Gaussian 16 GINC-BELVIS17 PAULAPLA Optimization difenoconazole_RR CONF74 gas EM64L-G16RevC.01 12-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 44 44 105 105 712 (5D, 7F) 6-311+G(d,p) 126 126 C1[X(C19H17Cl2N3O3)] C1[X(C19H17Cl2N3O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 389.12759999999975 0 1 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2512649/Gau-8724.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2512649/" chk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/gas/CONF74/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization difenoconazole_RR CONF74 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 35 16 16 16 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 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 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 -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 R44 R45 R46 R47 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7309 1.7267 1.3944 1.4195 1.3911 1.4083 1.3575 1.3664 1.336 1.4348 1.342 1.3094 1.3076 1.3506 1.5308 1.5285 1.5371 1.514 1.0941 1.09 1.0886 1.0898 1.0977 1.3945 1.3915 1.0891 1.0914 1.0908 1.3849 1.3839 1.0815 1.3868 1.0814 1.3878 1.0817 1.0785 1.0787 1.3854 1.3886 1.3859 1.0818 1.3845 1.0824 1.3851 1.081 1.3868 1.0811 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 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 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 109.1903 106.8659 119.9528 121.4678 109.6802 128.7385 102.6324 102.5794 105.9918 109.4453 111.8138 108.5579 111.0651 109.8492 103.2845 111.7397 107.26 113.5254 110.9067 109.8117 112.1822 109.5756 107.8975 109.4914 109.5824 108.0122 104.1611 108.5442 111.3648 113.2667 111.0461 108.4218 123.8049 119.3921 116.7789 111.2196 110.1943 111.3247 107.6959 108.2493 108.0231 121.8995 116.3227 121.7619 122.6763 118.8077 118.5144 119.808 120.4003 119.7917 119.0 119.7777 121.2212 116.4379 123.5797 119.9586 110.1592 123.0727 126.7673 114.9462 121.7942 123.259 117.9744 121.5946 120.3635 119.9172 119.7515 120.3289 119.7315 120.5467 119.7206 119.6506 120.0824 120.266 119.7923 120.0262 120.1793 119.7794 119.6787 120.5417 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 25 -26.2005 -143.0906 94.9604 8.7359 -113.6541 125.9494 33.8082 151.2933 -87.8344 -27.4926 -148.4461 92.27 152.4317 -29.3461 129.3341 -53.6446 -176.9375 -0.4888 97.9855 -140.1826 -22.8137 -77.7263 44.1056 161.4745 0.5219 -179.7795 176.6382 -3.6633 0.3156 -179.3972 -0.3015 -179.9861 -0.0158 179.6923 56.8236 -65.0563 176.645 -58.4356 179.6844 61.3858 179.9445 58.0645 -60.2342 44.4904 -137.3566 162.6652 -19.1818 -77.2263 100.9267 11.3476 129.0921 -108.6303 132.5363 -109.7191 12.5585 -103.2691 14.4755 136.753 -59.43 -178.7865 61.3799 -175.751 64.8926 -54.9411 59.463 -59.8935 -179.7271 0.7666 179.259 -177.4309 1.0615 -179.695 0.7678 -1.414 179.0487 178.594 -1.5066 0.022 179.9214 0.6621 -178.9666 -179.7993 0.572 177.4674 -0.8231 -2.4326 179.2769 -177.6711 0.4915 1.952 -179.8854 176.7854 -2.6506 -0.2741 -179.7101 -177.1687 2.4269 -0.2176 179.378 0.6294 -179.7332 -179.9379 -0.3005 0.3497 179.8216 -179.2493 0.2226 179.6828 -0.4988 0.0461 179.8644 179.8266 0.008 0.3555 -179.463 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 739 A 712 A 1142 739 2702.0728977014 44 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= 712 RedAO= T EigKep= 1.42D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 6.05D-07 NBFU= 709 Berny optimization. local minimum Step number 40 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.00140 0.00316 0.00457 0.00557 0.00831 0.01055 0.01281 0.01526 0.02201 0.02221 0.02253 0.02257 0.02260 0.02266 0.02268 0.02273 0.02274 0.02278 0.02278 0.02279 0.02281 0.02282 0.02286 0.02290 0.02517 0.02609 0.02634 0.03455 0.03623 0.04089 0.04438 0.04666 0.05100 0.05525 0.05704 0.05758 0.05795 0.05924 0.06496 0.08358 0.09127 0.09817 0.09964 0.11084 0.11150 0.12892 0.14752 0.15346 0.15758 0.15817 0.15948 0.15959 0.15995 0.16000 0.16000 0.16008 0.16017 0.16054 0.16146 0.16229 0.18565 0.20283 0.21899 0.22104 0.22435 0.23066 0.23102 0.23638 0.23841 0.24196 0.24455 0.24857 0.24999 0.25418 0.26356 0.26661 0.28874 0.29308 0.31115 0.31432 0.31836 0.32613 0.33737 0.34085 0.34309 0.34680 0.34806 0.34832 0.34924 0.34961 0.35005 0.35239 0.35718 0.35785 0.35818 0.35859 0.35875 0.35978 0.36083 0.36284 0.36415 0.39164 0.40270 0.41302 0.41725 0.42306 0.43531 0.43695 0.43834 0.45854 0.47422 0.47666 0.47847 0.48063 0.48126 0.48316 0.48477 0.50279 0.52154 0.53076 0.54277 0.55295 0.57006 0.60383 0.66747 -1.10288215e-09 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 R44 R45 R46 R47 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 A74 A75 A76 A77 A78 A79 A80 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 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 3.33271 3.32265 2.68623 2.72759 2.68086 2.69857 2.59924 2.61639 2.56879 2.73653 2.55613 2.49840 2.49533 2.57776 2.92389 2.89342 2.87906 2.86073 2.07193 2.05700 2.05785 2.05909 2.07508 2.65064 2.64025 2.06251 2.06672 2.06454 2.62560 2.62803 2.04471 2.63181 2.04370 2.63215 2.04434 2.03811 2.03956 2.62745 2.63382 2.63254 2.04614 2.62907 2.04653 2.62926 2.04513 2.63256 2.04527 1.90000 1.88246 2.09396 2.13179 1.91111 2.23449 1.78823 1.79173 1.86421 1.94167 1.91524 1.86706 1.94275 1.93161 1.77070 1.90651 1.89969 2.02751 1.91665 1.93329 1.95122 1.89380 1.89186 1.91695 1.89834 1.91127 1.79259 1.88393 1.93200 1.98843 1.94005 1.92219 2.16344 2.07831 2.04135 1.92576 1.92251 1.92788 1.88847 1.89517 1.90329 2.13066 2.02752 2.12497 2.13774 2.05831 2.08711 2.08711 2.11047 2.08560 2.07572 2.10230 2.10516 2.02264 2.16029 2.09941 1.92597 2.13969 2.21742 2.00769 2.12370 2.15176 2.05463 2.11832 2.10820 2.08975 2.08069 2.11273 2.08774 2.09173 2.10371 2.08309 2.10381 2.09628 2.08452 2.10312 2.09550 2.08601 2.08417 2.11300 0.13710 -1.89455 2.24511 -0.45473 -2.60462 1.56569 0.27157 2.35225 -1.81880 -0.54434 -2.65038 1.52790 2.73718 -0.44868 2.23237 -0.97719 -3.04407 -0.00932 1.60063 -2.56585 -0.49163 -1.41300 0.70370 2.77792 0.00873 -3.11882 3.03544 -0.09211 0.00725 -3.12527 -0.00395 3.12282 -0.00228 3.13008 0.81554 -1.28771 2.90399 -1.21436 2.96557 0.87409 2.94963 0.84638 -1.24510 0.90286 -2.25358 2.96269 -0.19375 -1.24660 1.88014 0.59918 2.63175 -1.46741 2.66389 -1.58672 0.59731 -1.40871 0.62386 2.80789 -1.07381 3.12548 1.02183 -3.06244 1.13685 -0.96680 1.01850 -1.06539 3.11414 0.00523 3.13754 -3.12180 0.01051 -3.14140 0.00948 -0.01363 3.13726 3.13070 -0.01268 -0.00213 3.13768 0.00818 -3.13022 3.14034 0.00193 3.09521 -0.00377 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 3.33272 3.32266 2.68624 2.72758 2.68085 2.69857 2.59924 2.61638 2.56880 2.73652 2.55613 2.49840 2.49533 2.57777 2.92390 2.89342 2.87906 2.86073 2.07193 2.05700 2.05785 2.05909 2.07508 2.65065 2.64026 2.06251 2.06672 2.06455 2.62560 2.62803 2.04471 2.63181 2.04370 2.63215 2.04434 2.03811 2.03956 2.62745 2.63382 2.63254 2.04614 2.62907 2.04653 2.62926 2.04513 2.63256 2.04527 1.90001 1.88247 2.09392 2.13180 1.91111 2.23447 1.78824 1.79173 1.86419 1.94169 1.91523 1.86706 1.94274 1.93162 1.77069 1.90651 1.89969 2.02752 1.91664 1.93329 1.95123 1.89381 1.89184 1.91696 1.89833 1.91127 1.79259 1.88393 1.93200 1.98843 1.94004 1.92220 2.16344 2.07830 2.04136 1.92576 1.92251 1.92788 1.88848 1.89517 1.90329 2.13066 2.02752 2.12497 2.13773 2.05830 2.08711 2.08710 2.11048 2.08561 2.07572 2.10231 2.10516 2.02265 2.16026 2.09942 1.92597 2.13969 2.21743 2.00767 2.12371 2.15176 2.05463 2.11832 2.10820 2.08975 2.08069 2.11274 2.08774 2.09173 2.10371 2.08309 2.10381 2.09628 2.08452 2.10312 2.09550 2.08601 2.08417 2.11301 0.13718 -1.89448 2.24516 -0.45478 -2.60467 1.56563 0.27151 2.35221 -1.81883 -0.54431 -2.65035 1.52792 2.73714 -0.44871 2.23253 -0.97700 -3.04406 -0.00936 1.60045 -2.56601 -0.49179 -1.41312 0.70361 2.77783 0.00879 -3.11880 3.03545 -0.09214 0.00726 -3.12524 -0.00401 3.12280 -0.00225 3.13009 0.81566 -1.28762 2.90409 -1.21424 2.96567 0.87419 2.94975 0.84648 -1.24501 0.90294 -2.25350 2.96274 -0.19371 -1.24654 1.88019 0.59919 2.63176 -1.46739 2.66390 -1.58672 0.59732 -1.40870 0.62387 2.80791 -1.07382 3.12548 1.02182 -3.06244 1.13685 -0.96680 1.01850 -1.06539 3.11414 0.00522 3.13753 -3.12181 0.01051 -3.14139 0.00949 -0.01363 3.13725 3.13071 -0.01267 -0.00212 3.13768 0.00818 -3.13023 3.14034 0.00193 3.09521 -0.00378 -0.04462 3.13957 -3.09462 0.00087 0.04379 3.13927 3.07787 -0.05933 0.00380 -3.13341 -3.08257 0.06061 -0.01098 3.13220 0.00541 -3.14034 -3.14065 -0.00322 0.00883 3.14073 -3.13436 -0.00246 3.13514 -0.00753 -0.00231 3.13821 3.14089 0.00037 0.00894 -3.13158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000001 0.000645 0.000153 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.133130e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7636 1.7583 1.4215 1.4434 1.4186 1.428 1.3755 1.3845 1.3593 1.4481 1.3526 1.3221 1.3205 1.3641 1.5473 1.5311 1.5235 1.5138 1.0964 1.0885 1.089 1.0896 1.0981 1.4027 1.3972 1.0914 1.0937 1.0925 1.3894 1.3907 1.082 1.3927 1.0815 1.3929 1.0818 1.0785 1.0793 1.3904 1.3938 1.3931 1.0828 1.3912 1.083 1.3913 1.0822 1.3931 1.0823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 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 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 108.862 107.8569 119.9748 122.1427 109.4987 128.0268 102.458 102.6583 106.8112 111.2493 109.7354 106.9746 111.3112 110.673 101.4537 109.2349 108.8441 116.168 109.8159 110.7691 111.7969 108.507 108.3955 109.833 108.767 109.5076 102.7081 107.9413 110.6954 113.9285 111.1564 110.1334 123.9557 119.0781 116.961 110.3381 110.1516 110.4593 108.2016 108.5852 109.0504 122.0779 116.1685 121.7516 122.4833 117.9322 119.5824 119.5825 120.9212 119.4962 118.93 120.4528 120.6169 115.8887 123.7753 120.2874 110.3502 122.5953 127.0488 115.0319 121.6793 123.2866 117.7218 121.3708 120.7909 119.734 119.2147 121.0508 119.6189 119.8474 120.5336 119.3522 120.5394 120.108 119.4342 120.5 120.0635 119.5197 119.4141 121.0662 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 7.8554 -108.5498 128.6352 -26.054 -149.2335 89.7075 15.5597 134.7739 -104.2096 -31.1882 -151.8554 87.5423 156.8289 -25.7073 127.9051 -55.9889 -174.4125 -0.5339 91.7095 -147.0123 -28.1682 -80.959 40.3192 159.1633 0.5 -178.6953 173.9181 -5.2772 0.4155 -179.0647 -0.2264 178.9242 -0.1305 179.3403 46.7272 -73.7805 166.3865 -69.5778 169.9145 50.0815 169.0016 48.4939 -71.3391 51.7303 -129.1206 169.7497 -11.1012 -71.4249 107.7242 34.3305 150.7881 -84.0763 152.6298 -90.9125 34.2231 -80.7131 35.7445 160.8801 -61.5249 179.077 58.5464 -175.465 65.1369 -55.3938 58.3557 -61.0424 178.4269 0.2997 179.768 -178.866 0.6023 -179.9889 0.5434 -0.7807 179.7515 179.3757 -0.7264 -0.1223 179.7756 0.4687 -179.3486 179.928 0.1107 177.3426 -0.2161 -2.5568 179.8846 -177.3083 0.0493 2.5087 179.8663 176.3482 -3.4004 0.2185 -179.5301 -176.6171 3.4738 -0.63 179.461 0.3098 -179.9285 -179.9463 -0.1846 0.506 179.951 -179.5856 -0.1406 179.6303 -0.4316 -0.1325 179.8056 179.9597 0.0215 0.5122 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0518093625 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.482923 0.000000 2.932407 11.329023 0.000000 4.510735 10.338180 2.224487 0.000000 4.976921 5.853676 6.354442 6.308369 0.000000 4.519606 11.924425 2.831474 2.827815 7.795459 0.000000 5.783406 12.186144 3.883270 3.171073 8.573415 1.336039 0.000000 6.041458 14.077704 4.107263 4.429105 9.853033 2.172663 2.242831 0.000000 3.165881 10.241753 1.394422 1.391086 5.691421 2.461831 3.331967 4.308680 0.000000 4.056745 11.691591 1.419452 2.324877 6.837915 3.775629 4.538003 4.697115 2.293575 0.000000 3.496279 10.622650 2.389354 2.373594 6.382130 1.434822 2.417667 3.569486 1.530804 3.548973 0.000000 4.871327 10.883679 2.319519 1.408287 6.635126 3.849596 4.241923 5.029994 2.248369 1.537081 3.547246 0.000000 2.737084 8.930363 2.421685 2.408267 4.163210 3.790541 4.639319 5.765584 1.528458 3.168534 2.503689 3.037013 0.000000 4.105121 11.655396 2.428777 3.540385 6.518759 5.155969 6.013432 6.084586 3.338379 1.513986 4.715747 2.551967 3.630552 0.000000 1.730905 8.952782 2.974003 3.709938 3.608334 4.576572 5.623777 6.461345 2.579245 3.870383 3.263976 4.158789 1.394494 3.949132 0.000000 3.996307 7.799074 3.592366 2.744743 3.656945 4.663875 5.220290 6.697286 2.521905 3.995739 3.415258 3.354223 1.391478 4.376527 2.372618 0.000000 2.653265 7.934517 4.310356 4.818577 2.332858 5.875511 6.855634 7.820229 3.851504 5.046243 4.501379 5.202908 2.428098 4.866107 1.384884 2.751265 0.000000 4.496788 6.593925 4.766237 4.116348 2.419222 5.949351 6.529179 8.021708 3.818142 5.145076 4.619983 4.578617 2.435332 5.222760 2.768257 1.383935 2.402319 0.000000 3.957654 6.679424 5.050588 4.980074 1.357493 6.463917 7.248576 8.514457 4.335873 5.583944 5.063387 5.373332 2.808342 5.428614 