82159 3.84556 3.86436 3.89023 3.93288 3.97737 3.99247 3.99945 4.03501 4.03822 4.06442 4.08798 4.11907 4.14973 4.15355 4.16144 4.16966 4.21260 4.28024 4.33929 4.39922 4.46384 4.63488 4.66181 4.80920 4.83809 4.85027 5.09322 5.43630 9.77548 23.55826 23.60966 23.79451 23.86459 23.89347 23.92425 23.93464 23.94318 23.95762 23.96056 23.96308 23.97192 24.06755 24.08081 24.09451 24.09574 24.17671 24.19210 24.38427 25.83023 26.11226 26.59717 35.47318 35.53499 35.67362 35.90560 215.76693 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.343813 0.098168 -0.160905 -0.238973 -0.323738 1.736945 -0.518443 -0.901771 0.886457 -1.069912 0.767549 -0.306128 -0.481562 -0.175345 -0.046754 -0.369336 -0.443029 -0.597157 -0.058285 -0.185537 -1.054376 -0.769476 -0.016022 0.838238 0.217045 0.184817 0.212446 0.225231 0.178338 0.175959 0.160687 0.160677 0.160043 0.160398 0.161926 0.163013 0.191976 0.161725 0.176957 0.178284 0.176055 -0.00000 -3.8083 -5.7715 -3.3100 7.6662 -159.9184 -158.2149 -155.8503 14.7943 8.2949 2.2071 -1.9239 -0.2204 2.1443 14.7943 8.2949 2.2071 -163.1862 -139.5833 -45.6310 30.9088 -14.7588 -1.5220 32.6970 -24.3314 -33.6909 25.7088 -9899.8299 -4811.0221 -1234.5144 63.7060 -8.9712 507.0430 -52.3719 95.4626 -3.0543 -2203.6167 -1746.4518 -887.3502 20.9049 -10.1710 66.2173 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES21 PAULAPLA 2021-07-13T00:00:00.000 0 Wavefunction fenbuconazole CONF43 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1413.7844897 RMSD=3.413e-09 Dipole=0.3837426,1.3333556,-2.6780274 Quadrupole=-12.1509003,2.2308706,9.9200297,-2.8154118,0.988234,-5.4403832 PG=C01 [X(C19H17Cl1N4)] 0 4.9736268014 -0.0443454537 3.9954151001 0 -3.2189345922 0.8988049576 0.385947071 0 -2.721489192 1.6091252319 1.436248577 0 -4.4848961951 0.3598214717 2.0908098999 0 -2.5522753042 -2.457035764 -0.9391423092 0 -1.4814295777 -0.0772883573 -1.1934783837 0 -0.357417022 0.0408521512 -0.1225907319 0 -2.6175183158 0.9705247297 -0.935492523 0 -0.9561344802 0.1668808863 -2.6190763797 0 0.8281355774 -0.9101211345 -0.3524397628 0 1.8805757203 -0.7248802614 0.7142223594 0 -2.073875268 -1.4169335037 -1.0756069896 0 -0.2211720859 1.3311576142 -2.8786937106 0 -1.2034344618 -0.7210163081 -3.6682959766 0 2.9221887962 0.1920776505 0.5381999808 0 1.8094643233 -1.4266314128 1.9224358792 0 0.2575767739 1.5958689059 -4.1590596467 0 -0.7218625278 -0.4557855611 -4.9513113669 0 -4.2679837301 0.1616107016 0.7998414775 0 0.0102030431 0.7019391977 -5.2014684703 0 3.8734410304 0.4072809807 1.534002766 0 2.7496143182 -1.226841465 2.9317216465 0 -3.5130753827 1.2515719878 2.430953114 0 3.7719939783 -0.3075996346 2.7223507767 0 -0.7897944288 -0.1489431006 0.8617630554 0 -0.0098798073 1.0759112136 -0.1178783105 0 -2.1984185033 1.9683807733 -1.0485486337 0 -3.4068383524 0.8362018281 -1.6749045265 0 1.2641985717 -0.7248224478 -1.3370980928 0 0.4736724148 -1.9454029688 -0.3449283788 0 -0.0127278401 2.0365550381 -2.0826413067 0 -1.7684291573 -1.6297649792 -3.4959859565 0 2.9975733541 0.7468704099 -0.3915383665 0 1.0101396994 -2.1433058486 2.0810644037 0 0.8266413345 2.5010193788 -4.3407372801 0 -0.92094651 -1.1597468505 -5.7518040942 0 -4.8248606938 -0.4843574783 0.1390686893 0 0.3860145586 0.9072429549 -6.1976902583 0 4.6783877026 1.1165086776 1.3853962047 0 2.6871878711 -1.7780260139 3.8619852597 0 -3.3909263951 1.6482778813 3.4274259093 Gaussian 16 13-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C19H17ClN4)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.6830999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;5;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.9736,-.0443,3.9954;-3.2189,.8988,.3859;-2.7215,1.6091,1.4362;-4.4849,.3598,2.0908;-2.5523,-2.457,-.9391;-1.4814,-.0773,-1.1935;-.3574,.0409,-.1226;-2.6175,.9705,-.9355;-.9561,.1669,-2.6191;.8281,-.9101,-.3524;1.8806,-.7249,.7142;-2.0739,-1.4169,-1.0756;-.2212,1.3312,-2.8787;-1.2034,-.721,-3.6683;2.9222,.1921,.5382;1.8095,-1.4266,1.9224;.2576,1.5959,-4.1591;-.7219,-.4558,-4.9513;-4.268,.1616,.7998;.0102,.7019,-5.2015;3.8734,.4073,1.534;2.7496,-1.2268,2.9317;-3.5131,1.2516,2.431;3.772,-.3076,2.7224;-.7898,-.1489,.8618;-.0099,1.0759,-.1179;-2.1984,1.9684,-1.0485;-3.4068,.8362,-1.6749;1.2642,-.7248,-1.3371;.4737,-1.9454,-.3449;-.0127,2.0366,-2.0826;-1.7684,-1.6298,-3.496;2.9976,.7469,-.3915;1.0101,-2.1433,2.0811;.8266,2.501,-4.3407;-.9209,-1.1597,-5.7518;-4.8249,-.4844,.1391;.386,.9072,-6.1977;4.6784,1.1165,1.3854;2.6872,-1.778,3.862;-3.3909,1.6483,3.4274; oldchk=/home/paulapla/almacen/ADAMA/censo_results/fenbuconazole/octanol/CONF43/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum fenbuconazole CONF43 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 1997.4554584557 41 41 41 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0450364493 