Gaussian 16 GINC-CIBELES2-307 PAULAPLA Optimization myclobutanil CONF3 gas EM64L-G16RevC.01 27-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 37 37 76 76 550 (5D, 7F) 6-311+G(d,p) 105 105 C1[X(C15H17ClN4)] C1[X(C15H17ClN4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 271.64029999999985 0 1 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2588627/Gau-12508.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2588627/" chk=/home/paulapla/almacen/ADAMA/censo_results/myclobutanil/gas/CONF3/opt-b3lyp #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 myclobutanil CONF3 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 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 13 13 14 14 15 15 15 16 16 17 17 18 20 19 3 8 18 20 18 20 12 7 8 10 12 9 21 22 23 24 11 25 26 13 14 15 27 28 16 29 17 30 31 32 33 19 34 19 35 36 37 1.7246 1.338 1.4338 1.3428 1.3108 1.3064 1.3493 1.1497 1.5433 1.56 1.5221 1.4662 1.5232 1.0893 1.0941 1.0902 1.09 1.5265 1.0934 1.0936 1.3905 1.3925 1.5234 1.094 1.0923 1.3862 1.0829 1.3842 1.0821 1.0905 1.0899 1.0918 1.3843 1.0811 1.3855 1.0809 1.0795 1.0787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 3 3 8 2 18 7 7 7 8 8 10 6 6 6 9 9 21 2 2 2 6 6 23 7 7 7 11 11 25 6 6 13 9 9 9 15 15 27 10 10 16 10 10 17 11 11 11 31 31 32 13 13 19 14 14 19 2 2 4 1 1 16 3 3 4 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 8 18 18 20 20 8 10 12 10 12 12 9 21 22 21 22 22 6 23 24 23 24 24 11 25 26 25 26 26 13 14 14 15 27 28 27 28 28 16 29 29 17 30 30 31 32 33 32 33 33 19 34 34 19 35 35 4 36 36 16 17 17 4 37 37 121.7601 109.508 128.6357 102.6738 102.6921 111.2039 113.6518 107.4633 109.0655 104.7312 110.3451 114.0899 108.6088 107.8176 111.1889 109.4719 105.2377 113.4979 107.7356 108.6526 109.1397 109.7501 107.9025 112.8879 109.4358 110.0516 109.0055 109.1192 106.1099 121.5307 120.0865 118.2352 114.0167 109.618 108.2895 109.6968 109.0375 105.8507 121.2047 120.4144 118.3783 121.1847 120.6828 118.1324 112.3926 111.0607 111.1361 106.9478 107.6674 107.3899 119.4689 120.1837 120.347 119.5054 120.1282 120.3658 110.2464 123.1386 126.6149 119.8189 119.78 120.401 114.877 121.7715 123.3483 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A66 A67 5 5 12 12 6 6 25 25 -1 -2 181.0285 estimate D2E/DX2|estimate D2E/DX2 177.7133 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 8 18 3 3 3 18 18 18 3 3 8 8 2 2 20 20 18 18 8 8 8 10 10 10 12 12 12 7 7 7 10 10 10 12 12 12 7 7 8 8 12 12 6 6 6 21 21 21 22 22 22 7 7 7 25 25 25 26 26 26 6 6 14 14 6 6 13 13 9 9 9 27 27 27 28 28 28 10 10 29 29 10 10 30 30 13 13 34 34 14 14 35 35 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 3 3 8 8 8 8 8 8 18 18 18 18 20 20 18 18 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 6 23 24 6 23 24 4 36 4 36 4 37 2 36 3 37 9 21 22 9 21 22 9 21 22 2 23 24 2 23 24 2 23 24 13 14 13 14 13 14 11 25 26 11 25 26 11 25 26 15 27 28 15 27 28 15 27 28 16 29 16 29 17 30 17 30 31 32 33 31 32 33 31 32 33 19 34 19 34 19 35 19 35 1 17 1 17 1 16 1 16 -177.0878 -0.3661 79.8125 -159.2294 -42.5762 -96.2306 24.7274 141.3806 0.5478 -179.3624 176.979 -2.9312 0.0799 -179.2878 -0.4597 179.4466 0.2369 179.5934 -177.7077 57.6596 -55.8881 58.7599 -65.8728 -179.4205 -63.6299 171.7374 58.1897 -71.4204 168.4144 50.3587 54.6914 -65.4739 176.4705 172.8052 52.6399 -65.4157 -144.2924 40.2016 91.0176 -84.4885 -23.5078 160.9861 179.8363 58.2476 -57.9855 -56.919 -178.5076 65.2592 58.9326 -62.6561 -178.8892 65.3587 -58.0458 -173.0826 -172.8099 63.7856 -51.2511 -57.3414 179.2541 64.2173 -175.6574 4.9376 -0.0709 -179.4759 175.6837 -4.2109 0.0312 -179.8634 -65.6444 174.5869 55.0994 57.7175 -62.0513 178.4612 173.2116 53.4429 -66.0447 0.1153 -179.6435 179.5321 -0.2267 -0.0365 -179.7528 179.8607 0.1444 179.9901 -0.1193 -0.2515 179.639 179.9712 0.0806 -0.3132 179.7963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 570 A 550 A 873 570 1658.8466042129 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 550 RedAO= T EigKep= 2.22D-06 NBF= 550 NBsUse= 547 1.00D-06 EigRej= 9.45D-07 NBFU= 547 Berny optimization. local minimum Step number 14 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00277 0.00369 0.00388 0.00436 0.00472 0.00628 0.00982 0.01645 0.01858 0.02168 0.02230 0.02249 0.02269 0.02282 0.02288 0.02294 0.02315 0.02562 0.02602 0.02666 0.03020 0.03464 0.03591 0.03880 0.04681 0.04781 0.04865 0.04910 0.05135 0.05470 0.05585 0.05733 0.06620 0.07452 0.08419 0.08437 0.08575 0.08778 0.08946 0.09779 0.12257 0.12415 0.12513 0.13023 0.15551 0.15867 0.15994 0.15999 0.16001 0.16002 0.16014 0.16059 0.16180 0.18900 0.20435 0.21905 0.21992 0.22226 0.22439 0.22918 0.23404 0.23512 0.24948 0.25152 0.25607 0.26062 0.28508 0.28950 0.29845 0.30049 0.30306 0.31542 0.34039 0.34311 0.34350 0.34461 0.34531 0.34594 0.34602 0.34718 0.34812 0.34814 0.34883 0.35254 0.35708 0.35806 0.35856 0.35885 0.36037 0.36094 0.36604 0.37660 0.41490 0.43315 0.43811 0.46840 0.47426 0.48044 0.48489 0.50658 0.51675 0.55146 0.59204 0.68456 1.34409 -3.30487209e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 3.31875 2.57126 2.73575 2.55847 2.50009 2.49170 2.57416 2.17882 2.94150 2.97750 2.90035 2.78098 2.89418 2.05775 2.06956 2.06076 2.06105 2.90264 2.06966 2.06993 2.63985 2.64508 2.89748 2.07253 2.06932 2.63321 2.04791 2.62776 2.04553 2.06633 2.06574 2.06934 2.62651 2.04532 2.62958 2.04502 2.03923 2.03952 2.12709 1.90785 2.24639 1.78913 1.79396 1.92945 1.97554 1.88154 1.91564 1.82536 1.93021 1.99545 1.88153 1.87959 1.94117 1.91328 1.84586 1.98848 1.87267 1.89139 1.90357 1.90921 1.89644 1.97110 1.90634 1.91329 1.90627 1.90538 1.85803 2.12496 2.09033 2.06671 1.98938 1.90884 1.89059 1.91414 1.90362 1.85213 2.11393 2.09743 2.07176 2.11414 2.10256 2.06645 1.95518 1.93805 1.93463 1.87259 1.88060 1.87955 2.08135 2.10390 2.09792 2.08169 2.10343 2.09805 1.92715 2.14391 2.21211 2.08812 2.08653 2.10854 2.00665 2.12353 2.15297 3.15977 3.10596 -3.08859 -0.00702 1.34948 -2.82481 -0.78001 -1.71950 0.38940 2.43420 0.00932 -3.12737 3.08558 -0.05110 0.00273 -3.12922 -0.00708 3.12937 0.00264 3.13441 -3.11166 1.00340 -0.98096 1.01436 -1.15377 -3.13813 -1.12624 2.98882 1.00446 -1.24636 2.94528 0.87327 0.94500 -1.14655 3.06463 3.01603 0.92449 -1.14752 -2.43115 0.76380 1.68730 -1.40093 -0.31782 2.87713 3.13960 1.01473 -1.01486 -1.00763 -3.13250 1.12109 1.02744 -1.09743 -3.12703 1.14708 -1.00242 -3.01375 -3.01119 1.12249 -0.88884 -0.98607 -3.13558 1.13627 -3.08960 0.06410 -0.00067 -3.13016 3.08858 -0.04383 -0.00143 -3.13384 -1.12349 3.06627 0.97777 1.02313 -1.07030 3.12439 3.04457 0.95115 -1.13735 0.00230 -3.13488 3.13197 -0.00521 0.00185 -3.13373 3.13444 -0.00114 3.14054 -0.00188 -0.00546 3.13531 3.14060 -0.00017 -0.00698 