2.397997 2.388182 1.386769 1.387769 0.000000 4.738707 13.120701 3.029798 3.708718 8.667287 1.342005 2.189433 1.307643 3.257503 3.898204 2.503911 4.384148 4.637755 5.214826 5.213712 5.692126 6.573524 6.967273 7.343499 0.000000 6.512967 13.490634 4.460182 4.091423 9.736599 2.065117 1.309401 1.350566 4.266906 4.980932 3.446252 4.894366 5.694104 6.470281 6.600475 6.386429 7.900509 7.723932 8.396892 2.074423 0.000000 6.186468 4.488832 7.366535 6.976567 1.366420 8.537665 9.164509 10.660018 6.530056 7.814917 7.128731 7.392362 5.037392 7.599509 4.722646 4.233061 3.551119 2.869321 2.358421 9.532657 10.394227 0.000000 7.311091 3.985228 8.369181 7.915533 2.358435 9.718655 10.311428 11.815010 7.595982 8.645185 8.333202 8.166218 6.116552 8.276732 5.846241 5.218445 4.660030 3.838747 3.458671 10.705521 11.533883 1.385355 0.000000 6.537844 3.985125 7.674652 7.086853 2.404902 8.382006 8.894095 10.549201 6.660208 8.264348 6.992050 7.737616 5.262630 8.286242 5.084456 4.409207 4.077450 3.196034 2.969076 9.473253 10.168738 1.388627 2.406727 0.000000 8.555551 2.697357 9.517763 8.849716 3.630300 10.655536 11.133399 12.783086 8.636756 9.786141 9.288056 9.169519 7.201299 9.501811 7.048309 6.175830 5.906355 4.823434 4.652804 11.721619 12.392869 2.399011 1.385941 2.778527 0.000000 7.902184 2.697344 8.907276 8.109113 3.658584 9.446057 9.828186 11.616929 7.819898 9.444713 8.100488 8.782082 6.485619 9.504091 6.426455 5.501590 5.455568 4.322308 4.297129 10.602268 11.126613 2.398308 2.775517 1.384459 2.407057 0.000000 8.807879 1.726673 9.751276 8.928941 4.127191 10.525117 10.905548 12.684862 8.728424 10.140981 9.177398 9.441656 7.353290 10.051812 7.289384 6.289347 6.230866 5.015468 4.982477 11.667506 12.198150 2.762160 2.395592 2.397427 1.385141 1.386755 0.000000 4.764290 12.745779 2.033105 2.951622 7.919716 3.845282 4.508711 4.228498 3.048337 1.094109 4.012743 2.181729 4.155480 2.147576 4.832413 5.014217 6.062926 6.210856 6.658846 3.654793 4.659317 8.901820 9.738545 9.320431 10.873003 10.493415 11.210777 0.000000 2.826135 10.726532 2.684884 3.311715 6.228488 2.072368 3.223083 3.958067 2.155189 4.046117 1.089965 4.342390 2.717475 5.008941 2.987889 3.816892 4.189124 4.829569 4.978577 2.752290 4.092455 7.066426 8.332460 6.934167 9.338123 8.110282 9.233062 4.521939 0.000000 4.182734 9.949388 3.323029 2.638872 6.234878 2.050325 2.506109 4.190988 2.155346 4.342029 1.088617 3.997505 2.735919 5.491898 3.614860 3.242432 4.647326 4.368181 4.964085 3.321595 3.741743 6.792193 8.015059 6.473127 8.845316 7.470240 8.596554 4.874423 1.762646 0.000000 5.885364 11.588727 3.149055 2.036491 7.633159 4.196216 4.306802 5.014321 3.137400 2.207674 4.210747 1.089848 4.071977 3.237584 5.235490 4.273183 6.281619 5.495608 6.388853 4.641339 4.775421 8.315857 9.036331 8.621355 9.973765 9.590991 10.221291 2.371842 5.104751 4.603737 0.000000 5.076249 10.179625 2.993047 2.077143 6.029355 4.772213 5.174795 6.103694 2.795893 2.186180 4.226575 1.097690 3.033746 2.574795 4.095932 3.011678 4.899820 4.026733 4.866492 5.393097 5.928368 6.736664 7.377891 7.203533 8.372684 8.211383 8.743784 3.001654 4.949297 4.547524 1.774483 0.000000 3.898938 12.321448 2.707681 4.332358 6.917505 5.450092 6.443814 6.193804 3.869040 2.161443 5.070482 3.497092 4.167497 1.089082 4.181585 5.109811 5.099770 5.893479 5.880812 5.285124 6.786726 8.101904 8.811716 8.819217 10.095220 10.096611 10.672397 2.494425 5.165846 5.962949 4.152921 3.640673 0.000000 5.187161 12.114550 3.365651 4.093551 7.190400 5.925921 6.639303 6.678930 4.194604 2.150381 5.601040 2.842842 4.516589 1.091407 4.937240 5.056056 5.756241 5.858177 6.167474 5.958485 7.017068 8.205570 8.748917 8.955252 9.936977 10.112656 10.556405 2.483087 5.999570 6.325980 3.231058 2.716353 1.760645 0.000000 3.775913 10.672993 2.724638 3.596547 5.494089 5.463620 6.346012 6.708049 3.289008 2.164083 4.744870 2.783012 3.105438 1.090844 3.299797 3.699312 4.004918 4.344112 4.469932 5.727101 6.986125 6.578764 7.215219 7.339594 8.457282 8.557868 9.053911 3.064202 4.979323 5.393049 3.655296 2.449727 1.766380 1.765736 0.000000 4.867426 7.994507 3.862741 2.361617 4.536183 4.578784 4.869921 6.537161 2.690354 4.061290 3.533728 3.043885 2.134504 4.652025 3.356075 1.081482 3.832675 2.124586 3.362079 5.693933 6.045249 4.904512 5.782039 4.957389 6.588902 5.869856 6.619355 4.986662 4.195239 3.214232 3.764866 2.722776 5.516853 5.183306 4.122746 0.000000 2.769815 8.240728 4.996562 5.790778 2.543993 6.607551 7.672948 8.466683 4.723120 5.776979 5.269037 6.120393 3.405285 5.445245 2.145470 3.832649 1.081404 3.381133 2.140740 7.182243 8.662228 3.829278 4.868265 4.431480 6.144123 5.803165 6.531507 6.745630 4.778656 5.483140 7.208773 5.835999 5.492023 6.349622 4.599492 4.914040 0.000000 5.578430 5.787612 5.671726 4.709255 2.707337 6.709792 7.131780 8.779580 4.660085 5.912331 5.437017 5.135177 3.404955 5.989389 3.849727 2.138258 3.390663 1.081662 2.156865 7.800698 8.356712 2.650707 3.383997 2.896764 4.156268 3.761436 4.306604 6.962371 5.747181 5.047339 5.934127 4.471366 6.746858 6.496444 5.105223 2.437450 4.285356 0.000000 4.143451 13.311779 2.826850 4.131142 8.512863 2.131579 3.215526 2.135706 3.398204 3.804520 2.837309 4.631858 4.630190 4.906582 4.940009 5.848914 6.294938 7.042680 7.228853 1.078456 3.132386 9.492779 10.663726 9.534399 11.759468 10.740857 11.787520 3.569071 2.742101 3.816015 5.028364 5.576384 4.767938 5.724766 5.434791 6.030117 6.773858 7.964710 0.000000 7.583026 14.112741 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8.301506 7.010553 8.527085 8.794206 7.163341 4.640624 4.096833 3.030656 8.761433 10.178692 4.280307 0.000000 9.446650 2.844225 10.350007 9.667140 4.498559 11.600943 12.066668 13.707514 9.516209 10.519933 10.247328 9.884900 8.090459 10.144523 7.946119 7.043457 6.795291 5.703695 5.552201 12.654747 13.315954 3.379438 2.142706 3.859485 1.080961 3.386697 2.143921 11.603360 10.325365 9.827036 10.652572 9.022100 10.747936 10.496629 9.088712 7.412120 6.998648 4.991863 12.685610 14.047906 2.474049 4.941793 0.000000 8.376429 2.842017 9.338463 8.438994 4.540325 9.562978 9.852355 11.722774 8.169248 9.954396 8.268672 9.243671 6.935432 10.152530 6.948894 5.972529 6.090778 4.942326 5.019420 10.761776 11.157309 3.379467 3.856572 2.140866 3.385943 1.081065 2.144547 10.969287 8.281850 7.533768 10.013859 8.759873 10.754033 10.795214 9.258551 6.251673 6.461744 4.404938 10.966710 11.809127 4.938358 2.462039 4.278499 0.000000 C19H17Cl2N3O3 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 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3616706 0.0654047 0.0618349 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.634329 0.000000 3.037612 11.364665 0.000000 4.597537 10.364227 2.280278 0.000000 5.018768 5.905477 6.346221 6.352081 0.000000 4.326072 12.257605 2.807442 2.936221 7.850498 0.000000 5.642302 12.727386 3.753186 3.192603 8.765257 1.359348 0.000000 5.693241 14.428496 4.015486 4.623079 9.825337 2.194439 2.266019 0.000000 3.202348 10.337761 1.421490 1.418648 5.718269 2.480918 3.320696 4.328319 0.000000 4.455083 12.096138 1.443380 2.305993 7.380041 3.261727 3.757411 3.976407 2.330364 0.000000 3.437191 10.866637 2.451301 2.384996 6.444763 1.448108 2.457524 3.599140 1.547254 3.345952 0.000000 5.119252 11.135907 2.297356 1.428021 6.991869 3.700237 3.887015 4.846038 2.300919 1.523532 3.492685 0.000000 2.775821 9.019789 2.415552 2.436343 4.187460 3.812466 4.713102 5.749647 1.531130 3.490768 2.532008 3.264449 0.000000 4.956629 12.759290 2.411373 3.663959 7.835541 4.630458 5.174153 4.961643 3.595064 1.513833 4.716085 2.578193 4.419999 0.000000 1.763596 9.054348 3.004213 3.759859 3.627155 4.508157 5.627612 6.305016 2.590555 4.314129 3.249699 4.438994 1.402661 4.977933 0.000000 4.042519 7.869743 3.546807 2.738640 3.684995 4.789941 5.432626 6.808850 2.525028 4.294893 3.501506 3.576563 1.397162 5.191358 2.386744 0.000000 2.683652 8.028291 4.323179 4.864625 2.346119 5.838945 6.919478 7.682145 3.865760 5.556138 4.510717 5.526800 2.439065 6.080614 1.389405 2.768034 0.000000 4.542580 6.648002 4.724899 4.121855 2.441754 6.066502 6.764428 8.109357 3.827263 5.544050 4.703350 4.856157 2.443992 6.260505 2.781099 1.390691 2.415858 0.000000 3.994430 6.748037 5.030644 5.004892 1.375460 6.504323 7.408704 8.484760 4.345257 6.073696 5.109134 5.695115 2.815140 6.643367 2.404285 2.397538 1.392693 1.392874 0.000000 4.396312 13.350640 3.035037 3.918269 8.588830 1.352644 2.214711 1.320469 3.297622 3.419683 2.517934 4.326399 4.603949 4.495103 5.040236 5.760596 6.407600 6.999164 7.268158 0.000000 6.268997 14.015794 4.305520 4.193069 9.855395 2.090730 1.322094 1.364090 4.262173 4.101897 3.486117 4.551615 5.731785 5.310344 6.534827 6.571363 7.883814 7.918403 8.492248 2.096143 0.000000 6.267840 4.522962 7.366473 7.004017 1.384532 8.679664 9.463179 10.747284 6.573572 8.307418 7.248988 7.710849 5.078224 8.846086 4.769532 4.265599 3.595601 2.889810 2.389924 9.550310 10.634536 0.000000 7.357583 4.022153 8.318282 7.943910 2.375095 9.849807 10.604126 11.880708 7.621530 9.146491 8.443539 8.490112 6.141905 9.534389 5.869256 5.246277 4.680900 3.863243 3.482341 10.703069 11.762761 1.390387 0.000000 6.673672 4.021312 7.734686 7.105532 2.422516 8.610473 9.295531 10.759081 6.738216 8.695934 7.171140 8.013556 5.333472 9.437424 5.170315 4.457655 4.155966 3.219897 3.012376 9.593188 10.530951 1.393755 2.420689 0.000000 8.628263 2.727292 9.480094 8.871826 3.654068 10.850107 11.506800 12.936025 8.678111 10.251444 9.439251 9.465400 7.241442 10.703368 7.090628 6.212609 5.945801 4.853230 4.686842 11.789495 12.715726 2.407318 1.393082 2.794822 0.000000 8.049372 2.727297 8.966181 8.121707 3.683268 9.731904 10.305612 11.907376 7.906683 9.844721 8.313664 9.032701 6.563358 10.610942 6.519260 5.555267 5.538655 4.351673 4.344797 10.785543 11.578146 2.407234 2.793167 1.391242 2.424241 0.000000 8.918897 1.758273 9.757652 8.939177 4.147398 10.784455 11.358460 12.935916 8.791642 10.556704 9.368967 9.700368 7.410551 11.185234 7.355715 6.331940 6.290272 5.041558 5.020040 11.814513 12.618699 2.764694 2.403475 2.404399 1.391344 1.393091 0.000000 4.971982 12.912608 2.075521 2.724341 8.274881 2.808556 3.094676 3.048861 2.822459 1.096418 3.365369 2.157737 4.216256 2.161240 5.041033 5.074363 6.360340 6.390145 6.936974 2.779621 3.172114 9.187884 10.092978 9.473420 11.173915 10.610554 11.398162 0.000000 2.730560 10.876081 2.821220 3.325294 6.187623 2.069440 3.273813 3.962731 2.172948 3.994678 1.088517 4.354985 2.682137 5.193909 2.903060 3.817982 4.111877 4.815305 4.926678 2.724743 4.130841 7.086634 8.337729 7.021087 9.385827 8.232500 9.326900 4.068242 0.000000 4.223186 10.347978 3.360820 2.540261 6.450224 2.068368 2.573061 4.237555 2.159625 4.100170 1.088966 3.877680 2.848611 5.539993 3.714782 3.430853 4.793865 4.581092 5.152630 3.339436 3.809759 7.069071 8.291083 6.801615 9.162848 7.833266 8.947213 4.113766 1.778307 0.000000 6.144585 11.709292 3.244165 2.045765 7.927774 4.075489 3.895458 4.957991 3.193853 2.203422 4.127788 1.089623 4.245666 3.132761 5.480949 4.411737 6.560237 5.689079 6.643935 4.711108 4.449425 8.548733 9.293352 8.777171 10.184752 9.707844 10.363787 2.418809 5.097803 4.369776 0.000000 5.265157 10.576755 2.760325 2.086470 6.483416 4.651926 4.940549 5.871918 2.797679 2.175900 4.213746 1.098085 3.271855 2.699760 4.374696 3.327872 5.263316 4.423583 5.278738 5.263334 5.641228 7.172834 7.813635 7.614277 8.791130 8.606981 9.141126 3.059402 4.964252 4.566476 1.793531 0.000000 4.801909 13.451003 2.680543 4.401133 8.254682 4.746264 5.424886 4.761815 4.052662 2.152075 4.963156 3.505214 4.884076 1.091434 5.201686 5.849200 6.333007 6.882834 7.086892 4.308436 5.380008 9.365467 10.096170 9.979017 11.325035 11.215113 11.826462 2.490945 5.267217 5.909663 4.070443 3.725405 0.000000 6.042179 13.397187 3.362727 4.177204 8.711553 5.251350 5.556845 5.336605 4.409131 2.151402 5.492872 2.882649 5.313224 1.093662 5.992084 5.937190 7.072439 7.026875 7.529961 5.113063 5.569141 9.651893 10.272869 10.237764 11.390635 11.352479 11.878965 2.506304 6.085697 6.236007 3.072881 2.992305 1.770036 0.000000 4.798753 12.079726 2.659298 3.857320 7.128299 5.255692 5.898323 5.878443 3.724557 2.154406 5.053351 2.814286 4.172714 1.092510 4.624026 4.812897 5.547944 5.709793 6.028550 5.250921 6.199432 8.142688 8.728705 8.853053 9.915617 10.019535 10.494825 3.068486 5.454345 5.832492 3.531572 2.509320 1.773380 1.780354 0.000000 4.903572 8.075696 3.782966 2.305888 4.575187 4.763669 5.141874 6.744785 2.675595 4.207393 3.636610 3.159186 2.130516 5.209562 3.364301 1.082013 3.850033 2.142542 3.379152 5.847960 6.312993 4.946470 5.826149 5.010353 6.641421 5.930209 6.674327 4.909414 4.217906 3.394513 3.791235 2.951860 6.000511 5.794801 4.930112 0.000000 2.800628 8.333991 5.030469 5.846822 2.543492 6.533977 7.700766 8.260977 4.743559 6.321657 5.265389 6.457408 3.420009 6.718400 2.155065 