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 9.001992 0.000000 8.276358 1.362035 0.000000 9.656838 2.190826 2.258056 0.000000 9.317196 3.669055 4.712195 4.566215 0.000000 8.282116 2.542885 3.361131 4.471960 2.621945 0.000000 6.736858 3.030343 3.237020 4.694355 3.423975 1.556972 0.000000 9.108748 1.453633 2.458409 3.608125 3.428183 1.566897 2.575492 0.000000 8.885842 3.832250 4.652118 5.888329 3.500683 1.538793 2.570367 2.498098 0.000000 6.069473 4.494019 4.705937 5.984190 3.763555 2.595197 1.537113 3.968540 3.079155 0.000000 4.560298 5.361821 5.210365 6.602333 5.038268 3.919410 2.509026 5.082205 4.466883 1.509872 0.000000 8.790139 2.968155 3.985706 4.358449 1.152954 1.469536 2.445324 2.452578 2.477925 3.033397 4.395465 0.000000 8.725326 4.453245 4.994755 6.619577 4.852454 2.532177 3.046236 3.106213 1.401111 3.536430 4.642594 3.773014 0.000000 9.866430 4.808633 5.812953 6.715914 3.504485 2.572234 3.724005 3.511290 1.396560 3.893320 5.358881 2.822057 2.408263 0.000000 4.026988 6.183530 5.887751 7.569917 6.258602 4.739528 3.348929 5.784990 5.001042 2.528466 1.398840 5.491261 4.780521 5.962308 0.000000 4.027391 5.749195 5.475558 6.545131 5.317437 4.728597 3.321297 5.788980 5.550960 2.530780 1.399032 4.905984 5.897434 6.389971 2.403016 0.000000 9.561741 5.764470 6.338966 7.942275 5.889751 3.823385 4.369139 4.364472 2.426242 4.593025 5.636389 4.901054 1.392340 2.782689 5.579878 6.966236 0.000000 10.613755 6.046206 7.004519 8.026027 4.842821 3.852468 4.867855 4.664190 2.425266 4.874273 6.240462 4.215783 2.782014 1.395846 6.620693 7.389084 2.407540 0.000000 9.780668 1.347319 2.211777 1.323986 3.581205 3.434426 4.019701 2.527798 4.759976 5.333554 6.212727 3.289866 5.592508 5.489512 7.194996 6.381074 6.865020 6.784682 0.000000 10.477365 6.456415 7.234944 8.573231 5.891761 4.346970 5.134898 5.017530 2.808709 5.175020 6.366279 5.084854 2.417588 2.418333 6.456269 7.649717 1.395321 1.392417 7.389896 0.000000 2.733665 7.201487 6.704259 8.376998 7.457251 6.028980 4.558369 6.967654 6.374218 3.816818 2.434202 6.745991 6.090262 7.356061 1.393850 2.788210 6.848224 7.995061 8.178150 7.770328 0.000000 2.734222 6.828098 6.341303 7.454044 6.678847 6.020007 4.537567 6.970644 6.818093 3.818129 2.434029 6.273824 7.009269 7.709908 2.787841 1.393720 8.028519 8.647999 7.464543 8.796212 2.426306 0.000000 8.726457 2.095952 1.320564 1.362113 5.102397 4.362334 4.236108 3.494849 5.763445 5.591628 5.995415 4.635535 6.247824 6.813691 6.790999 5.980033 7.600304 8.074885 2.102006 8.424337 7.488523 6.753857 0.000000 1.770287 7.469088 6.891532 8.307860 7.617282 6.556311 5.026644 7.472569 7.149208 4.299264 2.790012 7.058987 7.071252 8.109634 2.396322 2.396585 7.957897 8.893919 8.279942 8.829335 1.390510 1.390720 7.455747 0.000000 6.561078 2.687917 2.674375 3.927235 3.417147 2.169680 1.091753 2.797125 3.499094 2.161337 2.735754 2.647653 4.062640 4.584736 3.741632 3.084422 5.417566 5.821563 3.492575 6.174688 4.744160 4.239576 3.440939 4.929186 0.000000 6.558163 3.253189 3.170560 5.041514 4.429443 2.156906 1.091857 2.734845 2.824487 2.168320 2.740267 3.375144 2.780629 4.154394 3.131873 3.706159 4.083263 5.120067 4.450798 5.097367 4.272699 4.713548 4.335871 4.927837 1.751637 0.000000 8.996159 2.059909 2.564544 4.203691 4.440889 2.172519 2.821711 1.088183 2.693553 4.234427 5.196076 3.387712 2.768571 3.884061 5.647446 6.034566 3.980698 4.825801 3.311203 4.871204 6.780419 7.108799 3.788017 7.419272 3.180656 2.540148 0.000000 10.156775 2.070347 3.278168 3.945853 3.480954 2.184819 3.513009 1.089862 2.710240 4.767972 6.008465 2.685622 3.441302 3.354628 6.735675 6.728379 4.491777 4.428676 2.705737 4.912316 7.967655 7.961097 4.128182 8.495868 3.775462 3.744478 1.770432 0.000000 6.531355 5.069865 5.387436 6.780789 4.210036 2.824606 2.165854 4.254787 2.714495 1.092721 2.141924 3.419084 2.968147 3.394659 2.665779 3.378522 3.789771 4.132718 5.996442 4.305986 4.041414 4.547670 6.397397 4.789806 3.063579 2.520400 4.396171 4.936547 0.000000 6.534691 4.717949 5.100620 5.986174 3.125895 2.834134 2.164568 4.290322 3.417285 1.094308 2.142628 2.702438 4.199836 3.918748 3.368081 2.682239 5.209117 4.986685 5.313502 5.550604 4.541358 4.053724 5.815524 4.792653 2.505937 3.068178 4.790914 4.956261 1.760440 0.000000 8.132444 4.203352 4.461241 6.342667 5.286705 2.723239 2.818411 3.039293 2.161819 3.519027 4.362633 4.145966 1.083851 3.396510 4.345646 5.599526 2.139809 3.865734 5.470953 3.392463 5.553103 6.589699 5.765515 6.550353 3.748300 2.187039 2.418933 3.623132 3.132344 4.371753 0.000000 10.202449 4.854589 5.977096 6.523031 2.799329 2.791790 4.020163 3.746810 2.157946 4.140280 5.644458 2.448842 3.397369 1.083851 6.449470 6.496297 3.866404 2.142779 5.283080 3.392499 7.828221 7.867051 6.817221 8.432800 4.705373 4.671701 4.372813 3.475876 3.830998 3.880182 4.303712 0.000000 4.876081 6.266781 6.065638 