3.13543 0.00003 0.00001 0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 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0.00007 0.00004 0.00002 -0.00000 -0.00003 0.00005 0.00010 0.00001 -0.00000 0.00005 -0.00005 0.00002 0.00008 -0.00002 -0.00004 0.00001 0.00004 0.00009 0.00002 0.00007 -0.00004 -0.00007 -0.00010 -0.00002 -0.00005 -0.00008 -0.00001 -0.00004 -0.00007 -0.00009 -0.00002 -0.00005 -0.00007 -0.00000 -0.00003 -0.00004 0.00002 -0.00001 0.00006 0.00005 0.00000 -0.00001 -0.00007 0.00002 -0.00001 0.00007 0.00007 0.00004 0.00004 -0.00002 -0.00004 -0.00004 0.00002 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00003 -0.00001 -0.00006 -0.00009 0.00002 0.00003 0.00002 0.00003 -0.00003 -0.00004 0.00001 -0.00000 0.00007 0.00001 0.00006 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00003 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00004 -0.00001 -0.00003 -0.00001 -0.00001 -0.00000 0.00004 0.00003 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-0.00008 -0.00010 0.00006 0.00007 0.00001 0.00001 -0.00007 0.00000 -0.00002 0.00006 -0.00004 -0.00005 -0.00005 -0.00009 -0.00011 -0.00010 -0.00005 -0.00007 -0.00007 -0.00001 -0.00001 -0.00002 -0.00001 0.00004 0.00001 -0.00004 -0.00007 0.00000 0.00003 -0.00000 0.00002 -0.00002 -0.00004 0.00001 -0.00001 3.31882 2.57128 2.73581 2.55847 2.50010 2.49170 2.57415 2.17882 2.94152 2.97753 2.90036 2.78099 2.89419 2.05774 2.06956 2.06075 2.06105 2.90265 2.06966 2.06992 2.63986 2.64507 2.89750 2.07252 2.06932 2.63322 2.04791 2.62777 2.04553 2.06632 2.06574 2.06934 2.62651 2.04532 2.62957 2.04502 2.03923 2.03952 2.12714 1.90785 2.24636 1.78912 1.79395 1.92945 1.97558 1.88157 1.91559 1.82538 1.93017 1.99546 1.88154 1.87957 1.94117 1.91327 1.84587 1.98847 1.87262 1.89138 1.90356 1.90923 1.89649 1.97108 1.90636 1.91328 1.90628 1.90537 1.85805 2.12492 2.09034 2.06673 1.98935 1.90882 1.89060 1.91414 1.90365 1.85215 2.11393 2.09741 2.07178 2.11414 2.10254 2.06648 1.95516 1.93805 1.93461 1.87262 1.88061 1.87956 2.08133 2.10393 2.09792 2.08168 2.10345 2.09804 1.92716 2.14387 2.21214 2.08811 2.08651 2.10857 2.00666 2.12352 2.15297 3.15987 3.10590 -3.08863 -0.00699 1.34953 -2.82480 -0.77997 -1.71953 0.38932 2.43415 0.00925 -3.12735 3.08559 -0.05101 0.00275 -3.12925 -0.00700 3.12936 0.00258 3.13439 -3.11171 1.00333 -0.98104 1.01434 -1.15380 -3.13817 -1.12625 2.98879 1.00442 -1.24613 2.94557 0.87350 0.94525 -1.14624 3.06488 3.01623 0.92474 -1.14733 -2.43106 0.76395 1.68740 -1.40077 -0.31769 2.87732 3.13952 1.01463 -1.01499 -1.00770 -3.13258 1.12098 1.02738 -1.09751 -3.12713 1.14692 -1.00254 -3.01390 -3.01134 1.12238 -0.88897 -0.98620 -3.13566 1.13617 -3.08953 0.06416 -0.00066 -3.13015 3.08850 -0.04383 -0.00145 -3.13378 -1.12353 3.06621 0.97772 1.02304 -1.07041 3.12429 3.04452 0.95108 -1.13742 0.00229 -3.13488 3.13195 -0.00522 0.00188 -3.13373 3.13440 -0.00121 3.14054 -0.00185 -0.00546 3.13534 3.14059 -0.00021 -0.00697 3.13542 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000006 0.000920 0.000274 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.574004e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 13 13 14 14 15 15 15 16 16 17 17 18 20 19 3 8 18 20 18 20 12 7 8 10 12 9 21 22 23 24 11 25 26 13 14 15 27 28 16 29 17 30 31 32 33 19 34 19 35 36 37 1.7562 1.3607 1.4477 1.3539 1.323 1.3186 1.3622 