3.849485 1.081480 3.391398 2.142981 6.956936 8.592935 3.868700 4.878162 4.510742 6.175693 5.888157 6.588621 7.103042 4.694356 5.618419 7.514541 6.196922 6.831647 7.748789 6.163303 4.931493 0.000000 5.624283 5.809372 5.623550 4.713309 2.717191 6.880006 7.439122 8.942885 4.676606 6.289124 5.546177 5.402632 3.418969 6.992434 3.862887 2.151597 3.399230 1.081817 2.155290 7.891755 8.635297 2.641280 3.399923 2.869200 4.170841 3.742842 4.301016 7.136020 5.752121 5.284500 6.111445 4.882393 7.705393 7.661003 6.408607 2.473164 4.287631 0.000000 3.715798 13.375343 2.944103 4.373856 8.302426 2.136498 3.239632 2.150101 3.457284 3.604382 2.836785 4.714460 4.544653 4.438772 4.687505 5.839147 6.021114 6.969711 7.038345 1.078519 3.154757 9.369388 10.514213 9.508869 11.671805 10.769386 11.774918 3.175011 2.678997 3.809782 5.274623 5.515352 4.054072 5.197173 5.096405 6.110867 6.431508 7.940736 0.000000 7.342723 14.750015 5.252104 4.922468 10.805199 3.131311 2.100365 2.154442 5.197189 4.851295 4.475263 5.177535 6.678757 5.989460 7.555927 7.417222 8.895234 8.779976 9.438382 3.137216 1.079288 11.529410 12.638051 11.384934 13.544614 12.375700 13.411169 3.860871 5.168198 4.664759 4.863132 6.274453 6.096690 6.078805 6.928356 7.047758 9.634631 9.430691 4.167529 0.000000 7.338453 4.887874 8.289409 8.119421 2.579028 10.085072 10.893264 12.025413 7.763180 9.076458 8.716999 8.504260 6.292223 9.293021 5.937686 5.498944 4.742215 4.174371 3.680908 10.844779 11.990590 2.138963 1.082771 3.393927 2.160815 3.875745 3.393644 10.076558 8.603734 8.687859 9.340211 7.744114 9.823790 10.017330 8.409058 6.122999 4.852278 3.836050 10.591185 12.883743 0.000000 6.084401 4.881094 7.231389 6.612898 2.665347 7.836009 8.530232 9.994768 6.161274 8.265536 6.401747 7.651370 4.826152 9.125348 4.660461 4.097246 3.791516 3.070857 2.866854 8.828894 9.766579 2.148911 3.397941 1.082975 3.877724 2.153905 3.391406 8.959097 6.196554 5.986746 8.418784 7.392638 9.619188 9.962123 8.644699 4.683684 4.187768 2.979448 8.761051 10.627153 4.279682 0.000000 9.504684 2.862830 10.287770 9.692025 4.527218 11.785827 12.430510 13.843902 9.549398 10.993261 10.391095 10.185566 8.124976 11.349481 7.980186 7.079260 6.828541 5.737068 5.587156 12.708467 13.626322 3.392305 2.155012 3.877020 1.082237 3.402018 2.148895 11.950015 10.363513 10.140025 10.880800 9.438581 11.989536 11.991231 10.507787 7.465476 7.021866 5.018453 12.582003 14.443936 2.501497 4.959936 0.000000 8.560546 2.861352 9.440839 8.453030 4.569685 9.911969 10.403573 12.104348 8.283247 10.318558 8.524674 9.469410 7.035410 11.198837 7.067838 6.039438 6.194625 4.977842 5.076412 11.021283 11.698807 3.392817 3.875425 2.152997 3.401490 1.082308 2.150056 11.008021 8.455089 7.930095 10.084858 9.138001 11.808901 11.931348 10.684676 6.322195 6.570821 4.384887 11.069386 12.454430 4.958031 2.490753 4.290262 0.000000 C19H17Cl2N3O3 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 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4002862 0.0611194 0.0593225 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= 720 716 716 716 720 MxSgAt= 44 MxSgA2= 44. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2674.9222550019 44 44 44 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 -0.0512298162 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2677.4257733245 44 44 44 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 -0.0515882744 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2678.1875287240 44 44 44 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 -0.0516350291 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2677.3463868514 44 44 44 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 -0.0515502854 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2677.6976141522 44 44 44 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 -0.0515292083 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2677.5433326437 44 44 44 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 -0.0514783558 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2676.7413619828 44 44 44 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 -0.0514268826 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2676.0817657486 44 44 44 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 -0.0513859929 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2674.7214178126 44 44 44 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 -0.0513129238 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2670.2206138565 44 44 44 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 -0.0513032821 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2672.5708403778 44 44 44 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 -0.0511738328 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2669.6827792421 44 44 44 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 -0.0510675583 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2667.5529825930 44 44 44 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 -0.0512310369 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2672.4933315517 44 44 44 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 -0.0511424227 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2671.9332579947 44 44 44 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 -0.0518296837 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2673.1387514372 44 44 44 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 -0.0511790932 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2732.4861809942 44 44 44 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 -0.0512828221 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2672.5451276579 44 44 44 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 -0.0513252945 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2677.4402149804 44 44 44 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 -0.0521399724 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2665.5970365537 44 44 44 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 -0.0512776549 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2670.2478749026 44 44 44 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 -0.0512756528 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2669.6482439297 44 44 44 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 -0.0514251671 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2680.9133373431 44 44 44 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 -0.0516952771 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2672.5484261428 44 44 44 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 -0.0516165347 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2674.2394631459 44 44 44 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 -0.0519234474 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2673.7031455106 44 44 44 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 -0.0518003128 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2674.0933245643 44 44 44 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 -0.0518937409 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2673.9261375701 44 44 44 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 -0.0518601936 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2673.6968359601 44 44 44 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 -0.0518375388 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2673.7122872550 44 44 44 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 -0.0518407979 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2673.6992472045 44 44 44 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 -0.0518422281 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2673.6843444784 44 44 44 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 -0.0518431652 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2673.6768150400 44 44 44 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 -0.0518449523 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2673.6691779818 44 44 44 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 -0.0518451594 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2673.6513508060 44 44 44 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 -0.0518441118 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2673.6401452811 44 44 44 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 -0.0518429071 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2673.6320548014 44 44 44 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 -0.0518420092 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2673.6643299008 44 44 44 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 -0.0518445218 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2673.6345141322 44 44 44 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 -0.0518423547 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= 712 RedAO= T EigKep= 1.29D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 6.17D-07 NBFU= 709 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= 714 714 714 714 714 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.33104455062 -2044.56934388859 -0.238299337972 -2044.88867327647 -0.319329387878 -2044.91579948492 -0.027126208444 -2044.93595877989 -0.020159294971 -2044.93665047510 -0.000691695218 -2044.93676892945 -0.000118454343 -2044.93677860731 -0.000009677862 -2044.93677932235 -0.000000715038 -2044.93677950027 -0.000000177918 -2044.93677950910 -0.000000008836 -2044.93677951153 -0.000000002426 -2044.93677951148 0.000000000051 -2044.93677951150 -0.000000000022 -2044.93677951142 0.000000000074 -2044.93677951157 -0.000000000145 -2044.93677951 16 2.039057439319e+03 -1.021215757045e+04 3.426142263284e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773761602 LenY= 3773214742 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. 1.23329043e+00 -9.77410887e-01 7.09433655e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 17 17 8 8 8 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 0.008251497 -0.003326394 0.012207409 -0.012687604 0.004910338 -0.005202512 0.008928159 -0.003759798 0.011673274 -0.002666578 0.013173630 -0.008220076 -0.000223532 -0.011109854 0.005881874 -0.007088162 -0.008933141 0.005684421 -0.011201516 0.011952741 -0.010311689 0.015309405 0.002247762 0.002368298 -0.010658134 0.002856993 0.007037911 0.006455470 -0.005140742 -0.007843858 -0.006601863 0.000945263 0.004450613 0.004138042 -0.005212382 -0.010364920 -0.001067531 0.000290459 -0.000909055 -0.000111537 -0.004948187 0.000060259 -0.003615765 0.000597778 -0.003050482 -0.000372481 0.003198315 -0.004837602 -0.001224610 -0.003807108 0.003008558 -0.002355654 0.001623559 -0.004911884 0.005865228 0.003793770 0.000866692 0.001843304 -0.013350690 0.010280758 0.009564204 0.013538356 -0.007323261 -0.005737657 0.002561696 -0.003839367 0.000673331 -0.005143836 -0.000966456 0.001750320 0.003410430 0.003699560 -0.002151648 -0.003972457 -0.003238112 -0.000656588 0.005224647 0.001885003 0.005415920 -0.002164262 0.002288652 0.000118400 0.000961059 0.000825736 0.000871333 -0.001611856 -0.000330046 0.000012563 -0.000239296 -0.001721761 0.000185348 0.001147386 0.000178049 -0.001333829 0.000076180 0.001006425 0.000966142 0.000191463 0.001968502 0.000920630 -0.000252768 -0.002267977 -0.001781838 0.000892575 0.000685130 0.001945387 0.000640580 -0.000248072 -0.000846200 -0.000169456 -0.000077241 -0.001178566 -0.000602100 0.000646319 -0.000766260 -0.000555817 -0.000634295 0.000097630 0.000545503 -0.000298737 0.001375407 -0.000505313 0.000444842 0.001454396 -0.000646683 0.000140134 -0.001013987 -0.000240803 -0.000691101 -0.000800577 0.000912458 0.000000086 0.015309405 0.005103278 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2044.94255017722 -2044.94304177112 -0.000491593896 -2044.94303920283 0.000002568291 -2044.94304697338 -0.000007770547 -2044.94304727321 -0.000000299835 -2044.94304734508 -0.000000071872 -2044.94304735737 -0.000000012288 -2044.94304735817 -0.000000000799 -2044.94304735825 -0.000000000075 -2044.94304735806 0.000000000182 -2044.94304735798 0.000000000086 -2044.94304736 11 2.038242897393e+03 -1.015481013901e+04 3.398041522483e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773761602 LenY= 3773214742 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) PT449861.500S Mon Jul 12 17:16:28 2021 9.36103228e-01 -2.70551174e-01 8.62284109e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2044.9430474 5.532E-9 1.787E-6 -11.7919855,3.7235574,8.0684281,-7.677683,-9.1551589,3.3737948 C01 [X(C19H17Cl2N3O3)] -0.7095448 -0.855141 -0.6769794 0.000000312 -0.000000686 0.000000565 -0.000000727 -0.000000313 -0.000000839 0.000004361 -0.000002937 -0.000006161 -0.000000143 -0.000000890 0.000003306 -0.000000911 -0.000001249 -0.000000551 -0.000005767 0.000002262 0.000003624 0.000003932 -0.000000036 -0.000001051 -0.000001141 0.000000627 0.000004228 -0.000004054 0.000005524 -0.000001275 -0.000001591 -0.000000716 0.000006375 0.000002445 -0.000001007 0.000004238 0.000000252 0.000001273 -0.000003304 0.000000543 -0.000001718 0.000000381 0.000001044 0.000000101 -0.000000919 0.000000307 0.000000043 -0.000000905 0.000000580 0.000000598 -0.000000474 -0.000000611 -0.000001385 0.000001360 -0.000002477 -0.000000752 0.000000697 0.000001498 0.000000898 -0.000001666 -0.000000118 -0.000003957 0.000000192 -0.000001291 0.000004804 -0.000004076 0.000001347 -0.000000969 -0.000000512 0.000000785 -0.000000933 -0.000001216 0.000001697 -0.000000205 -0.000000624 -0.000000471 -0.000001207 -0.000001571 0.000000288 0.000000389 0.000000178 0.000000688 -0.000001665 -0.000000105 0.000000008 0.000001818 0.000000121 -0.000000805 0.000000227 0.000001021 0.000000254 -0.000000112 0.000000769 -0.000000079 0.000001190 0.000000347 0.000000100 0.000000845 0.000000349 0.000000185 0.000001033 -0.000000084 0.000000097 0.000001087 -0.000000147 0.000000018 0.000000632 -0.000000623 0.000000269 0.000000447 -0.000000298 0.000000157 -0.000000769 -0.000000705 -0.000001005 -0.000000079 -0.000000361 -0.000000832 -0.000000484 0.000000194 -0.000000183 0.000001122 0.000001439 0.000000691 -0.000000644 -0.000001085 0.000000272 -0.000000787 0.000000166 0.000000412 -0.000000542 -0.000000965 -0.000000338 -0.000000877 -0.000000031 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-BELVIS17 PAULAPLA Optimization difenoconazole_RR CONF74 gas EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] 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 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization difenoconazole_RR CONF74 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 35 16 16 16 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 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 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 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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/difenoconazole_RR/gas/CONF74/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 R44 R45 R46 R47 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7636 1.7583 1.4215 1.4434 1.4186 1.428 1.3755 1.3845 1.3593 1.4481 1.3526 1.3221 1.3205 1.3641 1.5473 1.5311 1.5235 1.5138 1.0964 1.0885 1.089 1.0896 1.0981 1.4027 1.3972 1.0914 1.0937 1.0925 1.3894 1.3907 1.082 1.3927 1.0815 1.3929 1.0818 1.0785 1.0793 1.3904 1.3938 1.3931 1.0828 1.3912 1.083 1.3913 1.0822 1.3931 1.0823 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 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 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 25 7.8554 -108.5498 128.6352 -26.054 -149.2335 89.7075 15.5597 134.7739 -104.2096 -31.1882 -151.8554 87.5423 156.8289 -25.7073 127.9051 -55.9889 -174.4125 -0.5339 91.7095 -147.0123 -28.1682 -80.959 40.3192 159.1633 0.5 -178.6953 173.9181 -5.2772 0.4155 -179.0647 -0.2264 178.9242 -0.1305 179.3403 46.7272 -73.7805 166.3865 -69.5778 169.9145 50.0815 169.0016 48.4939 -71.3391 51.7303 -129.1206 169.7497 -11.1012 -71.4249 107.7242 34.3305 150.7881 -84.0763 152.6298 -90.9125 34.2231 -80.7131 35.7445 160.8801 -61.5249 179.077 58.5464 -175.465 65.1369 -55.3938 58.3557 -61.0424 178.4269 0.2997 179.768 -178.866 0.6023 -179.9889 0.5434 -0.7807 179.7515 179.3757 -0.7264 -0.1223 179.7756 0.4687 -179.3486 179.928 0.1107 177.3426 -0.2161 -2.5568 179.8846 -177.3083 0.0493 2.5087 179.8663 176.3482 -3.4004 0.2185 -179.5301 -176.6171 3.4738 -0.63 179.461 0.3098 -179.9285 -179.9463 -0.1846 0.506 179.951 -179.5856 -0.1406 179.6303 -0.4316 -0.1325 179.8056 179.9597 0.0215 0.5122 -179.426 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00085 0.00159 0.00244 0.00327 0.00489 0.00748 0.00911 0.00965 0.01329 0.01365 0.01690 0.01743 0.01772 0.01825 0.01851 0.02124 0.02152 0.02276 0.02350 0.02489 0.02517 0.02617 0.02736 0.02753 0.02936 0.02954 0.03114 0.03503 0.03672 0.03844 0.04207 0.04261 0.04463 0.04531 0.04749 0.05050 0.05280 0.05785 0.05912 0.07219 0.07241 0.08307 0.09014 0.09492 0.09945 0.10492 0.10810 0.10835 0.11115 0.11253 0.11463 0.11573 0.11587 0.11621 0.11788 0.12214 0.12324 0.12536 0.14931 0.15136 0.15755 0.15944 0.16149 0.17222 0.17652 0.17817 0.18294 0.19351 0.19469 0.19859 0.20757 0.20897 0.21394 0.21947 0.22067 0.23302 0.24398 0.24556 0.24681 0.24976 0.25488 0.25916 0.28123 0.29033 0.29884 0.30265 0.30755 0.31053 0.31742 0.32700 0.33285 0.33485 0.33657 0.34076 0.34326 0.34412 0.34451 0.34883 0.35162 0.35842 0.35938 0.36108 0.36205 0.36252 0.36380 0.36516 0.36765 0.37032 0.37153 0.38140 0.38778 0.40823 0.41212 0.41230 0.42968 0.44424 0.45732 0.46354 0.46505 0.46761 0.48667 0.50860 0.51019 0.52083 0.52116 0.60038 Angle between quadratic step and forces= 71.28 degrees. 1 2 0.00007354 0.00000000 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 R44 R45 R46 R47 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 A74 A75 A76 A77 A78 A79 A80 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 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 3.33271 3.32265 2.68623 2.72759 2.68086 2.69857 2.59924 2.61639 2.56879 2.73653 2.55613 2.49840 2.49533 2.57776 2.92389 2.89342 2.87906 2.86073 2.07193 2.05700 2.05785 2.05909 2.07508 2.65064 2.64025 2.06251 2.06672 2.06454 2.62560 2.62803 2.04471 2.63181 2.04370 2.63215 2.04434 2.03811 2.03956 2.62745 2.63382 2.63254 2.04614 2.62907 2.04653 2.62926 2.04513 2.63256 2.04527 1.90000 1.88246 2.09396 2.13179 1.91111 2.23449 1.78823 1.79173 1.86421 1.94167 1.91524 1.86706 1.94275 1.93161 1.77070 1.90651 1.89969 2.02751 1.91665 1.93329 1.95122 1.89380 1.89186 1.91695 1.89834 1.91127 1.79259 1.88393 1.93200 1.98843 1.94005 1.92219 2.16344 2.07831 2.04135 1.92576 1.92251 1.92788 1.88847 1.89517 1.90329 2.13066 2.02752 2.12497 2.13774 2.05831 2.08711 2.08711 2.11047 2.08560 2.07572 2.10230 2.10516 2.02264 2.16029 2.09941 1.92597 2.13969 2.21742 2.00769 2.12370 2.15176 2.05463 2.11832 2.10820 2.08975 2.08069 2.11273 2.08774 2.09173 2.10371 2.08309 2.10381 2.09628 2.08452 2.10312 2.09550 2.08601 2.08417 2.11300 0.13710 -1.89455 2.24511 -0.45473 -2.60462 1.56569 0.27157 2.35225 -1.81880 -0.54434 -2.65038 1.52790 2.73718 -0.44868 2.23237 -0.97719 -3.04407 -0.00932 1.60063 -2.56585 -0.49163 -1.41300 0.70370 2.77792 0.00873 -3.11882 3.03544 -0.09211 0.00725 -3.12527 -0.00395 3.12282 -0.00228 3.13008 0.81554 -1.28771 2.90399 -1.21436 2.96557 0.87409 2.94963 0.84638 -1.24510 0.90286 -2.25358 2.96269 -0.19375 -1.24660 1.88014 0.59918 2.63175 -1.46741 2.66389 -1.58672 0.59731 -1.40871 0.62386 2.80789 -1.07381 3.12548 1.02183 -3.06244 1.13685 -0.96680 1.01850 -1.06539 3.11414 0.00523 3.13754 -3.12180 0.01051 -3.14140 0.00948 -0.01363 3.13726 3.13070 -0.01268 -0.00213 3.13768 0.00818 -3.13022 3.14034 0.00193 3.09521 -0.00377 -0.04462 3.13958 -3.09461 0.00086 0.04379 3.13926 3.07786 -0.05935 0.00381 -3.13339 -3.08255 0.06063 -0.01100 3.13218 0.00541 -3.14034 -3.14066 -0.00322 0.00883 3.14074 -3.13436 -0.00245 3.13514 -0.00753 -0.00231 3.13820 3.14089 0.00038 0.00894 -3.13157 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00003 0.00002 0.00002 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00000 0.00001 0.00001 0.00001 -0.00003 -0.00002 0.00009 0.00010 0.00002 -0.00002 -0.00010 -0.00008 -0.00009 -0.00005 -0.00003 -0.00004 0.00003 0.00002 -0.00001 -0.00003 0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00005 0.00003 0.00004 0.00005 0.00004 0.00004 0.00004 0.00003 0.00003 0.00005 0.00004 0.00003 0.00003 0.00004 0.00004 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 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 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 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 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0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00003 0.00002 0.00002 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00000 0.00001 0.00001 0.00001 -0.00003 -0.00002 0.00009 0.00010 0.00002 -0.00002 -0.00010 -0.00008 -0.00009 -0.00005 -0.00003 -0.00004 0.00003 0.00002 -0.00001 -0.00003 0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00005 0.00003 0.00004 0.00005 0.00004 0.00004 0.00004 0.00003 0.00003 0.00005 0.00004 0.00003 0.00003 0.00004 0.00004 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 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 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 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 3.33272 3.32266 2.68625 2.72757 2.68084 2.69858 2.59925 2.61638 2.56880 2.73652 2.55613 2.49839 2.49532 2.57777 2.92389 2.89342 2.87907 2.86073 2.07193 2.05700 2.05785 2.05909 2.07508 2.65064 2.64026 2.06251 2.06672 2.06455 2.62560 2.62803 2.04471 2.63181 2.04370 2.63215 2.04434 2.03811 2.03956 2.62745 2.63382 2.63255 2.04614 2.62907 2.04653 2.62926 2.04513 2.63256 2.04527 1.90000 1.88247 2.09394 2.13180 1.91111 2.23448 1.78823 1.79173 1.86420 1.94167 1.91523 1.86706 1.94275 1.93162 1.77070 1.90651 1.89970 2.02751 1.91664 1.93329 1.95123 1.89381 1.89185 1.91696 1.89833 1.91126 1.79259 1.88393 1.93199 1.98843 1.94004 1.92220 2.16344 2.07830 2.04136 1.92576 1.92251 1.92788 1.88848 1.89517 1.90329 2.13066 2.02752 2.12497 2.13773 2.05830 2.08711 2.08710 2.11048 2.08561 2.07572 2.10230 2.10516 2.02264 2.16027 2.09942 1.92597 2.13969 2.21743 2.00768 2.12371 2.15176 2.05463 2.11832 2.10820 2.08975 2.08069 2.11274 2.08774 2.09173 2.10371 2.08309 2.10381 2.09628 2.08452 2.10312 2.09550 2.08601 2.08417 2.11301 0.13713 -1.89453 2.24513 -0.45475 -2.60463 1.56567 0.27154 2.35223 -1.81880 -0.54432 -2.65037 1.52791 2.73716 -0.44870 2.23246 -0.97709 -3.04405 -0.00934 1.60053 -2.56593 -0.49171 -1.41305 0.70367 2.77789 0.00876 -3.11880 3.03543 -0.09213 0.00726 -3.12525 -0.00398 3.12281 -0.00227 3.13008 0.81559 -1.28768 2.90403 -1.21431 2.96560 0.87413 2.94968 0.84641 -1.24507 0.90291 -2.25354 2.96272 -0.19372 -1.24656 1.88018 0.59918 2.63175 -1.46740 2.66389 -1.58672 0.59732 -1.40872 0.62385 2.80789 -1.07382 3.12548 1.02182 -3.06245 1.13685 -0.96681 1.01851 -1.06538 3.11414 0.00522 3.13753 -3.12181 0.01050 -3.14139 0.00949 -0.01362 3.13726 3.13071 -0.01267 -0.00213 3.13768 0.00818 -3.13022 3.14034 0.00193 3.09521 -0.00377 -0.04462 3.13958 -3.09462 0.00086 0.04378 3.13926 3.07786 -0.05934 0.00381 -3.13340 -3.08256 0.06062 -0.01099 3.13219 0.00541 -3.14034 -3.14065 -0.00322 0.00883 3.14074 -3.13436 -0.00245 3.13514 -0.00753 -0.00231 3.13820 3.14089 0.00037 0.00894 -3.13158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000001 0.000326 0.000074 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.311692e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7636 1.7583 1.4215 1.4434 1.4186 1.428 1.3755 1.3845 1.3593 1.4481 1.3526 1.3221 1.3205 1.3641 1.5473 1.5311 1.5235 1.5138 1.0964 1.0885 1.089 1.0896 1.0981 1.4027 1.3972 1.0914 1.0937 1.0925 1.3894 1.3907 1.082 1.3927 1.0815 1.3929 1.0818 1.0785 1.0793 1.3904 1.3938 1.3931 1.0828 1.3912 1.083 1.3913 1.0822 1.3931 1.0823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 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 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 108.862 107.8569 119.9748 122.1427 109.4987 128.0268 102.458 102.6583 106.8112 111.2493 109.7354 106.9746 111.3112 110.673 101.4537 109.2349 108.8441 116.168 109.8159 110.7691 111.7969 108.507 108.3955 109.833 108.767 109.5076 102.7081 107.9413 110.6954 113.9285 111.1564 110.1334 123.9557 119.0781 116.961 110.3381 110.1516 110.4593 108.2016 108.5852 109.0504 122.0779 116.1685 121.7516 122.4833 117.9322 119.5824 119.5825 120.9212 119.4962 118.93 120.4528 120.6169 115.8887 123.7753 120.2874 110.3502 122.5953 127.0488 115.0319 121.6793 123.2866 117.7218 121.3708 120.7909 119.734 119.2147 121.0508 119.6189 119.8474 120.5336 119.3522 120.5394 120.108 119.4342 120.5 120.0635 119.5197 119.4141 121.0662 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 7.8554 -108.5498 128.6352 -26.054 -149.2335 89.7075 15.5597 134.7739 -104.2096 -31.1882 -151.8554 87.5423 156.8289 -25.7073 127.9051 -55.9889 -174.4125 -0.5339 91.7095 -147.0123 -28.1682 -80.959 40.3192 159.1633 0.5 -178.6953 173.9181 -5.2772 0.4155 -179.0647 -0.2264 178.9242 -0.1305 179.3403 46.7272 -73.7805 166.3865 -69.5778 169.9145 50.0815 169.0016 48.4939 -71.3391 51.7303 -129.1206 169.7497 -11.1012 -71.4249 107.7242 34.3305 150.7881 -84.0763 152.6298 -90.9125 34.2231 -80.7131 35.7445 160.8801 -61.5249 179.077 58.5464 -175.465 65.1369 -55.3938 58.3557 -61.0424 178.4269 0.2997 179.768 -178.866 0.6023 -179.9889 0.5434 -0.7807 179.7515 179.3757 -0.7264 -0.1223 179.7756 0.4687 -179.3486 179.928 0.1107 177.3426 -0.2161 -2.5568 179.8846 -177.3083 0.0493 2.5087 179.8663 176.3482 -3.4004 0.2185 -179.5301 -176.6171 3.4738 -0.63 179.461 0.3098 -179.9285 -179.9463 -0.1846 0.506 179.951 -179.5856 -0.1406 179.6303 -0.4316 -0.1325 179.8056 179.9597 0.0215 0.5122 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2673.6345141322 44 44 44 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 -0.0518423547 0.000000 10.634329 0.000000 3.037612 11.364665 0.000000 4.597537 10.364227 2.280278 0.000000 5.018768 5.905477 6.346221 6.352081 0.000000 4.326072 12.257605 2.807442 2.936221 7.850498 0.000000 5.642302 12.727386 3.753186 3.192603 8.765257 1.359348 0.000000 5.693241 14.428496 4.015486 4.623079 9.825337 2.194439 2.266019 0.000000 3.202348 10.337761 1.421490 1.418648 5.718269 2.480918 3.320696 4.328319 0.000000 4.455083 12.096138 1.443380 2.305993 7.380041 3.261727 3.757411 3.976407 2.330364 0.000000 3.437191 10.866637 2.451301 2.384996 6.444763 1.448108 2.457524 3.599140 1.547254 3.345952 0.000000 5.119252 11.135907 2.297356 1.428021 6.991869 3.700237 3.887015 4.846038 2.300919 1.523532 3.492685 0.000000 2.775821 9.019789 2.415552 2.436343 4.187460 3.812466 4.713102 5.749647 1.531130 3.490768 2.532008 3.264449 0.000000 4.956629 12.759290 2.411373 3.663959 7.835541 4.630458 5.174153 4.961643 3.595064 1.513833 4.716085 2.578193 4.419999 0.000000 1.763596 9.054348 3.004213 3.759859 3.627155 4.508157 5.627612 6.305016 2.590555 4.314129 3.249699 4.438994 1.402661 4.977933 0.000000 4.042519 7.869743 3.546807 2.738640 3.684995 4.789941 5.432626 6.808850 2.525028 4.294893 3.501506 3.576563 1.397162 5.191358 2.386744 0.000000 2.683652 8.028291 4.323179 4.864625 2.346119 5.838945 6.919478 7.682145 3.865760 5.556138 4.510717 5.526800 2.439065 6.080614 1.389405 2.768034 0.000000 4.542580 6.648002 4.724899 4.121855 2.441754 6.066502 6.764428 8.109357 3.827263 5.544050 4.703350 4.856157 2.443992 6.260505 2.781099 1.390691 2.415858 0.000000 3.994430 6.748037 5.030644 5.004892 1.375460 6.504323 7.408704 8.484760 4.345257 6.073696 5.109134 5.695115 2.815140 6.643367 2.404285 2.397538 1.392693 1.392874 0.000000 4.396312 13.350640 3.035037 3.918269 8.588830 1.352644 2.214711 1.320469 3.297622 3.419683 2.517934 4.326399 4.603949 4.495103 5.040236 5.760596 6.407600 6.999164 7.268158 0.000000 6.268997 14.015794 4.305520 4.193069 9.855395 2.090730 1.322094 1.364090 4.262173 4.101897 3.486117 4.551615 5.731785 5.310344 6.534827 6.571363 7.883814 7.918403 8.492248 2.096143 0.000000 6.267840 4.522962 7.366473 7.004017 1.384532 8.679664 9.463179 10.747284 6.573572 8.307418 7.248988 7.710849 5.078224 8.846086 4.769532 4.265599 3.595601 2.889810 2.389924 9.550310 10.634536 0.000000 7.357583 4.022153 8.318282 7.943910 2.375095 9.849807 10.604126 11.880708 7.621530 9.146491 8.443539 8.490112 6.141905 9.534389 5.869256 5.246277 4.680900 3.863243 3.482341 10.703069 11.762761 1.390387 0.000000 6.673672 4.021312 7.734686 7.105532 2.422516 8.610473 9.295531 10.759081 6.738216 8.695934 7.171140 8.013556 5.333472 9.437424 5.170315 4.457655 4.155966 3.219897 3.012376 9.593188 10.530951 1.393755 2.420689 0.000000 8.628263 2.727292 9.480094 8.871826 3.654068 10.850107 11.506800 12.936025 8.678111 10.251444 9.439251 9.465400 7.241442 10.703368 7.090628 6.212609 5.945801 4.853230 4.686842 11.789495 12.715726 2.407318 1.393082 2.794822 0.000000 8.049372 2.727297 8.966181 8.121707 3.683268 9.731904 10.305612 11.907376 7.906683 9.844721 8.313664 9.032701 6.563358 10.610942 6.519260 5.555267 5.538655 4.351673 4.344797 10.785543 11.578146 2.407234 2.793167 1.391242 2.424241 0.000000 8.918897 1.758273 9.757652 8.939177 4.147398 10.784455 11.358460 12.935916 8.791642 10.556704 9.368967 9.700368 7.410551 11.185234 7.355715 6.331940 6.290272 5.041558 5.020040 11.814513 12.618699 2.764694 2.403475 2.404399 1.391344 1.393091 0.000000 4.971982 12.912608 2.075521 2.724341 8.274881 2.808556 3.094676 3.048861 2.822459 1.096418 3.365369 2.157737 4.216256 2.161240 5.041033 5.074363 6.360340 6.390145 6.936974 2.779621 3.172114 9.187884 10.092978 9.473420 11.173915 10.610554 11.398162 0.000000 2.730560 10.876081 2.821220 3.325294 6.187623 2.069440 3.273813 3.962731 2.172948 3.994678 1.088517 4.354985 2.682137 5.193909 2.903060 3.817982 4.111877 4.815305 4.926678 2.724743 4.130841 7.086634 8.337729 7.021087 9.385827 8.232500 9.326900 4.068242 0.000000 4.223186 10.347978 3.360820 2.540261 6.450224 2.068368 2.573061 4.237555 2.159625 4.100170 1.088966 3.877680 2.848611 5.539993 3.714782 3.430853 4.793865 4.581092 5.152630 3.339436 3.809759 7.069071 8.291083 6.801615 9.162848 7.833266 8.947213 4.113766 1.778307 0.000000 6.144585 11.709292 3.244165 2.045765 7.927774 4.075489 3.895458 4.957991 3.193853 2.203422 4.127788 1.089623 4.245666 3.132761 5.480949 4.411737 6.560237 5.689079 6.643935 4.711108 4.449425 8.548733 9.293352 8.777171 10.184752 9.707844 10.363787 2.418809 5.097803 4.369776 0.000000 5.265157 10.576755 2.760325 2.086470 6.483416 4.651926 4.940549 5.871918 2.797679 2.175900 4.213746 1.098085 3.271855 2.699760 4.374696 3.327872 5.263316 4.423583 5.278738 5.263334 5.641228 7.172834 7.813635 7.614277 8.791130 8.606981 9.141126 3.059402 4.964252 4.566476 1.793531 0.000000 4.801909 13.451003 2.680543 4.401133 8.254682 4.746264 5.424886 4.761815 4.052662 2.152075 4.963156 3.505214 4.884076 1.091434 5.201686 5.849200 6.333007 6.882834 7.086892 4.308436 5.380008 9.365467 10.096170 9.979017 11.325035 11.215113 11.826462 2.490945 5.267217 5.909663 4.070443 3.725405 0.000000 6.042179 13.397187 3.362727 4.177204 8.711553 5.251350 5.556845 5.336605 4.409131 2.151402 5.492872 2.882649 5.313224 1.093662 5.992084 5.937190 7.072439 7.026875 7.529961 5.113063 5.569141 9.651893 10.272869 10.237764 11.390635 11.352479 11.878965 2.506304 6.085697 6.236007 3.072881 2.992305 1.770036 0.000000 4.798753 12.079726 2.659298 3.857320 7.128299 5.255692 5.898323 5.878443 3.724557 2.154406 5.053351 2.814286 4.172714 1.092510 4.624026 4.812897 5.547944 5.709793 6.028550 5.250921 6.199432 8.142688 8.728705 8.853053 9.915617 10.019535 10.494825 3.068486 5.454345 5.832492 3.531572 2.509320 1.773380 1.780354 0.000000 4.903572 8.075696 3.782966 2.305888 4.575187 4.763669 5.141874 6.744785 2.675595 4.207393 3.636610 3.159186 2.130516 5.209562 3.364301 1.082013 3.850033 2.142542 3.379152 5.847960 6.312993 4.946470 5.826149 5.010353 6.641421 5.930209 6.674327 4.909414 4.217906 3.394513 3.791235 2.951860 6.000511 5.794801 4.930112 0.000000 2.800628 8.333991 5.030469 5.846822 2.543492 6.533977 7.700766 8.260977 4.743559 6.321657 5.265389 6.457408 3.420009 6.718400 2.155065 3.849485 1.081480 3.391398 2.142981 6.956936 8.592935 3.868700 4.878162 4.510742 6.175693 5.888157 6.588621 7.103042 4.694356 5.618419 7.514541 6.196922 6.831647 7.748789 6.163303 4.931493 0.000000 5.624283 5.809372 5.623550 4.713309 2.717191 6.880006 7.439122 8.942885 4.676606 6.289124 5.546177 5.402632 3.418969 6.992434 3.862887 2.151597 3.399230 1.081817 2.155290 7.891755 8.635297 2.641280 3.399923 2.869200 4.170841 3.742842 4.301016 7.136020 5.752121 5.284500 6.111445 4.882393 7.705393 7.661003 6.408607 2.473164 4.287631 0.000000 3.715798 13.375343 2.944103 4.373856 8.302426 2.136498 3.239632 2.150101 3.457284 3.604382 2.836785 4.714460 4.544653 4.438772 4.687505 5.839147 6.021114 6.969711 7.038345 1.078519 3.154757 9.369388 10.514213 9.508869 11.671805 10.769386 11.774918 3.175011 2.678997 3.809782 5.274623 5.515352 4.054072 5.197173 5.096405 6.110867 6.431508 7.940736 0.000000 7.342723 14.750015 5.252104 4.922468 10.805199 3.131311 2.100365 2.154442 5.197189 4.851295 4.475263 5.177535 6.678757 5.989460 7.555927 7.417222 8.895234 8.779976 9.438382 3.137216 1.079288 11.529410 12.638051 11.384934 13.544614 12.375700 13.411169 3.860871 5.168198 4.664759 4.863132 6.274453 6.096690 6.078805 6.928356 7.047758 9.634631 9.430691 4.167529 0.000000 7.338453 4.887874 8.289409 8.119421 2.579028 10.085072 10.893264 12.025413 7.763180 9.076458 8.716999 8.504260 6.292223 9.293021 5.937686 5.498944 4.742215 4.174371 3.680908 10.844779 11.990590 2.138963 1.082771 3.393927 2.160815 3.875745 3.393644 10.076558 8.603734 8.687859 9.340211 7.744114 9.823790 10.017330 8.409058 6.122999 4.852278 3.836050 10.591185 12.883743 0.000000 6.084401 4.881094 7.231389 6.612898 2.665347 7.836009 8.530232 9.994768 6.161274 8.265536 6.401747 7.651370 4.826152 9.125348 4.660461 4.097246 3.791516 3.070857 2.866854 8.828894 9.766579 2.148911 3.397941 1.082975 3.877724 2.153905 3.391406 8.959097 6.196554 5.986746 8.418784 7.392638 9.619188 9.962123 8.644699 4.683684 4.187768 2.979448 8.761051 10.627153 4.279682 0.000000 9.504684 2.862830 10.287770 9.692025 4.527218 11.785827 12.430510 13.843902 9.549398 10.993261 10.391095 10.185566 8.124976 11.349481 7.980186 7.079260 6.828541 5.737068 5.587156 12.708467 13.626322 3.392305 2.155012 3.877020 1.082237 3.402018 2.148895 11.950015 10.363513 10.140025 10.880800 9.438581 11.989536 11.991231 10.507787 7.465476 7.021866 5.018453 12.582003 14.443936 2.501497 4.959936 0.000000 8.560546 2.861352 9.440839 8.453030 4.569685 9.911969 10.403573 12.104348 8.283247 10.318558 8.524674 9.469410 7.035410 11.198837 7.067838 6.039438 6.194625 4.977842 5.076412 11.021283 11.698807 3.392817 3.875425 2.152997 3.401490 1.082308 2.150056 11.008021 8.455089 7.930095 10.084858 9.138001 11.808901 11.931348 10.684676 6.322195 6.570821 4.384887 11.069386 12.454430 4.958031 2.490753 4.290262 0.000000 C19H17Cl2N3O3 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 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4002862 0.0611194 0.0593225 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= 712 RedAO= T EigKep= 1.29D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 6.17D-07 NBFU= 709 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= 713 713 713 713 713 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.94304735810 -2044.94304735794 0.000000000158 -2044.94304736 2 2.038242897895e+03 -1.015481013776e+04 3.398041520728e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773761602 LenY= 3773214742 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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. 13694 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 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= 720000000 NMat= 132 IRICut= 330 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 70.22% of shell-pairs survive, threshold= 0.20 IRatSp=70. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 6.34D-14 1.00D-09 XBig12= 3.60D+02 8.79D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 6.34D-14 1.00D-09 XBig12= 8.29D+01 1.29D+00. 132 vectors produced by pass 2 Test12= 6.34D-14 1.00D-09 XBig12= 8.02D-01 5.43D-02. 132 vectors produced by pass 3 Test12= 6.34D-14 1.00D-09 XBig12= 4.28D-03 3.56D-03. 132 vectors produced by pass 4 Test12= 6.34D-14 1.00D-09 XBig12= 1.27D-05 2.21D-04. 128 vectors produced by pass 5 Test12= 6.34D-14 1.00D-09 XBig12= 2.16D-08 9.93D-06. 59 vectors produced by pass 6 Test12= 6.34D-14 1.00D-09 XBig12= 3.31D-11 3.98D-07. 3 vectors produced by pass 7 Test12= 6.34D-14 1.00D-09 XBig12= 4.81D-14 2.08D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 850 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 281.