7.892985 6.431618 4.624263 3.439005 5.645809 4.574945 2.730130 2.153240 5.556041 4.109459 5.526328 1.085307 3.389718 4.735250 6.006007 7.385813 5.662316 2.142469 3.873123 7.114052 3.377564 4.088692 3.037751 5.377925 6.532342 2.462631 3.690608 3.685787 6.164477 0.000000 4.876433 5.478406 5.331189 6.038308 4.680905 4.604235 3.390701 5.652916 5.594151 2.734193 2.153566 4.472509 6.179581 6.322813 3.389746 1.085221 7.313476 7.436522 5.900234 7.882295 3.873405 2.142264 5.666312 3.377707 2.950244 4.029783 6.082375 6.518778 3.709512 2.492469 5.987816 6.252012 4.291477 0.000000 9.652347 6.424587 6.838002 8.611734 6.897118 4.677617 5.024657 5.079404 3.404498 5.248085 6.088499 5.867233 2.145708 3.867156 5.790212 7.457863 1.084499 3.393134 7.606155 2.155022 6.941131 8.395441 8.139413 8.151727 6.058150 4.534671 4.502577 5.272630 4.429375 5.988468 2.453419 4.950896 4.835924 7.927356 0.000000 11.445453 6.869525 7.910544 8.747424 5.244607 4.718495 5.783342 5.532926 3.402229 5.681086 7.060250 4.823091 3.866400 2.147857 7.494082 8.149867 3.393990 1.084428 7.474805 2.153087 8.861417 9.427679 8.915778 9.724256 6.691651 6.129382 5.791177 5.175382 4.945063 5.638841 4.950148 2.455170 6.908143 8.127134 4.294925 0.000000 10.539230 2.133796 3.238752 2.153487 3.196661 3.622143 4.505814 2.853721 4.795677 5.690274 6.734354 3.148501 5.796286 5.259920 7.786761 6.934158 6.973695 6.538148 1.078892 7.301129 8.854452 8.106964 3.160216 8.978335 4.112973 5.067988 3.784780 2.654273 6.270051 5.517550 5.869209 4.885423 7.936494 6.369512 7.805166 7.099231 0.000000 11.218338 7.505998 8.272015 9.629365 6.899583 5.431278 6.181437 6.059368 3.893068 6.137201 7.257553 6.139103 3.400605 3.402266 7.232970 8.567942 2.155624 2.153764 8.436890 1.084362 8.496539 9.668872 9.474964 9.618099 7.234220 6.095022 5.858239 5.903081 5.201942 6.511535 4.285787 4.286869 6.368466 8.844951 2.486473 2.485842 8.321315 0.000000 2.871750 7.963290 7.416430 9.221494 8.393818 6.783737 5.365668 7.657551 6.977495 4.685269 3.415983 7.620231 6.498786 7.969450 2.157904 3.871265 7.107345 8.472820 9.016222 8.083972 1.083064 3.406256 8.259025 2.153388 5.637072 4.923549 7.344402 8.649560 4.739110 5.481693 5.905958 8.539986 2.473715 4.956449 7.038567 9.352727 9.717399 8.716161 0.000000 2.872500 7.357347 6.827209 7.690660 7.138897 6.769608 5.334302 7.662260 7.685091 4.687293 3.415867 6.868619 7.972599 8.541624 3.870928 2.157714 9.034564 9.541705 7.843043 9.770500 3.406210 1.083094 7.047665 2.153538 4.872848 5.590925 7.875154 8.638778 5.492231 4.756657 7.561690 8.603153 4.956199 2.473378 9.436976 10.287169 8.483193 10.663167 4.298453 0.000000 8.552972 3.137178 2.101063 2.154862 6.051765 5.289283 4.938483 4.482473 6.684530 6.215567 6.386085 5.604235 7.065059 7.794097 7.093911 6.226084 8.418378 9.041804 3.143821 9.323146 7.608953 6.798402 1.079469 7.458553 4.071672 4.932369 4.643155 5.166575 7.071243 6.486935 6.474861 7.830178 7.497330 5.963068 8.880282 9.911815 4.173439 10.366160 8.340653 6.990842 0.000000 C19H17ClN4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.6830999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;5;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.42,-.0844,-.3491;-2.229,2.3888,-.6845;-1.2217,2.8985,-1.4463;-2.0786,4.4942,-.0979;-2.3524,.855,2.6463;-1.8424,.039,.2074;-.304,.1493,-.005;-2.6154,.9899,-.7691;-2.3645,-1.3869,-.0423;.5188,-.8091,.871;1.9954,-.6546,.5965;-2.1377,.4722,1.5802;-2.0393,-2.0248,-1.2466;-3.168,-2.0601,.8804;2.6248,-1.4303,-.3828;2.756,.3021,1.2773;-2.5057,-3.3086,-1.5166;-3.634,-3.3478,.6098;-2.7236,3.357,.1112;-3.3046,-3.9767,-.588;3.9767,-1.2651,-.6792;4.1089,.4844,.9967;-1.1719,4.1596,-1.0577;4.7021,-.3046,.0171;.0044,1.1777,.1931;-.0993,-.0415,-1.0604;-2.4286,.6619,-1.7897;-3.6845,.9208,-.569;.2134,-1.8402,.6772;.3166,-.6045,1.9269;-1.4156,-1.5265,-1.9797;-3.4345,-1.5911,1.8205;2.0545,-2.1793,-.9228;2.2889,.9152,2.0413;-2.2418,-3.7876,-2.4531;-4.2534,-3.8555,1.341;-3.532,3.1867,.8051;-3.6648,-4.9778,-.7976;4.455,-1.8742,-1.4363;4.6893,1.2257,1.5323;-.4671,4.8591,-1.4812; 0.2602599 0.1290484 0.0977076 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 638 RedAO= T EigKep= 1.06D-06 NBF= 638 NBsUse= 635 1.00D-06 EigRej= 9.33D-07 NBFU= 635 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 652 651 652 652 652 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1413.78448967782 -1413.78448968 1 1.408474958396e+03 -7.301903937850e+03 2.482237476405e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830260911 LenY= 2829822005 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 5.0974 243.23 0.0064 0.000 85 89 0.11865 85 92 -0.33482 88 90 0.58981 -1413.59716501 2 Singlet-A 5.2692 235.30 0.0074 0.000 86 89 0.43179 86 91 0.12138 86 93 0.11586 87 89 0.12109 87 91 -0.40153 88 89 0.20663 88 91 -0.20818 3 Singlet-A 5.4068 229.31 0.0711 