1.153 1.5566 1.5756 1.5348 1.4716 1.5315 1.0889 1.0952 1.0905 1.0907 1.536 1.0952 1.0954 1.3969 1.3997 1.5333 1.0967 1.095 1.3934 1.0837 1.3906 1.0824 1.0935 1.0931 1.095 1.3899 1.0823 1.3915 1.0822 1.0791 1.0793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 3 3 8 2 18 7 7 7 8 8 10 6 6 6 9 9 21 2 2 2 6 6 23 7 7 7 11 11 25 6 6 13 9 9 9 15 15 27 10 10 16 10 10 17 11 11 11 31 31 32 13 13 19 14 14 19 2 2 4 1 1 16 3 3 4 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 8 18 18 20 20 8 10 12 10 12 12 9 21 22 21 22 22 6 23 24 23 24 24 11 25 26 25 26 26 13 14 14 15 27 28 27 28 28 16 29 29 17 30 30 31 32 33 32 33 33 19 34 34 19 35 35 4 36 36 16 17 17 4 37 37 121.8736 109.3119 128.7085 102.5095 102.7861 110.5492 113.19 107.8043 109.7579 104.5854 110.5927 114.3311 107.8038 107.6924 111.2208 109.6231 105.7599 113.9313 107.2958 108.3686 109.0664 109.3898 108.6581 112.9355 109.2252 109.6234 109.2213 109.1704 106.4573 121.751 119.767 118.4135 113.9829 109.3685 108.3228 109.6724 109.0695 106.1193 121.1196 120.1739 118.703 121.1315 120.4676 118.3989 112.0236 111.0422 110.8458 107.2917 107.7506 107.6905 119.2527 120.5446 120.2022 119.2723 120.5176 120.2092 110.4177 122.837 126.7447 119.6404 119.5493 120.8103 114.9724 121.6692 123.356 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A66 5 12 6 25 -1 181.0417 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 8 18 3 3 3 18 18 18 3 3 8 8 2 2 20 20 18 18 8 8 8 10 10 10 12 12 12 7 7 7 10 10 10 12 12 12 7 7 8 8 12 12 6 6 6 21 21 21 22 22 22 7 7 7 25 25 25 26 26 26 6 6 14 14 6 6 13 13 9 9 9 27 27 27 28 28 28 10 10 29 29 10 10 30 30 13 13 34 34 14 14 35 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 3 3 8 8 8 8 8 8 18 18 18 18 20 20 18 18 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 20 20 6 23 24 6 23 24 4 36 4 36 4 37 2 36 3 37 9 21 22 9 21 22 9 21 22 2 23 24 2 23 24 2 23 24 13 14 13 14 13 14 11 25 26 11 25 26 11 25 26 15 27 28 15 27 28 15 27 28 16 29 16 29 17 30 17 30 31 32 33 31 32 33 31 32 33 19 34 19 34 19 35 19 35 1 17 1 17 1 16 1 -176.9633 -0.4023 77.3197 -161.8496 -44.6911 -98.52 22.3107 139.4692 0.534 -179.1849 176.791 -2.9279 0.1565 -179.2911 -0.4054 179.2999 0.1511 179.5883 -178.2851 57.4904 -56.2049 58.1185 -66.1061 -179.8014 -64.5287 171.2468 57.5515 -71.4112 168.7519 50.0348 54.1446 -65.6923 175.5905 172.8061 52.9692 -65.748 -139.2947 43.7625 96.6752 -80.2675 -18.2098 164.8475 179.8861 58.14 -58.1473 -57.7329 -179.479 64.2337 58.8678 -62.8784 -179.1657 65.7231 -57.4345 -172.6754 -172.5285 64.3139 -50.9271 -56.4979 -179.6555 65.1036 -177.0208 3.6724 -0.0381 -179.3448 176.9623 -2.5114 -0.082 -179.5557 -64.3713 175.6842 56.0222 58.6208 -61.3237 179.0144 174.4413 54.4968 -65.1652 0.1318 -179.6151 179.4485 -0.2984 0.1058 -179.5496 179.5902 -0.0652 179.9396 -0.1075 -0.3126 179.6402 179.9434 -0.0095 -0.4001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0438155712 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.400067 0.000000 7.142623 1.338019 0.000000 6.177074 2.173479 2.242046 0.000000 7.445960 4.734280 5.563893 6.779368 0.000000 6.031902 2.504554 3.222275 4.421524 2.615269 0.000000 6.827031 3.135097 3.213488 4.903039 3.409848 1.543339 0.000000 6.639419 1.433795 2.421913 3.568628 3.350305 1.559950 2.560643 0.000000 6.838217 4.541261 4.609882 6.130998 3.724917 2.573134 1.523182 3.941945 