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 395.750 18.196 241.275 12.544 3.592 207.382 498.791 34.607 414.184 27.348 15.026 327.983 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT140859.200S Mon Jul 12 19:43:16 2021 9.36103168e-01 -2.70551098e-01 8.62284343e-01 3.95749838e+02 1.81957543e+01 2.41275497e+02 1.25441170e+01 3.59190727e+00 2.07382354e+02 -0.0014 0.0012 0.0014 1.6296 2.1532 5.7751 10.0118 19.1447 28.5347 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.9562 19.1325 28.5322 33.9251 41.9891 49.9982 70.5542 84.2536 102.4441 113.3530 141.3679 155.5992 174.9003 185.7252 188.4740 225.6928 239.9688 259.3203 279.0943 287.1853 311.4362 339.0163 351.5801 388.3238 399.8074 410.2535 424.9210 426.5179 460.1010 468.7093 485.3201 517.3057 531.9053 590.6260 608.7536 623.8992 644.3187 652.4333 673.8635 681.5057 693.2794 703.6804 723.8108 737.9610 757.2452 813.0696 820.0370 825.6054 844.7325 858.5496 859.2564 871.2927 887.2316 894.5872 896.4128 920.7114 933.7074 958.7656 966.0360 973.3596 975.4341 984.8682 994.6730 1021.1584 1029.9252 1052.1195 1060.2133 1071.1602 1098.9617 1103.3793 1129.4653 1145.7524 1158.0911 1162.5388 1165.0335 1178.8142 1189.6754 1210.4776 1216.9403 1228.1358 1239.6473 1251.9573 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389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 12-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/gas/CONF74/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction difenoconazole_RR CONF74 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 35 16 16 16 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 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 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 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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2.480918 3.320696 4.328319 0.000000 4.455083 12.096138 1.443380 2.305993 7.380041 3.261727 3.757411 3.976407 2.330364 0.000000 3.437191 10.866637 2.451301 2.384996 6.444763 1.448108 2.457524 3.599140 1.547254 3.345952 0.000000 5.119252 11.135907 2.297356 1.428021 6.991869 3.700237 3.887015 4.846038 2.300919 1.523532 3.492685 0.000000 2.775821 9.019789 2.415552 2.436343 4.187460 3.812466 4.713102 5.749647 1.531130 3.490768 2.532008 3.264449 0.000000 4.956629 12.759290 2.411373 3.663959 7.835541 4.630458 5.174153 4.961643 3.595064 1.513833 4.716085 2.578193 4.419999 0.000000 1.763596 9.054348 3.004213 3.759859 3.627155 4.508157 5.627612 6.305016 2.590555 4.314129 3.249699 4.438994 1.402661 4.977933 0.000000 4.042519 7.869743 3.546807 2.738640 3.684995 4.789941 5.432626 6.808850 2.525028 4.294893 3.501506 3.576563 1.397162 5.191358 2.386744 0.000000 2.683652 8.028291 4.323179 4.864625 2.346119 5.838945 6.919478 7.682145 3.865760 5.556138 4.510717 5.526800 2.439065 6.080614 1.389405 2.768034 0.000000 4.542580 6.648002 4.724899 4.121855 2.441754 6.066502 6.764428 8.109357 3.827263 5.544050 4.703350 4.856157 2.443992 6.260505 2.781099 1.390691 2.415858 0.000000 3.994430 6.748037 5.030644 5.004892 1.375460 6.504323 7.408704 8.484760 4.345257 6.073696 5.109134 5.695115 2.815140 6.643367 2.404285 2.397538 1.392693 1.392874 0.000000 4.396312 13.350640 3.035037 3.918269 8.588830 1.352644 2.214711 1.320469 3.297622 3.419683 2.517934 4.326399 4.603949 4.495103 5.040236 5.760596 6.407600 6.999164 7.268158 0.000000 6.268997 14.015794 4.305520 4.193069 9.855395 2.090730 1.322094 1.364090 4.262173 4.101897 3.486117 4.551615 5.731785 5.310344 6.534827 6.571363 7.883814 7.918403 8.492248 2.096143 0.000000 6.267840 4.522962 7.366473 7.004017 1.384532 8.679664 9.463179 10.747284 6.573572 8.307418 7.248988 7.710849 5.078224 8.846086 4.769532 4.265599 3.595601 2.889810 2.389924 9.550310 10.634536 0.000000 7.357583 4.022153 8.318282 7.943910 2.375095 9.849807 10.604126 11.880708 7.621530 9.146491 8.443539 8.490112 6.141905 9.534389 5.869256 5.246277 4.680900 3.863243 3.482341 10.703069 11.762761 1.390387 0.000000 6.673672 4.021312 7.734686 7.105532 2.422516 8.610473 9.295531 10.759081 6.738216 8.695934 7.171140 8.013556 5.333472 9.437424 5.170315 4.457655 4.155966 3.219897 3.012376 9.593188 10.530951 1.393755 2.420689 0.000000 8.628263 2.727292 9.480094 8.871826 3.654068 10.850107 11.506800 12.936025 8.678111 10.251444 9.439251 9.465400 7.241442 10.703368 7.090628 6.212609 5.945801 4.853230 4.686842 11.789495 12.715726 2.407318 1.393082 2.794822 0.000000 8.049372 2.727297 8.966181 8.121707 3.683268 9.731904 10.305612 11.907376 7.906683 9.844721 8.313664 9.032701 6.563358 10.610942 6.519260 5.555267 5.538655 4.351673 4.344797 10.785543 11.578146 2.407234 2.793167 1.391242 2.424241 0.000000 8.918897 1.758273 9.757652 8.939177 4.147398 10.784455 11.358460 12.935916 8.791642 10.556704 9.368967 9.700368 7.410551 11.185234 7.355715 6.331940 6.290272 5.041558 5.020040 11.814513 12.618699 2.764694 2.403475 2.404399 1.391344 1.393091 0.000000 4.971982 12.912608 2.075521 2.724341 8.274881 2.808556 3.094676 3.048861 2.822459 1.096418 3.365369 2.157737 4.216256 2.161240 5.041033 5.074363 6.360340 6.390145 6.936974 2.779621 3.172114 9.187884 10.092978 9.473420 11.173915 10.610554 11.398162 0.000000 2.730560 10.876081 2.821220 3.325294 6.187623 2.069440 3.273813 3.962731 2.172948 3.994678 1.088517 4.354985 2.682137 5.193909 2.903060 3.817982 4.111877 4.815305 4.926678 2.724743 4.130841 7.086634 8.337729 7.021087 9.385827 8.232500 9.326900 4.068242 0.000000 4.223186 10.347978 3.360820 2.540261 6.450224 2.068368 2.573061 4.237555 2.159625 4.100170 1.088966 3.877680 2.848611 5.539993 3.714782 3.430853 4.793865 4.581092 5.152630 3.339436 3.809759 7.069071 8.291083 6.801615 9.162848 7.833266 8.947213 4.113766 1.778307 0.000000 6.144585 11.709292 3.244165 2.045765 7.927774 4.075489 3.895458 4.957991 3.193853 2.203422 4.127788 1.089623 4.245666 3.132761 5.480949 4.411737 6.560237 5.689079 6.643935 4.711108 4.449425 8.548733 9.293352 8.777171 10.184752 9.707844 10.363787 2.418809 5.097803 4.369776 0.000000 5.265157 10.576755 2.760325 2.086470 6.483416 4.651926 4.940549 5.871918 2.797679 2.175900 4.213746 1.098085 3.271855 2.699760 4.374696 3.327872 5.263316 4.423583 5.278738 5.263334 5.641228 7.172834 7.813635 7.614277 8.791130 8.606981 9.141126 3.059402 4.964252 4.566476 1.793531 0.000000 4.801909 13.451003 2.680543 4.401133 8.254682 4.746264 5.424886 4.761815 4.052662 2.152075 4.963156 3.505214 4.884076 1.091434 5.201686 5.849200 6.333007 6.882834 7.086892 4.308436 5.380008 9.365467 10.096170 9.979017 11.325035 11.215113 11.826462 2.490945 5.267217 5.909663 4.070443 3.725405 0.000000 6.042179 13.397187 3.362727 4.177204 8.711553 5.251350 5.556845 5.336605 4.409131 2.151402 5.492872 2.882649 5.313224 1.093662 5.992084 5.937190 7.072439 7.026875 7.529961 5.113063 5.569141 9.651893 10.272869 10.237764 11.390635 11.352479 11.878965 2.506304 6.085697 6.236007 3.072881 2.992305 1.770036 0.000000 4.798753 12.079726 2.659298 3.857320 7.128299 5.255692 5.898323 5.878443 3.724557 2.154406 5.053351 2.814286 4.172714 1.092510 4.624026 4.812897 5.547944 5.709793 6.028550 5.250921 6.199432 8.142688 8.728705 8.853053 9.915617 10.019535 10.494825 3.068486 5.454345 5.832492 3.531572 2.509320 1.773380 1.780354 0.000000 4.903572 8.075696 3.782966 2.305888 4.575187 4.763669 5.141874 6.744785 2.675595 4.207393 3.636610 3.159186 2.130516 5.209562 3.364301 1.082013 3.850033 2.142542 3.379152 5.847960 6.312993 4.946470 5.826149 5.010353 6.641421 5.930209 6.674327 4.909414 4.217906 3.394513 3.791235 2.951860 6.000511 5.794801 4.930112 0.000000 2.800628 8.333991 5.030469 5.846822 2.543492 6.533977 7.700766 8.260977 4.743559 6.321657 5.265389 6.457408 3.420009 6.718400 2.155065 3.849485 1.081480 3.391398 2.142981 6.956936 8.592935 3.868700 4.878162 4.510742 6.175693 5.888157 6.588621 7.103042 4.694356 5.618419 7.514541 6.196922 6.831647 7.748789 6.163303 4.931493 0.000000 5.624283 5.809372 5.623550 4.713309 2.717191 6.880006 7.439122 8.942885 4.676606 6.289124 5.546177 5.402632 3.418969 6.992434 3.862887 2.151597 3.399230 1.081817 2.155290 7.891755 8.635297 2.641280 3.399923 2.869200 4.170841 3.742842 4.301016 7.136020 5.752121 5.284500 6.111445 4.882393 7.705393 7.661003 6.408607 2.473164 4.287631 0.000000 3.715798 13.375343 2.944103 4.373856 8.302426 2.136498 3.239632 2.150101 3.457284 3.604382 2.836785 4.714460 4.544653 4.438772 4.687505 5.839147 6.021114 6.969711 7.038345 1.078519 3.154757 9.369388 10.514213 9.508869 11.671805 10.769386 11.774918 3.175011 2.678997 3.809782 5.274623 5.515352 4.054072 5.197173 5.096405 6.110867 6.431508 7.940736 0.000000 7.342723 14.750015 5.252104 4.922468 10.805199 3.131311 2.100365 2.154442 5.197189 4.851295 4.475263 5.177535 6.678757 5.989460 7.555927 7.417222 8.895234 8.779976 9.438382 3.137216 1.079288 11.529410 12.638051 11.384934 13.544614 12.375700 13.411169 3.860871 5.168198 4.664759 4.863132 6.274453 6.096690 6.078805 6.928356 7.047758 9.634631 9.430691 4.167529 0.000000 7.338453 4.887874 8.289409 8.119421 2.579028 10.085072 10.893264 12.025413 7.763180 9.076458 8.716999 8.504260 6.292223 9.293021 5.937686 5.498944 4.742215 4.174371 3.680908 10.844779 11.990590 2.138963 1.082771 3.393927 2.160815 3.875745 3.393644 10.076558 8.603734 8.687859 9.340211 7.744114 9.823790 10.017330 8.409058 6.122999 4.852278 3.836050 10.591185 12.883743 0.000000 6.084401 4.881094 7.231389 6.612898 2.665347 7.836009 8.530232 9.994768 6.161274 8.265536 6.401747 7.651370 4.826152 9.125348 4.660461 4.097246 3.791516 3.070857 2.866854 8.828894 9.766579 2.148911 3.397941 1.082975 3.877724 2.153905 3.391406 8.959097 6.196554 5.986746 8.418784 7.392638 9.619188 9.962123 8.644699 4.683684 4.187768 2.979448 8.761051 10.627153 4.279682 0.000000 9.504684 2.862830 10.287770 9.692025 4.527218 11.785827 12.430510 13.843902 9.549398 10.993261 10.391095 10.185566 8.124976 11.349481 7.980186 7.079260 6.828541 5.737068 5.587156 12.708467 13.626322 3.392305 2.155012 3.877020 1.082237 3.402018 2.148895 11.950015 10.363513 10.140025 10.880800 9.438581 11.989536 11.991231 10.507787 7.465476 7.021866 5.018453 12.582003 14.443936 2.501497 4.959936 0.000000 8.560546 2.861352 9.440839 8.453030 4.569685 9.911969 10.403573 12.104348 8.283247 10.318558 8.524674 9.469410 7.035410 11.198837 7.067838 6.039438 6.194625 4.977842 5.076412 11.021283 11.698807 3.392817 3.875425 2.152997 3.401490 1.082308 2.150056 11.008021 8.455089 7.930095 10.084858 9.138001 11.808901 11.931348 10.684676 6.322195 6.570821 4.384887 11.069386 12.454430 4.958031 2.490753 4.290262 0.000000 C19H17Cl2N3O3 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 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4002862 0.0611194 0.0593225 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= 712 RedAO= T EigKep= 1.29D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 6.17D-07 NBFU= 709 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= 713 713 713 713 713 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.94304735809 -2044.94304736 1 2.038242897924e+03 -1.015481013657e+04 3.398041519510e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773761602 LenY= 3773214742 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. PT868.500S Mon Jul 12 19:44:11 2021 GINC-BELVIS17 PAULAPLA 12-Jul-2021 0 Wavefunction difenoconazole_RR CONF74 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9430474 RMSD=3.425e-09 Dipole=-0.7095445,-0.855141,-0.6769792 Quadrupole=-11.7919784,3.7235527,8.0684257,-7.6776866,-9.1551572,3.3737951 PG=C01 [X(C19H17Cl2N3O3)] 0 1.705635545 -1.0725693921 2.6206108295 0 -7.9031675811 -0.1997574511 -1.8513078518 0 3.2874969157 -0.3801845001 0.121529621 0 2.3755437642 1.050582521 -1.4019250259 0 -2.8475531697 -1.9044447171 0.6803829942 0 3.7911279784 2.282103937 0.8565851728 0 4.2042585138 3.257435644 0.0046007297 0 5.9572465899 2.427605336 1.1764612211 0 2.2509255107 0.5730989044 -0.0718721841 0 4.1637177375 -0.3558728936 -1.0252010448 0 2.4284248587 1.7922066496 0.8642182844 0 3.2242003059 0.148844657 -2.1131883744 0 0.8897092193 -0.0898217665 0.1561325251 0 4.7482812185 -1.7363565365 -1.2355358314 0 0.5613795783 -0.8316092233 1.3004259894 0 -0.1063319598 0.0537423703 -0.8130691849 0 -0.6914097865 -1.4102495203 1.4621069737 0 -1.3671282555 -0.5175232178 -0.6786436097 0 -1.6546236468 -1.2533474087 0.4685298758 0 4.854238008 1.7986779326 1.5390379309 0 5.504416194 3.3088541746 0.2388650581 0 -3.9990744923 -1.4600571209 0.0531297694 0 -4.7463440519 -2.3897544487 -0.6613117212 0 -4.4432970265 -0.1468974835 0.1974595855 0 -5.9516891092 -2.0058533392 -1.2447849294 0 -5.6423621606 0.241974818 -0.39124671 0 -6.3873207502 -0.6915228169 -1.1084081124 0 4.9574236064 0.3797054682 -0.8488822301 0 2.166228772 1.5160910997 1.883964395 0 1.7734176883 2.5930791778 0.5244899981 0 3.7232906666 0.7098291998 -2.9027980476 0 2.6400975679 -0.674323938 -2.5456319684 0 5.3392939542 -2.0343019757 -0.3676879986 0 5.4027670641 -1.7388820213 -2.111742665 0 3.9521040106 -2.469788879 -1.3830358774 0 0.1287305389 0.626511365 -1.7004440066 0 -0.9289946592 -1.9826007547 2.3484288704 0 -2.110604054 -0.394053061 -1.4547403058 0 4.7682132419 1.0003744735 2.2591173565 0 6.1458023591 4.008104196 -0.2754655575 0 -4.3808447888 -3.4050239373 -0.750933381 0 -3.8533005199 0.5624280643 0.7645535987 0 -6.5443380312 -2.7190863964 -1.8027291383 0 -6.0011537003 1.257807406 -0.2875996801 Gaussian 16 12-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 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 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/gas/CONF74/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum difenoconazole_RR CONF74 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 35 16 16 16 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 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 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 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 739 A 712 A 712 1142 739 105 105 2673.6345141322 44 44 44 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 -0.0518423547 0.000000 10.634329 0.000000 3.037612 11.364665 0.000000 4.597537 10.364227 2.280278 0.000000 5.018768 5.905477 6.346221 6.352081 0.000000 4.326072 12.257605 2.807442 2.936221 7.850498 0.000000 5.642302 12.727386 3.753186 3.192603 8.765257 1.359348 0.000000 5.693241 14.428496 4.015486 4.623079 9.825337 2.194439 2.266019 0.000000 3.202348 10.337761 1.421490 1.418648 5.718269 2.480918 3.320696 4.328319 0.000000 4.455083 12.096138 1.443380 2.305993 7.380041 3.261727 3.757411 3.976407 