0.000 86 89 -0.13697 87 91 0.12671 88 89 0.66344 4 Singlet-A 5.6000 221.40 0.1447 0.000 85 90 0.21269 88 91 0.42778 88 92 0.49821 5 Singlet-A 5.6176 220.71 0.0812 0.000 85 90 -0.11767 86 89 0.11136 87 89 0.10657 87 91 -0.14483 88 91 0.50469 88 92 -0.41699 6 Singlet-A 5.8136 213.27 0.0686 0.000 86 89 -0.11731 86 91 0.28762 87 89 0.58738 87 91 0.14470 88 93 -0.10429 7 Singlet-A 5.8363 212.44 0.0004 0.000 87 89 0.10782 88 93 0.27994 88 94 0.45775 88 95 -0.12114 88 96 0.35022 88 97 -0.15691 8 Singlet-A 5.8963 210.27 0.0038 0.000 88 93 0.62557 88 94 -0.20790 88 96 -0.17587 9 Singlet-A 5.9966 206.76 0.0066 0.000 85 89 -0.19027 87 90 0.65305 88 90 0.14988 10 Singlet-A 6.0268 205.72 0.0062 0.000 85 89 0.65888 85 92 0.16340 87 90 0.17509 PT30873.600S 2021-07-13T23:58:26.000 -101.55618 -14.41102 -14.34850 -14.32797 -14.31675 -10.24696 -10.24596 -10.23825 -10.23725 -10.22697 -10.22636 -10.20299 -10.18904 -10.18668 -10.18650 -10.18524 -10.18389 -10.18344 -10.18199 -10.18173 -10.18141 -10.18140 -10.18028 -10.17448 -9.47074 -7.23514 -7.22568 -7.22537 -1.09250 -0.93581 -0.91835 -0.89476 -0.88068 -0.85823 -0.84784 -0.82938 -0.78051 -0.76032 -0.75763 -0.74814 -0.72675 -0.69064 -0.64423 -0.63314 -0.62436 -0.62210 -0.60645 -0.60063 -0.58521 -0.55524 -0.53393 -0.51524 -0.50484 -0.49405 -0.48667 -0.47408 -0.46483 -0.46186 -0.45383 -0.44902 -0.43927 -0.43573 -0.43344 -0.43008 -0.42119 -0.41881 -0.40529 -0.40153 -0.38787 -0.38038 -0.37610 -0.36855 -0.36355 -0.35879 -0.35377 -0.35005 -0.34556 -0.34287 -0.33471 -0.33084 -0.31977 -0.30396 -0.29681 -0.28116 -0.26788 -0.26662 -0.26306 -0.24595 -0.03064 -0.02520 -0.02431 -0.02264 -0.01303 0.00098 0.00671 0.00874 0.01040 0.01291 0.01508 0.01806 0.02434 0.03145 0.03275 0.03685 0.03953 0.04200 0.05020 0.05120 0.05202 0.05496 0.05745 0.06149 0.06539 0.06709 0.07446 0.07731 0.07816 0.08230 0.08615 0.08786 0.09630 0.09758 0.10470 0.10660 0.10970 0.11099 0.11283 0.11445 0.11992 0.12153 0.12296 0.12546 0.13152 0.13620 0.13776 0.14192 0.14211 0.14642 0.14941 0.15170 0.15241 0.15756 0.16005 0.16392 0.16654 0.16735 0.16796 0.17402 0.17590 0.17874 0.18224 0.18355 0.18510 0.19058 0.19181 0.19368 0.19764 0.19969 0.20467 0.20688 0.20897 0.20917 0.21177 0.21513 0.21679 0.21788 0.21841 0.22083 0.22341 0.22746 0.22968 0.23055 0.23191 0.23777 0.23919 0.24075 0.24466 0.24787 0.24885 0.25100 0.25157 0.25671 0.25988 0.26240 0.26367 0.26602 0.26958 0.27189 0.27580 0.27893 0.27953 0.28222 0.28635 0.28976 0.29257 0.29713 0.30094 0.30444 0.30512 0.30984 0.31291 0.31789 0.32020 0.32379 0.32763 0.33226 0.33283 0.33459 0.33843 0.33975 0.34463 0.34709 0.35439 0.35680 0.36048 0.36295 0.36852 0.37792 0.38434 0.38810 0.39694 0.39751 0.40368 0.41094 0.42870 0.43392 0.44600 0.44907 0.45421 0.46084 0.46388 0.47746 0.48450 0.49207 0.50349 0.50620 0.51525 0.52501 0.52959 0.53482 0.53820 0.54458 0.54988 0.55885 0.56314 0.56721 0.57325 0.57746 0.58112 0.58405 0.59030 0.59533 0.60300 0.60703 0.61401 0.61582 0.62351 0.63053 0.63266 0.64370 0.64770 0.65322 0.65760 0.66259 0.66922 0.67566 0.67637 0.68493 0.68743 0.69294 0.69729 0.70252 0.70525 0.70622 0.71024 0.71432 0.71777 0.72069 0.72629 0.73113 0.73476 0.74458 0.74515 0.74973 0.75268 0.75950 0.76392 0.77149 0.77344 0.78267 0.78805 0.79158 0.79376 0.80319 0.80889 0.81479 0.81817 0.82747 0.83819 0.84390 0.84398 0.84900 0.85152 0.86208 0.86450 0.86644 0.86820 0.87204 0.87540 0.87940 0.88237 0.88449 0.89036 0.89831 0.90627 0.91168 0.91991 0.92734 0.93498 0.94153 0.94438 0.94639 0.95896 0.96154 0.96360 0.97357 0.98413 0.99019 0.99412 1.00712 1.01240 1.01955 1.02573 1.03071 1.03880 1.04186 1.05007 1.05661 1.06282 1.07190 1.07654 1.08530 1.09412 1.10274 1.10588 1.11285 1.11623 1.12741 1.14529 1.15400 1.17139 1.17750 1.18602 1.20404 1.20776 1.21100 1.23509 1.25110 1.25957 1.26821 1.28687 1.29824 1.30609 1.32235 1.32620 1.33398 1.33935 1.34198 1.36717 1.38385 1.42020 1.42669 1.43637 1.46832 1.47025 1.48211 1.49508 1.50079 1.50567 1.50931 1.51375 1.53153 1.54094 1.54318 1.55269 1.55890 1.56429 1.57213 1.57803 1.58800 1.60345 1.61573 1.62254 1.62824 1.63567 1.64543 1.64762 1.65419 1.66549 1.67408 1.67958 1.68891 1.69132 1.69473 1.70576 1.71247 1.71358 1.71786 1.72602 1.73730 1.75274 1.76147 1.76574 1.77126 1.77759 1.78105 1.78689 1.79064 1.80705 1.81088 1.82197 1.82454 1.82984 1.84213 1.86595 1.87228 1.88153 1.88494 1.90479 1.91491 1.92094 1.93104 1.94026 1.94437 1.95101 1.95986 1.96138 1.96579 1.96922 1.97188 1.99031 1.99499 1.99944 2.01831 2.02424 2.03311 2.05418 2.05937 2.07698 2.08091 2.09264 2.10203 2.10441 2.11494 2.11801 2.12333 2.15975 2.18062 2.19109 2.20635 2.21378 2.23589 2.25743 2.26753 2.27135 2.28034 2.29149 2.29566 2.30574 2.32666 2.33226 2.34387 2.35012 2.37110 2.37655 2.39991 2.40267 2.40847 2.41361 2.42308 2.42651 2.43503 2.44136 2.46305 2.46973 2.47537 2.51787 2.52575 