0.000000 4.512263 2.919375 3.761698 4.237747 3.471219 1.522150 2.565876 2.510304 3.093725 0.000000 7.973191 5.522960 5.246390 6.953686 5.015325 3.933281 2.541450 5.100712 1.526512 4.510058 0.000000 6.716868 3.702911 4.509360 5.721439 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5.477623 3.275387 6.043680 3.801845 2.978781 2.443631 1.762672 0.000000 7.195989 5.103676 5.353531 6.871244 3.070740 2.802535 2.150310 4.229383 1.093359 3.416203 2.147729 2.644093 4.124405 4.056920 3.481688 5.195624 5.140797 6.101351 5.625615 6.413362 3.064345 2.494049 4.854527 4.381395 0.000000 5.913213 4.699593 4.860580 6.030686 4.164935 2.810160 2.158307 4.262491 1.093596 2.744715 2.149361 3.376829 3.644326 2.810202 2.779525 4.403034 3.736692 5.453142 4.435993 5.652337 2.542892 3.059234 4.956863 4.725204 1.747841 0.000000 8.887379 5.718712 5.367452 7.299584 5.023700 4.217195 2.771610 5.198473 2.156048 5.096379 1.094021 4.504037 6.181693 5.285824 2.154290 7.224451 6.468228 6.880606 7.343179 6.416368 3.093679 2.555833 6.128345 4.995706 2.500293 3.054606 0.000000 8.243356 6.496156 6.293831 7.906483 5.444306 4.704235 3.463315 6.003659 2.137764 5.124745 1.092348 4.956559 6.032224 5.173293 2.144637 6.847239 6.098331 7.475930 6.871606 7.194682 3.800961 3.727873 6.839719 6.075632 2.398851 2.484524 1.744396 0.000000 4.821620 4.351858 5.483532 5.760358 2.832191 2.760452 4.115668 3.489817 4.418547 2.151960 5.944417 2.462806 1.082929 3.378716 6.702809 2.126295 3.850060 4.580049 3.364936 6.164490 4.739316 4.755528 3.096558 4.310695 4.196322 4.155152 6.417718 6.355031 0.000000 4.817058 2.908241 2.993131 3.467827 5.231582 2.736397 2.684057 3.352592 3.213923 2.155899 4.069990 4.109347 3.379381 1.082131 3.765166 3.849601 2.121200 3.206088 3.362442 3.286003 2.114019 3.669947 4.056703 4.121728 4.086374 2.767646 4.778385 4.818004 4.289879 0.000000 7.995080 4.840087 4.101902 5.764995 6.208836 4.305229 2.890599 4.986235 2.890570 4.793115 2.185319 5.298580 6.118296 4.346905 1.090522 6.909171 5.391509 5.758588 6.593116 4.767871 2.259629 3.157289 6.038363 5.022596 3.891901 3.220651 2.508570 3.068909 6.716004 3.445209 0.000000 8.868795 6.520641 5.849444 7.455834 7.097203 5.595957 4.130831 6.515172 3.497935 6.000860 2.168388 6.346047 7.200416 5.576228 1.089922 7.916779 6.463856 7.429408 7.586661 6.494276 3.802419 4.339037 7.531629 6.527077 4.295313 3.753393 2.515758 2.451263 7.757085 4.795701 1.752174 0.000000 7.132535 5.630568 5.168644 6.408034 6.464374 4.670785 3.467882 5.715998 2.792775 4.687115 2.170731 5.588760 5.830601 4.063610 1.091778 6.371334 4.795252 6.340400 5.918237 5.682499 3.064913 4.102470 6.647956 6.012254 3.757786 2.568371 3.069157 2.533285 6.527997 3.359759 1.761787 1.758180 0.000000 2.844415 5.688922 6.773784 6.321419 5.236707 4.684843 5.872737 5.339493 5.962042 3.396160 7.390950 4.809460 2.144082 3.848847 7.857843 1.081087 3.384327 5.383300 2.144095 7.048610 6.212490 6.742047 4.940770 6.341372 5.934974 5.291696 8.110227 7.671252 2.444487 4.930670 7.945915 8.895474 7.357338 0.000000 2.845045 4.676638 4.978134 4.340525 6.831094 4.666236 4.972675 5.246492 5.131057 3.395771 5.987112 5.820129 3.848275 2.141572 5.569877 3.384102 1.080919 4.276343 2.145282 4.745110 4.538900 6.021970 5.587342 6.209637 5.853469 4.288329 6.884412 6.454746 4.930974 2.437051 5.471213 6.480337 4.780192 4.278830 