2.330364 0.000000 3.437191 10.866637 2.451301 2.384996 6.444763 1.448108 2.457524 3.599140 1.547254 3.345952 0.000000 5.119252 11.135907 2.297356 1.428021 6.991869 3.700237 3.887015 4.846038 2.300919 1.523532 3.492685 0.000000 2.775821 9.019789 2.415552 2.436343 4.187460 3.812466 4.713102 5.749647 1.531130 3.490768 2.532008 3.264449 0.000000 4.956629 12.759290 2.411373 3.663959 7.835541 4.630458 5.174153 4.961643 3.595064 1.513833 4.716085 2.578193 4.419999 0.000000 1.763596 9.054348 3.004213 3.759859 3.627155 4.508157 5.627612 6.305016 2.590555 4.314129 3.249699 4.438994 1.402661 4.977933 0.000000 4.042519 7.869743 3.546807 2.738640 3.684995 4.789941 5.432626 6.808850 2.525028 4.294893 3.501506 3.576563 1.397162 5.191358 2.386744 0.000000 2.683652 8.028291 4.323179 4.864625 2.346119 5.838945 6.919478 7.682145 3.865760 5.556138 4.510717 5.526800 2.439065 6.080614 1.389405 2.768034 0.000000 4.542580 6.648002 4.724899 4.121855 2.441754 6.066502 6.764428 8.109357 3.827263 5.544050 4.703350 4.856157 2.443992 6.260505 2.781099 1.390691 2.415858 0.000000 3.994430 6.748037 5.030644 5.004892 1.375460 6.504323 7.408704 8.484760 4.345257 6.073696 5.109134 5.695115 2.815140 6.643367 2.404285 2.397538 1.392693 1.392874 0.000000 4.396312 13.350640 3.035037 3.918269 8.588830 1.352644 2.214711 1.320469 3.297622 3.419683 2.517934 4.326399 4.603949 4.495103 5.040236 5.760596 6.407600 6.999164 7.268158 0.000000 6.268997 14.015794 4.305520 4.193069 9.855395 2.090730 1.322094 1.364090 4.262173 4.101897 3.486117 4.551615 5.731785 5.310344 6.534827 6.571363 7.883814 7.918403 8.492248 2.096143 0.000000 6.267840 4.522962 7.366473 7.004017 1.384532 8.679664 9.463179 10.747284 6.573572 8.307418 7.248988 7.710849 5.078224 8.846086 4.769532 4.265599 3.595601 2.889810 2.389924 9.550310 10.634536 0.000000 7.357583 4.022153 8.318282 7.943910 2.375095 9.849807 10.604126 11.880708 7.621530 9.146491 8.443539 8.490112 6.141905 9.534389 5.869256 5.246277 4.680900 3.863243 3.482341 10.703069 11.762761 1.390387 0.000000 6.673672 4.021312 7.734686 7.105532 2.422516 8.610473 9.295531 10.759081 6.738216 8.695934 7.171140 8.013556 5.333472 9.437424 5.170315 4.457655 4.155966 3.219897 3.012376 9.593188 10.530951 1.393755 2.420689 0.000000 8.628263 2.727292 9.480094 8.871826 3.654068 10.850107 11.506800 12.936025 8.678111 10.251444 9.439251 9.465400 7.241442 10.703368 7.090628 6.212609 5.945801 4.853230 4.686842 11.789495 12.715726 2.407318 1.393082 2.794822 0.000000 8.049372 2.727297 8.966181 8.121707 3.683268 9.731904 10.305612 11.907376 7.906683 9.844721 8.313664 9.032701 6.563358 10.610942 6.519260 5.555267 5.538655 4.351673 4.344797 10.785543 11.578146 2.407234 2.793167 1.391242 2.424241 0.000000 8.918897 1.758273 9.757652 8.939177 4.147398 10.784455 11.358460 12.935916 8.791642 10.556704 9.368967 9.700368 7.410551 11.185234 7.355715 6.331940 6.290272 5.041558 5.020040 11.814513 12.618699 2.764694 2.403475 2.404399 1.391344 1.393091 0.000000 4.971982 12.912608 2.075521 2.724341 8.274881 2.808556 3.094676 3.048861 2.822459 1.096418 3.365369 2.157737 4.216256 2.161240 5.041033 5.074363 6.360340 6.390145 6.936974 2.779621 3.172114 9.187884 10.092978 9.473420 11.173915 10.610554 11.398162 0.000000 2.730560 10.876081 2.821220 3.325294 6.187623 2.069440 3.273813 3.962731 2.172948 3.994678 1.088517 4.354985 2.682137 5.193909 2.903060 3.817982 4.111877 4.815305 4.926678 2.724743 4.130841 7.086634 8.337729 7.021087 9.385827 8.232500 9.326900 4.068242 0.000000 4.223186 10.347978 3.360820 2.540261 6.450224 2.068368 2.573061 4.237555 2.159625 4.100170 1.088966 3.877680 2.848611 5.539993 3.714782 3.430853 4.793865 4.581092 5.152630 3.339436 3.809759 7.069071 8.291083 6.801615 9.162848 7.833266 8.947213 4.113766 1.778307 0.000000 6.144585 11.709292 3.244165 2.045765 7.927774 4.075489 3.895458 4.957991 3.193853 2.203422 4.127788 1.089623 4.245666 3.132761 5.480949 4.411737 6.560237 5.689079 6.643935 4.711108 4.449425 8.548733 9.293352 8.777171 10.184752 9.707844 10.363787 2.418809 5.097803 4.369776 0.000000 5.265157 10.576755 2.760325 2.086470 6.483416 4.651926 4.940549 5.871918 2.797679 2.175900 4.213746 1.098085 3.271855 2.699760 4.374696 3.327872 5.263316 4.423583 5.278738 5.263334 5.641228 7.172834 7.813635 7.614277 8.791130 8.606981 9.141126 3.059402 4.964252 4.566476 1.793531 0.000000 4.801909 13.451003 2.680543 4.401133 8.254682 4.746264 5.424886 4.761815 4.052662 2.152075 4.963156 3.505214 4.884076 1.091434 5.201686 5.849200 6.333007 6.882834 7.086892 4.308436 5.380008 9.365467 10.096170 9.979017 11.325035 11.215113 11.826462 2.490945 5.267217 5.909663 4.070443 3.725405 0.000000 6.042179 13.397187 3.362727 4.177204 8.711553 5.251350 5.556845 5.336605 4.409131 2.151402 5.492872 2.882649 5.313224 1.093662 5.992084 5.937190 7.072439 7.026875 7.529961 5.113063 5.569141 9.651893 10.272869 10.237764 11.390635 11.352479 11.878965 2.506304 6.085697 6.236007 3.072881 2.992305 1.770036 0.000000 4.798753 12.079726 2.659298 3.857320 7.128299 5.255692 5.898323 5.878443 3.724557 2.154406 5.053351 2.814286 4.172714 1.092510 4.624026 4.812897 5.547944 5.709793 6.028550 5.250921 6.199432 8.142688 8.728705 8.853053 9.915617 10.019535 10.494825 3.068486 5.454345 5.832492 3.531572 2.509320 1.773380 1.780354 0.000000 4.903572 8.075696 3.782966 2.305888 4.575187 4.763669 5.141874 6.744785 2.675595 4.207393 3.636610 3.159186 2.130516 5.209562 3.364301 1.082013 3.850033 2.142542 3.379152 5.847960 6.312993 4.946470 5.826149 5.010353 6.641421 5.930209 6.674327 4.909414 4.217906 3.394513 3.791235 2.951860 6.000511 5.794801 4.930112 0.000000 2.800628 8.333991 5.030469 5.846822 2.543492 6.533977 7.700766 8.260977 4.743559 6.321657 5.265389 6.457408 3.420009 6.718400 2.155065 3.849485 1.081480 3.391398 2.142981 6.956936 8.592935 3.868700 4.878162 4.510742 6.175693 5.888157 6.588621 7.103042 4.694356 5.618419 7.514541 6.196922 6.831647 7.748789 6.163303 4.931493 0.000000 5.624283 5.809372 5.623550 4.713309 2.717191 6.880006 7.439122 8.942885 4.676606 6.289124 5.546177 5.402632 3.418969 6.992434 3.862887 2.151597 3.399230 1.081817 2.155290 7.891755 8.635297 2.641280 3.399923 2.869200 4.170841 3.742842 4.301016 7.136020 5.752121 5.284500 6.111445 4.882393 7.705393 7.661003 6.408607 2.473164 4.287631 0.000000 3.715798 13.375343 2.944103 4.373856 8.302426 2.136498 3.239632 2.150101 3.457284 3.604382 2.836785 4.714460 4.544653 4.438772 4.687505 5.839147 6.021114 6.969711 7.038345 1.078519 3.154757 9.369388 10.514213 9.508869 11.671805 10.769386 11.774918 3.175011 2.678997 3.809782 5.274623 5.515352 4.054072 5.197173 5.096405 6.110867 6.431508 7.940736 0.000000 7.342723 14.750015 5.252104 4.922468 10.805199 3.131311 2.100365 2.154442 5.197189 4.851295 4.475263 5.177535 6.678757 5.989460 7.555927 7.417222 8.895234 8.779976 9.438382 3.137216 1.079288 11.529410 12.638051 11.384934 13.544614 12.375700 13.411169 3.860871 5.168198 4.664759 4.863132 6.274453 6.096690 6.078805 6.928356 7.047758 9.634631 9.430691 4.167529 0.000000 7.338453 4.887874 8.289409 8.119421 2.579028 10.085072 10.893264 12.025413 7.763180 9.076458 8.716999 8.504260 6.292223 9.293021 5.937686 5.498944 4.742215 4.174371 3.680908 10.844779 11.990590 2.138963 1.082771 3.393927 2.160815 3.875745 3.393644 10.076558 8.603734 8.687859 9.340211 7.744114 9.823790 10.017330 8.409058 6.122999 4.852278 3.836050 10.591185 12.883743 0.000000 6.084401 4.881094 7.231389 6.612898 2.665347 7.836009 8.530232 9.994768 6.161274 8.265536 6.401747 7.651370 4.826152 9.125348 4.660461 4.097246 3.791516 3.070857 2.866854 8.828894 9.766579 2.148911 3.397941 1.082975 3.877724 2.153905 3.391406 8.959097 6.196554 5.986746 8.418784 7.392638 9.619188 9.962123 8.644699 4.683684 4.187768 2.979448 8.761051 10.627153 4.279682 0.000000 9.504684 2.862830 10.287770 9.692025 4.527218 11.785827 12.430510 13.843902 9.549398 10.993261 10.391095 10.185566 8.124976 11.349481 7.980186 7.079260 6.828541 5.737068 5.587156 12.708467 13.626322 3.392305 2.155012 3.877020 1.082237 3.402018 2.148895 11.950015 10.363513 10.140025 10.880800 9.438581 11.989536 11.991231 10.507787 7.465476 7.021866 5.018453 12.582003 14.443936 2.501497 4.959936 0.000000 8.560546 2.861352 9.440839 8.453030 4.569685 9.911969 10.403573 12.104348 8.283247 10.318558 8.524674 9.469410 7.035410 11.198837 7.067838 6.039438 6.194625 4.977842 5.076412 11.021283 11.698807 3.392817 3.875425 2.152997 3.401490 1.082308 2.150056 11.008021 8.455089 7.930095 10.084858 9.138001 11.808901 11.931348 10.684676 6.322195 6.570821 4.384887 11.069386 12.454430 4.958031 2.490753 4.290262 0.000000 C19H17Cl2N3O3 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 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4002862 0.0611194 0.0593225 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= 712 RedAO= T EigKep= 1.29D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 6.17D-07 NBFU= 709 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= 713 713 713 713 713 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.94304735809 -2044.94304736 1 2.038242897924e+03 -1.015481013657e+04 3.398041519510e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773761602 LenY= 3773214742 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.5986 269.61 0.0196 0.000 99 107 0.10362 102 107 0.10548 105 106 0.66904 -2044.77405312 2 Singlet-A 4.9077 252.63 0.2991 0.000 104 106 -0.12515 105 107 0.65708 105 108 0.11686 3 Singlet-A 4.9520 250.37 0.0509 0.000 99 107 0.15280 102 106 0.12234 102 107 -0.14698 102 109 -0.12903 104 106 -0.14579 105 107 -0.17907 105 108 0.56488 4 Singlet-A 5.2339 236.89 0.0359 0.000 99 107 -0.10506 102 106 -0.24359 103 106 -0.15054 104 106 0.51761 105 108 0.30372 105 109 0.14113 5 Singlet-A 5.3451 231.96 0.0065 0.000 102 107 0.11564 103 107 0.11888 104 106 -0.17628 104 107 -0.26565 105 109 0.58006 6 Singlet-A 5.4814 226.19 0.0899 0.000 102 106 0.31150 102 107 -0.19109 102 108 -0.16889 103 106 0.19939 103 107 0.12444 103 108 -0.21767 104 106 0.23029 104 107 -0.20751 104 108 0.24276 105 106 0.13377 105 108 -0.12883 7 Singlet-A 5.5033 225.29 0.0152 0.000 99 107 -0.13148 102 106 -0.20365 102 107 -0.19481 103 106 -0.34503 103 107 0.10641 104 106 -0.19600 104 108 0.41342 8 Singlet-A 5.5442 223.63 0.0849 0.000 101 106 -0.10124 102 106 -0.37146 102 107 -0.16909 102 108 -0.13721 103 106 0.44962 104 107 0.24345 9 Singlet-A 5.6315 220.16 0.0338 0.000 100 107 -0.10175 101 107 -0.12946 102 106 0.20477 102 107 0.12211 103 107 0.32544 103 109 0.17238 104 107 0.43987 105 109 0.13361 10 Singlet-A 5.6704 218.65 0.0016 0.000 103 107 0.10719 105 110 -0.28884 105 111 0.58677 PT56849.400S Mon Jul 12 20:43:27 2021 GINC-BELVIS17 PAULAPLA 12-Jul-2021 0 Electronic spectrum difenoconazole_RR CONF74 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9430474 RMSD=4.633e-09 PG=C01 [X(C19H17Cl2N3O3)] 0 1.705635545 -1.0725693921 2.6206108295 0 -7.9031675811 -0.1997574511 -1.8513078518 0 3.2874969157 -0.3801845001 0.121529621 0 2.3755437642 1.050582521 -1.4019250259 0 -2.8475531697 -1.9044447171 0.6803829942 0 3.7911279784 2.282103937 0.8565851728 0 4.2042585138 3.257435644 0.0046007297 0 5.9572465899 2.427605336 1.1764612211 0 2.2509255107 0.5730989044 -0.0718721841 0 4.1637177375 -0.3558728936 -1.0252010448 0 2.4284248587 1.7922066496 0.8642182844 0 3.2242003059 0.148844657 -2.1131883744 0 0.8897092193 -0.0898217665 0.1561325251 0 4.7482812185 -1.7363565365 -1.2355358314 0 0.5613795783 -0.8316092233 1.3004259894 0 -0.1063319598 0.0537423703 -0.8130691849 0 -0.6914097865 -1.4102495203 1.4621069737 0 -1.3671282555 -0.5175232178 -0.6786436097 0 -1.6546236468 -1.2533474087 0.4685298758 0 4.854238008 1.7986779326 1.5390379309 0 5.504416194 3.3088541746 0.2388650581 0 -3.9990744923 -1.4600571209 0.0531297694 0 -4.7463440519 -2.3897544487 -0.6613117212 0 -4.4432970265 -0.1468974835 0.1974595855 0 -5.9516891092 -2.0058533392 -1.2447849294 0 -5.6423621606 0.241974818 -0.39124671 0 -6.3873207502 -0.6915228169 -1.1084081124 0 4.9574236064 0.3797054682 -0.8488822301 0 2.166228772 1.5160910997 1.883964395 0 1.7734176883 2.5930791778 0.5244899981 0 3.7232906666 0.7098291998 -2.9027980476 0 2.6400975679 -0.674323938 -2.5456319684 0 5.3392939542 -2.0343019757 -0.3676879986 0 5.4027670641 -1.7388820213 -2.111742665 0 3.9521040106 -2.469788879 -1.3830358774 0 0.1287305389 0.626511365 -1.7004440066 0 -0.9289946592 -1.9826007547 2.3484288704 0 -2.110604054 -0.394053061 -1.4547403058 0 4.7682132419 1.0003744735 2.2591173565 0 6.1458023591 4.008104196 -0.2754655575 0 -4.3808447888 -3.4050239373 -0.750933381 0 -3.8533005199 0.5624280643 0.7645535987 0 -6.5443380312 -2.7190863964 -1.8027291383 0 -6.0011537003 1.257807406 -0.2875996801 Gaussian 16 12-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 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 