2.54370 2.54611 2.57245 2.58475 2.59051 2.61644 2.62602 2.63181 2.63484 2.64559 2.65331 2.66592 2.67195 2.68683 2.68928 2.69431 2.70054 2.70765 2.72033 2.72895 2.73779 2.74298 2.75182 2.75583 2.76166 2.76988 2.77274 2.78175 2.79403 2.79880 2.80615 2.81588 2.81928 2.82943 2.83680 2.84406 2.85362 2.86065 2.86427 2.86862 2.87974 2.89656 2.90400 2.90956 2.92180 2.92404 2.93426 2.94095 2.94389 2.95344 2.95850 2.96932 2.98179 2.98789 3.00092 3.03666 3.05920 3.07357 3.08550 3.09992 3.10075 3.12437 3.13618 3.15781 3.18485 3.18876 3.20618 3.22056 3.22576 3.26623 3.29480 3.35178 3.38682 3.39105 3.40641 3.46718 3.49731 3.51546 3.53213 3.53791 3.56530 3.57132 3.60959 3.64254 3.66528 3.67696 3.68451 3.74886 3.80043 3.81178 3.82159 3.84556 3.86436 3.89023 3.93288 3.97737 3.99247 3.99945 4.03501 4.03822 4.06442 4.08798 4.11907 4.14973 4.15355 4.16144 4.16966 4.21260 4.28024 4.33929 4.39922 4.46384 4.63488 4.66181 4.80920 4.83809 4.85027 5.09322 5.43630 9.77548 23.55826 23.60966 23.79451 23.86459 23.89347 23.92425 23.93464 23.94318 23.95762 23.96056 23.96308 23.97192 24.06755 24.08081 24.09451 24.09574 24.17671 24.19210 24.38427 25.83023 26.11226 26.59717 35.47318 35.53499 35.67362 35.90560 215.76693 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.343813 0.098168 -0.160905 -0.238973 -0.323738 1.736945 -0.518443 -0.901771 0.886457 -1.069912 0.767549 -0.306128 -0.481562 -0.175345 -0.046754 -0.369336 -0.443029 -0.597157 -0.058285 -0.185537 -1.054376 -0.769476 -0.016022 0.838238 0.217045 0.184817 0.212446 0.225231 0.178338 0.175959 0.160687 0.160677 0.160043 0.160398 0.161926 0.163013 0.191976 0.161725 0.176957 0.178284 0.176055 -0.00000 -3.8083 -5.7715 -3.3100 7.6662 -159.9184 -158.2149 -155.8503 14.7943 8.2949 2.2071 -1.9239 -0.2204 2.1443 14.7943 8.2949 2.2071 -163.1862 -139.5833 -45.6310 30.9088 -14.7588 -1.5220 32.6970 -24.3314 -33.6909 25.7088 -9899.8299 -4811.0221 -1234.5144 63.7060 -8.9712 507.0430 -52.3719 95.4626 -3.0543 -2203.6167 -1746.4518 -887.3502 20.9049 -10.1710 66.2173 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES21 PAULAPLA 2021-07-13T00:00:00.000 0 Electronic spectrum fenbuconazole CONF43 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1413.7844897 RMSD=3.705e-09 PG=C01 [X(C19H17Cl1N4)] 0 4.9736268014 -0.0443454537 3.9954151001 0 -3.2189345922 0.8988049576 0.385947071 0 -2.721489192 1.6091252319 1.436248577 0 -4.4848961951 0.3598214717 2.0908098999 0 -2.5522753042 -2.457035764 -0.9391423092 0 -1.4814295777 -0.0772883573 -1.1934783837 0 -0.357417022 0.0408521512 -0.1225907319 0 -2.6175183158 0.9705247297 -0.935492523 0 -0.9561344802 0.1668808863 -2.6190763797 0 0.8281355774 -0.9101211345 -0.3524397628 0 1.8805757203 -0.7248802614 0.7142223594 0 -2.073875268 -1.4169335037 -1.0756069896 0 -0.2211720859 1.3311576142 -2.8786937106 0 -1.2034344618 -0.7210163081 -3.6682959766 0 2.9221887962 0.1920776505 0.5381999808 0 1.8094643233 -1.4266314128 1.9224358792 0 0.2575767739 1.5958689059 -4.1590596467 0 -0.7218625278 -0.4557855611 -4.9513113669 0 -4.2679837301 0.1616107016 0.7998414775 0 0.0102030431 0.7019391977 -5.2014684703 0 3.8734410304 0.4072809807 1.534002766 0 2.7496143182 -1.226841465 2.9317216465 0 -3.5130753827 1.2515719878 2.430953114 0 3.7719939783 -0.3075996346 2.7223507767 0 -0.7897944288 -0.1489431006 0.8617630554 0 -0.0098798073 1.0759112136 -0.1178783105 0 -2.1984185033 1.9683807733 -1.0485486337 0 -3.4068383524 0.8362018281 -1.6749045265 0 1.2641985717 -0.7248224478 -1.3370980928 0 0.4736724148 -1.9454029688 -0.3449283788 0 -0.0127278401 2.0365550381 -2.0826413067 0 -1.7684291573 -1.6297649792 -3.4959859565 0 2.9975733541 0.7468704099 -0.3915383665 0 1.0101396994 -2.1433058486 2.0810644037 0 0.8266413345 2.5010193788 -4.3407372801 0 -0.92094651 -1.1597468505 -5.7518040942 0 -4.8248606938 -0.4843574783 0.1390686893 0 0.3860145586 0.9072429549 -6.1976902583 0 4.6783877026 1.1165086776 1.3853962047 0 2.6871878711 -1.7780260139 3.8619852597 0 -3.3909263951 1.6482778813 3.4274259093 Gaussian 16 13-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C19H17ClN4)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.6830999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;5;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.9736,-.0443,3.9954;-3.2189,.8988,.3859;-2.7215,1.6091,1.4362;-4.4849,.3598,2.0908;-2.5523,-2.457,-.9391;-1.4814,-.0773,-1.1935;-.3574,.0409,-.1226;-2.6175,.9705,-.9355;-.9561,.1669,-2.6191;.8281,-.9101,-.3524;1.8806,-.7249,.7142;-2.0739,-1.4169,-1.0756;-.2212,1.3312,-2.8787;-1.2034,-.721,-3.6683;2.9222,.1921,.5382;1.8095,-1.4266,1.9224;.2576,1.5959,-4.1591;-.7219,-.4558,-4.9513;-4.268,.1616,.7998;.0102,.7019,-5.2015;3.8734,.4073,1.534;2.7496,-1.2268,2.9317;-3.5131,1.2516,2.431;3.772,-.3076,2.7224;-.7898,-.1489,.8618;-.0099,1.0759,-.1179;-2.1984,1.9684,-1.0485;-3.4068,.8362,-1.6749;1.2642,-.7248,-1.3371;.4737,-1.9454,-.3449;-.0127,2.0366,-2.0826;-1.7684,-1.6298,-3.496;2.9976,.7469,-.3915;1.0101,-2.1433,2.0811;.8266,2.501,-4.3407;-.9209,-1.1597,-5.7518;-4.8249,-.4844,.1391;.386,.9072,-6.1977;4.6784,1.1165,1.3854;2.6872,-1.778,3.862;-3.3909,1.6483,3.4274; oldchk=/home/paulapla/almacen/ADAMA/censo_results/fenbuconazole/octanol/CONF43/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 