0.000000 5.305533 2.133849 3.217270 2.134047 5.563298 3.696523 4.796579 2.836865 5.963089 3.308575 7.154172 4.658084 3.638007 3.394939 7.165245 4.024270 3.803125 1.079480 4.094099 3.132415 4.565604 5.328395 2.563281 3.724496 6.419010 5.810297 7.528906 8.004416 4.127424 3.728153 6.592209 8.202206 7.004243 4.712628 4.366530 0.000000 7.653185 3.107786 2.090648 2.141142 7.608613 5.142873 4.976639 4.436351 6.160472 5.315016 6.524126 6.519442 6.469657 4.653245 5.792960 6.993482 5.344268 3.114957 6.494119 1.078721 4.026233 5.253524 5.140068 4.668053 7.065481 6.233519 6.734351 7.539435 7.176043 3.893411 4.819966 6.486634 5.819693 7.984165 5.240993 4.143958 0.000000 C15H17ClN4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3429569 0.2337516 0.2001315 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.509241 0.000000 7.211990 1.360654 0.000000 6.334489 2.194797 2.264406 0.000000 7.498963 4.765646 5.605178 6.835057 0.000000 6.084298 2.535544 3.247849 4.480668 2.624112 0.000000 6.864287 3.160027 3.217119 4.960483 3.434701 1.556574 0.000000 6.733539 1.447698 2.455101 3.603450 3.366384 1.575625 2.574351 0.000000 6.843774 4.574185 4.608051 6.195756 3.772348 2.594788 1.531532 3.968775 0.000000 4.550856 2.964761 3.784885 4.313415 3.490993 1.534797 2.580704 2.544242 3.106945 0.000000 7.976042 5.554842 5.236893 7.016131 5.071788 3.963096 2.557028 5.129552 1.536010 4.532648 0.000000 6.771714 3.733262 4.544198 5.778284 1.152981 1.471634 2.447339 2.411665 3.030767 2.471872 4.424776 0.000000 4.019834 4.020633 5.036056 5.222772 3.503865 2.561948 3.787624 3.445831 4.054595 1.396950 5.551917 2.823149 0.000000 4.017585 3.061372 3.540434 3.754283 4.832814 2.539279 3.015492 3.270570 3.457509 1.399716 4.604572 3.762066 2.402393 0.000000 7.929040 5.562439 4.952895 6.601849 6.246349 4.581909 3.150083 5.535589 2.573873 4.939437 1.533279 5.418192 6.113167 4.572732 0.000000 2.725878 4.908216 5.879266 5.615704 4.830573 3.845790 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4.735046 1.754721 0.000000 8.896894 5.740826 5.356570 7.350075 5.073717 4.239610 2.778798 5.217538 2.163219 5.115464 1.096733 4.542287 6.158083 5.335674 2.164708 7.196140 6.500446 6.934486 7.335025 6.433854 3.107969 2.564636 6.153585 5.000685 2.514239 3.063804 0.000000 8.233854 6.533264 6.287277 7.975246 5.506485 4.736132 3.480576 6.037323 2.148481 5.148705 1.095038 5.006843 5.990361 5.244801 2.155727 6.793933 6.142107 7.553701 6.852659 7.218186 3.823577 3.745034 6.880942 6.094523 2.411674 2.502575 1.751798 0.000000 4.862807 4.483697 5.585622 5.928791 2.811140 2.774761 4.101058 3.601938 4.353916 2.155860 5.887891 2.455203 1.083708 3.391156 6.666894 2.136952 3.867178 4.765038 3.376891 6.290803 4.730075 4.751053 3.257790 4.412341 4.108669 4.077270 6.368431 6.278621 0.000000 4.856023 2.808277 2.863280 3.383468 5.270313 2.740248 2.733944 3.291604 3.322023 2.160413 4.194390 4.138468 3.391447 1.082448 3.888527 3.865644 2.130046 3.133255 3.373089 3.168749 2.138044 3.704487 3.986698 4.063937 4.184498 2.887262 4.877520 4.960926 4.299031 0.000000 7.989542 4.841834 4.057257 5.793636 6.246609 4.318563 2.896005 4.991288 2.891230 4.796437 2.191796 5.326686 6.097442 4.365607 1.093452 6.881335 5.394457 5.792653 6.570849 4.755405 2.271165 3.172733 6.044428 5.017578 3.898666 3.207731 2.520237 3.079266 6.682732 3.511257 0.000000 8.876055 