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/gas/CONF74/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point difenoconazole_RR CONF74 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 35 16 16 16 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 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 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 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1384 A 1222 A 1222 1787 1384 105 105 2673.6345141322 44 44 44 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 -0.0518423547 0.000000 10.634329 0.000000 3.037612 11.364665 0.000000 4.597537 10.364227 2.280278 0.000000 5.018768 5.905477 6.346221 6.352081 0.000000 4.326072 12.257605 2.807442 2.936221 7.850498 0.000000 5.642302 12.727386 3.753186 3.192603 8.765257 1.359348 0.000000 5.693241 14.428496 4.015486 4.623079 9.825337 2.194439 2.266019 0.000000 3.202348 10.337761 1.421490 1.418648 5.718269 2.480918 3.320696 4.328319 0.000000 4.455083 12.096138 1.443380 2.305993 7.380041 3.261727 3.757411 3.976407 2.330364 0.000000 3.437191 10.866637 2.451301 2.384996 6.444763 1.448108 2.457524 3.599140 1.547254 3.345952 0.000000 5.119252 11.135907 2.297356 1.428021 6.991869 3.700237 3.887015 4.846038 2.300919 1.523532 3.492685 0.000000 2.775821 9.019789 2.415552 2.436343 4.187460 3.812466 4.713102 5.749647 1.531130 3.490768 2.532008 3.264449 0.000000 4.956629 12.759290 2.411373 3.663959 7.835541 4.630458 5.174153 4.961643 3.595064 1.513833 4.716085 2.578193 4.419999 0.000000 1.763596 9.054348 3.004213 3.759859 3.627155 4.508157 5.627612 6.305016 2.590555 4.314129 3.249699 4.438994 1.402661 4.977933 0.000000 4.042519 7.869743 3.546807 2.738640 3.684995 4.789941 5.432626 6.808850 2.525028 4.294893 3.501506 3.576563 1.397162 5.191358 2.386744 0.000000 2.683652 8.028291 4.323179 4.864625 2.346119 5.838945 6.919478 7.682145 3.865760 5.556138 4.510717 5.526800 2.439065 6.080614 1.389405 2.768034 0.000000 4.542580 6.648002 4.724899 4.121855 2.441754 6.066502 6.764428 8.109357 3.827263 5.544050 4.703350 4.856157 2.443992 6.260505 2.781099 1.390691 2.415858 0.000000 3.994430 6.748037 5.030644 5.004892 1.375460 6.504323 7.408704 8.484760 4.345257 6.073696 5.109134 5.695115 2.815140 6.643367 2.404285 2.397538 1.392693 1.392874 0.000000 4.396312 13.350640 3.035037 3.918269 8.588830 1.352644 2.214711 1.320469 3.297622 3.419683 2.517934 4.326399 4.603949 4.495103 5.040236 5.760596 6.407600 6.999164 7.268158 0.000000 6.268997 14.015794 4.305520 4.193069 9.855395 2.090730 1.322094 1.364090 4.262173 4.101897 3.486117 4.551615 5.731785 5.310344 6.534827 6.571363 7.883814 7.918403 8.492248 2.096143 0.000000 6.267840 4.522962 7.366473 7.004017 1.384532 8.679664 9.463179 10.747284 6.573572 8.307418 7.248988 7.710849 5.078224 8.846086 4.769532 4.265599 3.595601 2.889810 2.389924 9.550310 10.634536 0.000000 7.357583 4.022153 8.318282 7.943910 2.375095 9.849807 10.604126 11.880708 7.621530 9.146491 8.443539 8.490112 6.141905 9.534389 5.869256 5.246277 4.680900 3.863243 3.482341 10.703069 11.762761 1.390387 0.000000 6.673672 4.021312 7.734686 7.105532 2.422516 8.610473 9.295531 10.759081 6.738216 8.695934 7.171140 8.013556 5.333472 9.437424 5.170315 4.457655 4.155966 3.219897 3.012376 9.593188 10.530951 1.393755 2.420689 0.000000 8.628263 2.727292 9.480094 8.871826 3.654068 10.850107 11.506800 12.936025 8.678111 10.251444 9.439251 9.465400 7.241442 10.703368 7.090628 6.212609 5.945801 4.853230 4.686842 11.789495 12.715726 2.407318 1.393082 2.794822 0.000000 8.049372 2.727297 8.966181 8.121707 3.683268 9.731904 10.305612 11.907376 7.906683 9.844721 8.313664 9.032701 6.563358 10.610942 6.519260 5.555267 5.538655 4.351673 4.344797 10.785543 11.578146 2.407234 2.793167 1.391242 2.424241 0.000000 8.918897 1.758273 9.757652 8.939177 4.147398 10.784455 11.358460 12.935916 8.791642 10.556704 9.368967 9.700368 7.410551 11.185234 7.355715 6.331940 6.290272 5.041558 5.020040 11.814513 12.618699 2.764694 2.403475 2.404399 1.391344 1.393091 0.000000 4.971982 12.912608 2.075521 2.724341 8.274881 2.808556 3.094676 3.048861 2.822459 1.096418 3.365369 2.157737 4.216256 2.161240 5.041033 5.074363 6.360340 6.390145 6.936974 2.779621 3.172114 9.187884 10.092978 9.473420 11.173915 10.610554 11.398162 0.000000 2.730560 10.876081 2.821220 3.325294 6.187623 2.069440 3.273813 3.962731 2.172948 3.994678 1.088517 4.354985 2.682137 5.193909 2.903060 3.817982 4.111877 4.815305 4.926678 2.724743 4.130841 7.086634 8.337729 7.021087 9.385827 8.232500 9.326900 4.068242 0.000000 4.223186 10.347978 3.360820 2.540261 6.450224 2.068368 2.573061 4.237555 2.159625 4.100170 1.088966 3.877680 2.848611 5.539993 3.714782 3.430853 4.793865 4.581092 5.152630 3.339436 3.809759 7.069071 8.291083 6.801615 9.162848 7.833266 8.947213 4.113766 1.778307 0.000000 6.144585 11.709292 3.244165 2.045765 7.927774 4.075489 3.895458 4.957991 3.193853 2.203422 4.127788 1.089623 4.245666 3.132761 5.480949 4.411737 6.560237 5.689079 6.643935 4.711108 4.449425 8.548733 9.293352 8.777171 10.184752 9.707844 10.363787 2.418809 5.097803 4.369776 0.000000 5.265157 10.576755 2.760325 2.086470 6.483416 4.651926 4.940549 5.871918 2.797679 2.175900 4.213746 1.098085 3.271855 2.699760 4.374696 3.327872 5.263316 4.423583 5.278738 5.263334 5.641228 7.172834 7.813635 7.614277 8.791130 8.606981 9.141126 3.059402 4.964252 4.566476 1.793531 0.000000 4.801909 13.451003 2.680543 4.401133 8.254682 4.746264 5.424886 4.761815 4.052662 2.152075 4.963156 3.505214 4.884076 1.091434 5.201686 5.849200 6.333007 6.882834 7.086892 4.308436 5.380008 9.365467 10.096170 9.979017 11.325035 11.215113 11.826462 2.490945 5.267217 5.909663 4.070443 3.725405 0.000000 6.042179 13.397187 3.362727 4.177204 8.711553 5.251350 5.556845 5.336605 4.409131 2.151402 5.492872 2.882649 5.313224 1.093662 5.992084 5.937190 7.072439 7.026875 7.529961 5.113063 5.569141 9.651893 10.272869 10.237764 11.390635 11.352479 11.878965 2.506304 6.085697 6.236007 3.072881 2.992305 1.770036 0.000000 4.798753 12.079726 2.659298 3.857320 7.128299 5.255692 5.898323 5.878443 3.724557 2.154406 5.053351 2.814286 4.172714 1.092510 4.624026 4.812897 5.547944 5.709793 6.028550 5.250921 6.199432 8.142688 8.728705 8.853053 9.915617 10.019535 10.494825 3.068486 5.454345 5.832492 3.531572 2.509320 1.773380 1.780354 0.000000 4.903572 8.075696 3.782966 2.305888 4.575187 4.763669 5.141874 6.744785 2.675595 4.207393 3.636610 3.159186 2.130516 5.209562 3.364301 1.082013 3.850033 2.142542 3.379152 5.847960 6.312993 4.946470 5.826149 5.010353 6.641421 5.930209 6.674327 4.909414 4.217906 3.394513 3.791235 2.951860 6.000511 5.794801 4.930112 0.000000 2.800628 8.333991 5.030469 5.846822 2.543492 6.533977 7.700766 8.260977 4.743559 6.321657 5.265389 6.457408 3.420009 6.718400 2.155065 3.849485 1.081480 3.391398 2.142981 6.956936 8.592935 3.868700 4.878162 4.510742 6.175693 5.888157 6.588621 7.103042 4.694356 5.618419 7.514541 6.196922 6.831647 7.748789 6.163303 4.931493 0.000000 5.624283 5.809372 5.623550 4.713309 2.717191 6.880006 7.439122 8.942885 4.676606 6.289124 5.546177 5.402632 3.418969 6.992434 3.862887 2.151597 3.399230 1.081817 2.155290 7.891755 8.635297 2.641280 3.399923 2.869200 4.170841 3.742842 4.301016 7.136020 5.752121 5.284500 6.111445 4.882393 7.705393 7.661003 6.408607 2.473164 4.287631 0.000000 3.715798 13.375343 2.944103 4.373856 8.302426 2.136498 3.239632 2.150101 3.457284 3.604382 2.836785 4.714460 4.544653 4.438772 4.687505 5.839147 6.021114 6.969711 7.038345 1.078519 3.154757 9.369388 10.514213 9.508869 11.671805 10.769386 11.774918 3.175011 2.678997 3.809782 5.274623 5.515352 4.054072 5.197173 5.096405 6.110867 6.431508 7.940736 0.000000 7.342723 14.750015 5.252104 4.922468 10.805199 3.131311 2.100365 2.154442 5.197189 4.851295 4.475263 5.177535 6.678757 5.989460 7.555927 7.417222 8.895234 8.779976 9.438382 3.137216 1.079288 11.529410 12.638051 11.384934 13.544614 12.375700 13.411169 3.860871 5.168198 4.664759 4.863132 6.274453 6.096690 6.078805 6.928356 7.047758 9.634631 9.430691 4.167529 0.000000 7.338453 4.887874 8.289409 8.119421 2.579028 10.085072 10.893264 12.025413 7.763180 9.076458 8.716999 8.504260 6.292223 9.293021 5.937686 5.498944 4.742215 4.174371 3.680908 10.844779 11.990590 2.138963 1.082771 3.393927 2.160815 3.875745 3.393644 10.076558 8.603734 8.687859 9.340211 7.744114 9.823790 10.017330 8.409058 6.122999 4.852278 3.836050 10.591185 12.883743 0.000000 6.084401 4.881094 7.231389 6.612898 2.665347 7.836009 8.530232 9.994768 6.161274 8.265536 6.401747 7.651370 4.826152 9.125348 4.660461 4.097246 3.791516 3.070857 2.866854 8.828894 9.766579 2.148911 3.397941 1.082975 3.877724 2.153905 3.391406 8.959097 6.196554 5.986746 8.418784 7.392638 9.619188 9.962123 8.644699 4.683684 4.187768 2.979448 8.761051 10.627153 4.279682 0.000000 9.504684 2.862830 10.287770 9.692025 4.527218 11.785827 12.430510 13.843902 9.549398 10.993261 10.391095 10.185566 8.124976 11.349481 7.980186 7.079260 6.828541 5.737068 5.587156 12.708467 13.626322 3.392305 2.155012 3.877020 1.082237 3.402018 2.148895 11.950015 10.363513 10.140025 10.880800 9.438581 11.989536 11.991231 10.507787 7.465476 7.021866 5.018453 12.582003 14.443936 2.501497 4.959936 0.000000 8.560546 2.861352 9.440839 8.453030 4.569685 9.911969 10.403573 12.104348 8.283247 10.318558 8.524674 9.469410 7.035410 11.198837 7.067838 6.039438 6.194625 4.977842 5.076412 11.021283 11.698807 3.392817 3.875425 2.152997 3.401490 1.082308 2.150056 11.008021 8.455089 7.930095 10.084858 9.138001 11.808901 11.931348 10.684676 6.322195 6.570821 4.384887 11.069386 12.454430 4.958031 2.490753 4.290262 0.000000 C19H17Cl2N3O3 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 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4002862 0.0611194 0.0593225 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= 1222 RedAO= T EigKep= 1.14D-06 NBF= 1222 NBsUse= 1217 1.00D-06 EigRej= 8.59D-07 NBFU= 1217 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= 1325 1325 1325 1325 1325 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.94780559007 -2045.03311870689 -0.085313116820 -2045.03288191300 0.000236793890 -2045.03372845344 -0.000846540443 -2045.03376876838 -0.000040314933 -2045.03378273127 -0.000013962896 -2045.03378420791 -0.000001476639 -2045.03378427845 -0.000000070542 -2045.03378429220 -0.000000013747 -2045.03378429346 -0.000000001261 -2045.03378429348 -0.000000000019 -2045.03378429369 -0.000000000209 -2045.03378429 12 2.037819477894e+03 -1.015496769766e+04 3.398531763695e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3771008134 LenY= 3769091294 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. PT52883.700S Mon Jul 12 21:38:34 2021 GINC-BELVIS17 PAULAPLA 12-Jul-2021 0 Single Point difenoconazole_RR CONF74 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2045.0337843 RMSD=5.512e-09 Dipole=-0.7056164,-0.8618017,-0.6326122 Quadrupole=-11.8217852,3.8845789,7.9372063,-7.4871681,-9.0224624,3.1422048 PG=C01 [X(C19H17Cl2N3O3)] 0 1.705635545 -1.0725693921 2.6206108295 0 -7.9031675811 -0.1997574511 -1.8513078518 0 3.2874969157 -0.3801845001 0.121529621 0 2.3755437642 1.050582521 -1.4019250259 0 -2.8475531697 -1.9044447171 0.6803829942 0 3.7911279784 2.282103937 0.8565851728 0 4.2042585138 3.257435644 0.0046007297 0 5.9572465899 2.427605336 1.1764612211 0 2.2509255107 0.5730989044 -0.0718721841 0 4.1637177375 -0.3558728936 -1.0252010448 0 2.4284248587 1.7922066496 0.8642182844 0 3.2242003059 0.148844657 -2.1131883744 0 0.8897092193 -0.0898217665 0.1561325251 0 4.7482812185 -1.7363565365 -1.2355358314 0 0.5613795783 -0.8316092233 1.3004259894 0 -0.1063319598 0.0537423703 -0.8130691849 0 -0.6914097865 -1.4102495203 1.4621069737 0 -1.3671282555 -0.5175232178 -0.6786436097 0 -1.6546236468 -1.2533474087 0.4685298758 0 4.854238008 1.7986779326 1.5390379309 0 5.504416194 3.3088541746 0.2388650581 0 -3.9990744923 -1.4600571209 0.0531297694 0 -4.7463440519 -2.3897544487 -0.6613117212 0 -4.4432970265 -0.1468974835 0.1974595855 0 -5.9516891092 -2.0058533392 -1.2447849294 0 -5.6423621606 0.241974818 -0.39124671 0 -6.3873207502 -0.6915228169 -1.1084081124 0 4.9574236064 0.3797054682 -0.8488822301 0 2.166228772 1.5160910997 1.883964395 0 1.7734176883 2.5930791778 0.5244899981 0 3.7232906666 0.7098291998 -2.9027980476 0 2.6400975679 -0.674323938 -2.5456319684 0 5.3392939542 -2.0343019757 -0.3676879986 0 5.4027670641 -1.7388820213 -2.111742665 0 3.9521040106 -2.469788879 -1.3830358774 0 0.1287305389 0.626511365 -1.7004440066 0 -0.9289946592 -1.9826007547 2.3484288704 0 -2.110604054 -0.394053061 -1.4547403058 0 4.7682132419 1.0003744735 2.2591173565 0 6.1458023591 4.008104196 -0.2754655575 0 -4.3808447888 -3.4050239373 -0.750933381 0 -3.8533005199 0.5624280643 0.7645535987 0 -6.5443380312 -2.7190863964 -1.8027291383 0 -6.0011537003 1.257807406 -0.2875996801