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=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point fenbuconazole CONF43 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1241 A 1097 A 1097 1596 1241 88 88 1997.4554584557 41 41 41 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0450364493 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 9.001992 0.000000 8.276358 1.362035 0.000000 9.656838 2.190826 2.258056 0.000000 9.317196 3.669055 4.712195 4.566215 0.000000 8.282116 2.542885 3.361131 4.471960 2.621945 0.000000 6.736858 3.030343 3.237020 4.694355 3.423975 1.556972 0.000000 9.108748 1.453633 2.458409 3.608125 3.428183 1.566897 2.575492 0.000000 8.885842 3.832250 4.652118 5.888329 3.500683 1.538793 2.570367 2.498098 0.000000 6.069473 4.494019 4.705937 5.984190 3.763555 2.595197 1.537113 3.968540 3.079155 0.000000 4.560298 5.361821 5.210365 6.602333 5.038268 3.919410 2.509026 5.082205 4.466883 1.509872 0.000000 8.790139 2.968155 3.985706 4.358449 1.152954 1.469536 2.445324 2.452578 2.477925 3.033397 4.395465 0.000000 8.725326 4.453245 4.994755 6.619577 4.852454 2.532177 3.046236 3.106213 1.401111 3.536430 4.642594 3.773014 0.000000 9.866430 4.808633 5.812953 6.715914 3.504485 2.572234 3.724005 3.511290 1.396560 3.893320 5.358881 2.822057 2.408263 0.000000 4.026988 6.183530 5.887751 7.569917 6.258602 4.739528 3.348929 5.784990 5.001042 2.528466 1.398840 5.491261 4.780521 5.962308 0.000000 4.027391 5.749195 5.475558 6.545131 5.317437 4.728597 3.321297 5.788980 5.550960 2.530780 1.399032 4.905984 5.897434 6.389971 2.403016 0.000000 9.561741 5.764470 6.338966 7.942275 5.889751 3.823385 4.369139 4.364472 2.426242 4.593025 5.636389 4.901054 1.392340 2.782689 5.579878 6.966236 0.000000 10.613755 6.046206 7.004519 8.026027 4.842821 3.852468 4.867855 4.664190 2.425266 4.874273 6.240462 4.215783 2.782014 1.395846 6.620693 7.389084 2.407540 0.000000 9.780668 1.347319 2.211777 1.323986 3.581205 3.434426 4.019701 2.527798 4.759976 5.333554 6.212727 3.289866 5.592508 5.489512 7.194996 6.381074 6.865020 6.784682 0.000000 10.477365 6.456415 7.234944 8.573231 5.891761 4.346970 5.134898 5.017530 2.808709 5.175020 6.366279 5.084854 2.417588 2.418333 6.456269 7.649717 1.395321 1.392417 7.389896 0.000000 2.733665 7.201487 6.704259 8.376998 7.457251 6.028980 4.558369 6.967654 6.374218 3.816818 2.434202 6.745991 6.090262 7.356061 1.393850 2.788210 6.848224 7.995061 8.178150 7.770328 0.000000 2.734222 6.828098 6.341303 7.454044 6.678847 6.020007 4.537567 6.970644 6.818093 3.818129 2.434029 6.273824 7.009269 7.709908 2.787841 1.393720 8.028519 8.647999 7.464543 8.796212 2.426306 0.000000 8.726457 2.095952 1.320564 1.362113 5.102397 4.362334 4.236108 3.494849 5.763445 5.591628 5.995415 4.635535 6.247824 6.813691 6.790999 5.980033 7.600304 8.074885 2.102006 8.424337 7.488523 6.753857 0.000000 1.770287 7.469088 6.891532 8.307860 7.617282 6.556311 5.026644 7.472569 7.149208 4.299264 2.790012 7.058987 7.071252 8.109634 2.396322 2.396585 7.957897 8.893919 8.279942 8.829335 1.390510 1.390720 7.455747 0.000000 6.561078 2.687917 2.674375 3.927235 3.417147 2.169680 1.091753 2.797125 3.499094 2.161337 2.735754 2.647653 4.062640 4.584736 3.741632 3.084422 5.417566 5.821563 3.492575 6.174688 4.744160 4.239576 3.440939 4.929186 0.000000 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4.739110 5.481693 5.905958 8.539986 2.473715 4.956449 7.038567 9.352727 9.717399 8.716161 0.000000 2.872500 7.357347 6.827209 7.690660 7.138897 6.769608 5.334302 7.662260 7.685091 4.687293 3.415867 6.868619 7.972599 8.541624 3.870928 2.157714 9.034564 9.541705 7.843043 9.770500 3.406210 1.083094 7.047665 2.153538 4.872848 5.590925 7.875154 8.638778 5.492231 4.756657 7.561690 8.603153 4.956199 2.473378 9.436976 10.287169 8.483193 10.663167 4.298453 0.000000 8.552972 3.137178 2.101063 2.154862 6.051765 5.289283 4.938483 4.482473 6.684530 6.215567 6.386085 5.604235 7.065059 7.794097 7.093911 6.226084 8.418378 9.041804 3.143821 9.323146 7.608953 6.798402 1.079469 7.458553 4.071672 4.932369 4.643155 5.166575 7.071243 6.486935 6.474861 7.830178 7.497330 5.963068 8.880282 9.911815 4.173439 10.366160 8.340653 6.990842 0.000000 