6.540439 5.815436 7.503339 7.157728 5.629875 4.150700 6.537891 3.516964 6.030657 2.179343 6.396016 7.187798 5.638759 1.093144 7.894717 6.505473 7.487703 7.583894 6.490964 3.829012 4.357592 7.559094 6.531980 4.318641 3.773036 2.522535 2.469852 7.721048 4.921243 1.761016 0.000000 7.131484 5.675922 5.158120 6.485747 6.529109 4.716587 3.501911 5.760058 2.810731 4.722271 2.178313 5.646850 5.817273 4.138179 1.095049 6.344289 4.839864 6.429891 5.910634 5.704376 3.106946 4.136522 6.695103 6.041210 3.774357 2.579703 3.079156 2.535826 6.493089 3.517221 1.767732 1.766806 0.000000 2.864539 5.834185 6.881227 6.522355 5.247857 4.715822 5.873250 5.457177 5.904997 3.410763 7.332561 4.830040 2.155467 3.865723 7.813198 1.082337 3.397980 5.602666 2.148667 7.186915 6.214106 6.753128 5.098012 6.451832 5.860372 5.213018 8.063729 7.586883 2.464032 4.947934 7.907301 8.851457 7.306948 0.000000 2.864115 4.670323 4.935290 4.345554 6.877610 4.690715 5.011066 5.253303 5.187100 3.410877 6.054387 5.860491 3.865776 2.152454 5.632102 3.397624 1.082179 4.303102 2.150070 4.707165 4.560528 6.057648 5.587187 6.213777 5.907989 4.343445 6.942666 6.535180 4.949326 2.454987 5.495689 6.554158 4.860434 4.289286 0.000000 5.542637 2.140545 3.241402 2.146050 5.611321 3.760587 4.862412 2.853559 6.053785 3.422403 7.242924 4.713003 3.857640 3.452735 7.250914 4.281797 3.915432 1.079113 4.298616 3.153175 4.611028 5.373745 2.560529 3.726229 6.508862 5.908113 7.596430 8.105555 4.360602 3.688032 6.640825 8.282603 7.119178 5.005715 4.433179 0.000000 7.720792 3.133652 2.101053 2.153389 7.660300 5.182377 5.003341 4.476068 6.174895 5.346927 6.530711 6.565858 6.555438 4.620523 5.781049 7.083116 5.326658 3.136127 6.537480 1.079269 4.039359 5.292012 5.176277 4.711994 7.088441 6.226548 6.742325 7.545708 7.284533 3.780036 4.796214 6.463532 5.818650 8.098930 5.184121 4.165237 0.000000 C15H17ClN4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3342183 0.2312356 0.1969076 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= 567 567 567 567 567 MxSgAt= 37 MxSgA2= 37. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1643.4690863852 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0432224272 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1647.7704788284 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0437246160 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1647.4727536087 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0437629972 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1646.1267348456 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0435587508 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1646.3544747135 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0435012095 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1645.6154002063 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0434301571 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1645.6454322367 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0434363885 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1645.8975968585 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0434888998 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1646.0285864282 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0434910612 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1645.8295263424 