C19H17ClN4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.6830999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;5;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.42,-.0844,-.3491;-2.229,2.3888,-.6845;-1.2217,2.8985,-1.4463;-2.0786,4.4942,-.0979;-2.3524,.855,2.6463;-1.8424,.039,.2074;-.304,.1493,-.005;-2.6154,.9899,-.7691;-2.3645,-1.3869,-.0423;.5188,-.8091,.871;1.9954,-.6546,.5965;-2.1377,.4722,1.5802;-2.0393,-2.0248,-1.2466;-3.168,-2.0601,.8804;2.6248,-1.4303,-.3828;2.756,.3021,1.2773;-2.5057,-3.3086,-1.5166;-3.634,-3.3478,.6098;-2.7236,3.357,.1112;-3.3046,-3.9767,-.588;3.9767,-1.2651,-.6792;4.1089,.4844,.9967;-1.1719,4.1596,-1.0577;4.7021,-.3046,.0171;.0044,1.1777,.1931;-.0993,-.0415,-1.0604;-2.4286,.6619,-1.7897;-3.6845,.9208,-.569;.2134,-1.8402,.6772;.3166,-.6045,1.9269;-1.4156,-1.5265,-1.9797;-3.4345,-1.5911,1.8205;2.0545,-2.1793,-.9228;2.2889,.9152,2.0413;-2.2418,-3.7876,-2.4531;-4.2534,-3.8555,1.341;-3.532,3.1867,.8051;-3.6648,-4.9778,-.7976;4.455,-1.8742,-1.4363;4.6893,1.2257,1.5323;-.4671,4.8591,-1.4812; 0.2602599 0.1290484 0.0977076 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1097 RedAO= T EigKep= 1.17D-06 NBF= 1097 NBsUse= 1091 1.00D-06 EigRej= 9.83D-07 NBFU= 1091 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= 1219 1214 1214 1214 1219 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1413.78938188736 -1413.85347020692 -0.064088319558 -1413.85345159346 0.000018613457 -1413.85375990570 -0.000308312244 -1413.85379926384 -0.000039358140 -1413.85380455749 -0.000005293647 -1413.85380551903 -0.000000961541 -1413.85380556972 -0.000000050686 -1413.85380557667 -0.000000006950 -1413.85380557701 -0.000000000339 -1413.85380557695 0.000000000057 -1413.85380557696 -0.000000000014 -1413.85380558 12 1.408149588066e+03 -7.301972301182e+03 2.482561894168e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2828043951 LenY= 2826502629 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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1.47746 1.48178 1.48534 1.48943 1.49867 1.50114 1.50312 1.50899 1.51902 1.52467 1.53264 1.53396 1.54372 1.54809 1.55818 1.56612 1.56784 1.57188 1.57517 1.58459 1.59224 1.60162 1.60727 1.62028 1.62917 1.63402 1.63607 1.64708 1.65263 1.65973 1.66726 1.67555 1.67853 1.68642 1.69604 1.70351 1.70694 1.71334 1.72311 1.72690 1.73461 1.75028 1.75219 1.76081 1.76384 1.77145 1.77371 1.77875 1.79435 1.80175 1.80381 1.81354 1.82048 1.82984 1.84334 1.84481 1.85886 1.87190 1.88016 1.89122 1.90033 1.90549 1.91520 1.91662 1.93266 1.94037 1.94412 1.94724 1.95686 1.96260 1.97278 1.98106 1.98762 1.98852 2.00073 2.01049 2.01609 2.02684 2.02863 2.02993 2.03977 2.04338 2.06100 2.06543 2.07124 2.07223 2.08109 2.08710 2.09100 2.10013 2.10457 2.11359 2.11859 2.12665 2.13694 2.15213 2.16274 2.17017 2.17872 2.18434 2.18581 2.19287 2.20027 2.20822 2.21243 2.22557 2.24086 2.25864 2.26307 2.27021 2.27328 2.29902 2.31693 2.32212 2.33798 2.34819 2.35260 2.36126 2.36627 2.37665 2.37974 2.39617 2.40174 2.41361 2.41876 2.42058 2.42624 2.43651 2.44640 2.45651 2.47225 2.47978 2.48336 2.50106 2.50516 2.51506 2.52366 2.53215 2.54029 2.56153 2.56328 2.57346 2.57636 2.59818 2.61755 2.63636 2.64745 2.66482 2.66971 2.68047 2.68383 2.69188 2.71757 2.72439 2.72738 2.73699 2.75014 2.76278 2.78193 2.78681 2.79053 2.79938 2.80224 2.80340 2.80464 2.81253 2.81577 2.82027 2.83068 2.83813 2.84445 2.84643 2.85732 2.86174 2.87249 2.87459 2.87584 2.88097 2.88503 2.89152 2.89591 2.90055 2.90431 2.90773 2.91307 2.91577 2.92756 2.94085 2.94296 2.94704 2.94929 2.95601 2.95865 2.96690 2.97292 2.98020 2.99382 3.00462 3.01465 3.02854 3.03452 3.04499 3.04999 3.06230 3.07440 3.08866 3.09511 3.11102 3.11966 3.12485 3.13709 3.14269 3.15461 3.16048 3.16292 3.16446 3.17220 3.18087 3.18664 3.18990 3.20269 3.20959 3.21464 3.22500 3.22680 3.23860 3.24065 3.24731 3.25492 3.26023 3.26569 3.27255 3.27730 3.28727 3.29081 3.29961 3.30826 3.31217 3.31811 3.32677 3.33688 3.34811 3.35043 3.35391 3.35731 3.36582 3.37066 3.38060 3.38672 3.38953 3.39472 3.39962 3.41065 3.41660 3.42717 3.43064 3.43428 3.44061 3.45472 3.47158 3.47776 3.49106 3.49344 3.50255 3.51106 3.52382 3.53271 3.54641 3.55528 3.55902 3.56106 3.57014 3.57992 3.58482 3.59584 3.59962 3.61202 3.62145 3.62820 3.63011 3.64246 3.64581 3.65372 3.65620 3.66586 3.67867 3.67986 3.69009 3.69705 3.70236 3.70756 3.72646 3.73114 3.73699 3.74917 3.76517 3.76654 3.78319 3.79285 3.80359 3.80737 3.80932 3.82344 3.83592 3.84008 3.84598 3.87499 3.88842 3.89704 3.90022 3.91059 3.92960 3.94919 3.96925 3.97327 3.99659 4.00945 4.01402 4.02123 4.02552 4.03438 4.04224 4.06601 4.07739 4.08019 4.09585 4.11600 4.12410 4.14396 4.14634 4.16428 4.17778 4.18371 4.18576 4.19218 4.19824 4.19932 4.20443 4.21727 4.22702 4.23660 4.24722 4.25417 4.26691 4.27425 4.28795 4.29144 4.30171 4.30990 4.32366 4.33085 4.33999 4.34299 4.34495 4.35518 4.35772 4.36774 4.37605 4.37939 4.38410 4.39354 4.40366 4.41440 4.42264 4.42924 4.44019 4.44586 4.46259 4.46709 4.47577 4.47914 4.48872 4.50363 4.51414 4.51641 4.51988 4.52406 4.52888 4.54646 4.55066 4.55845 4.56987 4.57726 4.59893 4.61061 4.61285 4.61582 4.63357 4.63917 4.64702 4.66440 4.66663 4.68791 4.70337 4.71070 4.72269 4.73010 4.74841 4.77698 4.78605 4.80479 4.81863 4.82623 4.84452 4.85248 4.85793 4.88024 4.89037 4.89434 4.90978 4.91680 4.94407 4.95415 4.97107 4.98365 5.00634 5.01299 5.01539 5.02717 5.10387 5.11362 5.14590 5.15725 5.18510 5.19261 5.20927 5.22568 5.24992 5.26116 5.26653 5.32398 5.34493 5.34983 5.36798 5.37634 5.41010 5.43988 5.45655 5.50420 5.52505 5.62489 5.70673 5.75384 5.80737 5.81540 5.82315 5.83086 5.84861 5.86399 5.88004 5.88710 5.89525 5.92464 5.94803 5.95515 5.97040 6.00589 6.03253 6.07310 6.16408 6.18452 6.21152 6.22676 6.34424 6.43786 6.59010 6.64853 6.67581 7.08380 7.09514 7.09832 7.11904 7.13073 7.13859 7.16261 7.16742 7.17483 7.18379 7.18911 7.19204 7.21427 7.22794 7.24887 7.25614 7.26961 7.29160 7.30552 7.31806 7.32297 7.33011 7.33837 7.35186 7.35519 7.37395 7.37830 7.39153 7.40688 7.41308 7.42599 7.43138 7.43689 7.44142 7.45101 7.45763 7.46169 7.47560 7.48548 7.49988 7.53732 7.54628 7.56841 7.58018 7.58719 7.60962 7.62898 7.64137 7.65033 7.66552 7.73851 7.74818 7.78066 7.81458 7.84063 7.86208 7.87042 7.87712 7.88358 7.89109 7.90146 7.94768 7.95224 7.95521 7.96055 7.96916 7.99236 7.99481 8.00556 8.02343 8.03129 8.07807 8.09981 8.13954 8.20302 8.22909 8.25994 8.28321 8.29017 8.32395 8.32836 8.36341 8.39669 8.41586 8.43038 8.46093 8.47235 8.49250 8.51550 8.76653 8.83451 8.93077 8.98465 9.37314 9.38951 10.02132 10.18419 10.22981 10.23595 10.44380 10.49129 10.53675 10.54916 10.57387 10.66783 10.70088 10.78516 10.90715 10.91098 10.91616 10.97679 11.09005 11.21582 11.27668 11.47929 12.29117 23.98141 24.01795 24.41977 24.45961 24.52384 24.65963 24.95625 24.95876 24.96208 24.97119 24.97212 25.14437 25.32559 25.36345 25.36926 25.40121 25.40313 25.78131 25.79373 26.03035 27.05199 28.07796 36.17576 36.21983 36.32888 37.04479 216.03203 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.336519 -0.342572 -0.592559 -0.941594 -1.273290 -0.249987 -0.137395 0.171223 1.347496 -0.354666 0.792775 0.895802 -0.211409 -0.419959 -0.373360 -0.320451 -0.311694 -0.238621 0.478335 -0.495568 -0.813104 -0.717378 0.513259 1.035674 0.194443 0.160901 0.175703 0.186578 0.177221 0.155577 0.164391 0.156729 0.158806 0.155526 0.152614 0.152639 0.227833 0.155010 0.161565 0.161605 0.198421 -0.00000 -3.7936 -5.7150 -3.3211 7.6212 -159.8133 -157.7208 -155.6494 14.4978 8.5143 1.9622 -2.0855 0.0071 2.0784 14.4978 8.5143 1.9622 -164.4106 -135.7423 -45.6197 30.7269 -14.3870 -1.8265 32.9829 -23.8741 -33.0202 25.0358 -9894.8275 -4794.8829 -1233.7041 58.5914 -1.8020 493.6098 -53.3674 95.8715 -4.6748 -2199.8633 -1743.7133 -887.3652 19.9658 -9.8102 64.4060 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES21 PAULAPLA 2021-07-14T00:00:00.000 0 Single Point fenbuconazole CONF43 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1413.8538056 RMSD=4.224e-09 Dipole=0.3742973,1.3379016,-2.6571296 Quadrupole=-11.9686515,2.2125518,9.7560997,-3.0687254,0.803432,-5.3899369 PG=C01 [X(C19H17Cl1N4)] 0 4.9736268014 -0.0443454537 3.9954151001 0 -3.2189345922 0.8988049576 0.385947071 0 -2.721489192 1.6091252319 1.436248577 0 -4.4848961951 0.3598214717 2.0908098999 0 -2.5522753042 -2.457035764 -0.9391423092 0 -1.4814295777 -0.0772883573 -1.1934783837 0 -0.357417022 0.0408521512 -0.1225907319 0 -2.6175183158 0.9705247297 -0.935492523 0 -0.9561344802 0.1668808863 -2.6190763797 0 0.8281355774 -0.9101211345 -0.3524397628 0 1.8805757203 -0.7248802614 0.7142223594 0 -2.073875268 -1.4169335037 -1.0756069896 0 -0.2211720859 1.3311576142 -2.8786937106 0 -1.2034344618 -0.7210163081 -3.6682959766 0 2.9221887962 0.1920776505 0.5381999808 0 1.8094643233 -1.4266314128 1.9224358792 0 0.2575767739 1.5958689059 -4.1590596467 0 -0.7218625278 -0.4557855611 -4.9513113669 0 -4.2679837301 0.1616107016 0.7998414775 0 0.0102030431 0.7019391977 -5.2014684703 0 3.8734410304 0.4072809807 1.534002766 0 2.7496143182 -1.226841465 2.9317216465 0 -3.5130753827 1.2515719878 2.430953114 0 3.7719939783 -0.3075996346 2.7223507767 0 -0.7897944288 -0.1489431006 0.8617630554 0 -0.0098798073 1.0759112136 -0.1178783105 0 -2.1984185033 1.9683807733 -1.0485486337 0 -3.4068383524 0.8362018281 -1.6749045265 0 1.2641985717 -0.7248224478 -1.3370980928 0 0.4736724148 -1.9454029688 -0.3449283788 0 -0.0127278401 2.0365550381 -2.0826413067 0 -1.7684291573 -1.6297649792 -3.4959859565 0 2.9975733541 0.7468704099 -0.3915383665 0 1.0101396994 -2.1433058486 2.0810644037 0 0.8266413345 2.5010193788 -4.3407372801 0 -0.92094651 -1.1597468505 -5.7518040942 0 -4.8248606938 -0.4843574783 0.1390686893 0 0.3860145586 0.9072429549 -6.1976902583 0 4.6783877026 1.1165086776 1.3853962047 0 2.6871878711 -1.7780260139 3.8619852597 0 -3.3909263951 1.6482778813 3.4274259093