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0434727460 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1645.7872153519 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0434639874 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1645.8417580293 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0434695261 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1645.8403841332 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0434676269 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 550 RedAO= T EigKep= 1.00D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 6.01D-07 NBFU= 548 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 567 567 567 567 567 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1260.77522584979 -1260.96047295174 -0.185247101950 -1261.22442511653 -0.263952164783 -1261.24842212815 -0.023997011621 -1261.28586953857 -0.037447410418 -1261.28734265875 -0.001473120187 -1261.28757013922 -0.000227480464 -1261.28758497198 -0.000014832761 -1261.28758649217 -0.000001520198 -1261.28758674730 -0.000000255123 -1261.28758676775 -0.000000020453 -1261.28758676844 -0.000000000693 -1261.28758676880 -0.000000000354 -1261.28758676884 -0.000000000044 -1261.28758676888 -0.000000000035 -1261.28758676877 0.000000000111 -1261.28758677 16 1.257240661957e+03 -6.271256576267e+03 2.093925538899e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830489951 LenY= 2830164481 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. -2.16006273e-01 2.06073701e-02 -3.20191351e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 17 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010440841 0.010186256 -0.000511076 0.001430079 -0.000233052 0.011509027 0.016871085 -0.003928715 -0.008211838 -0.013543360 0.001493898 -0.007347063 0.003379693 -0.000520774 0.006797709 0.002006111 0.000589638 0.002850668 0.001649031 -0.002533292 -0.004129014 0.002203639 -0.005173322 0.006605297 0.000904674 0.002387670 0.002060545 -0.000134530 0.000813323 -0.000387189 0.002975727 0.000792674 0.000435900 -0.001057789 0.000026658 -0.002302869 0.001214714 -0.001413460 0.005103862 0.002230467 -0.000953213 -0.004992373 -0.000403583 0.000104275 -0.003808400 -0.001262694 0.001045885 0.005245845 -0.000712129 0.001044422 -0.005301984 -0.009704830 0.003058425 0.013504046 0.004402111 -0.004306239 0.000001286 -0.001851696 -0.002462255 -0.017616000 -0.000864796 0.000068468 0.000452242 0.000515081 -0.000712309 0.000277119 -0.000686932 0.000404706 0.000276264 0.000650826 -0.000415772 -0.000725209 0.000233164 -0.000294172 0.001373845 -0.001086878 0.000663962 -0.000344998 0.000923251 -0.001694593 0.000293574 0.001093906 0.001624996 0.000317425 0.000691170 -0.000600605 0.000397077 0.000045920 -0.000740881 0.000051450 -0.001129901 -0.001748612 -0.000135761 0.001757503 0.000317230 -0.001511182 -0.001532999 0.001753610 0.000145451 -0.000717920 0.000723254 0.000621958 -0.000757617 0.000663076 -0.000656508 0.000590394 0.000073437 0.000234667 0.000119947 -0.000104600 -0.000573792 0.017616000 0.004211123 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1261.29015099260 -1261.29019022994 -0.000039237343 -1261.29019024624 -0.000000016298 -1261.29019029596 -0.000000049724 -1261.29019029981 -0.000000003846 -1261.29019030180 -0.000000001987 -1261.29019030181 -0.000000000017 -1261.29019030175 0.000000000061 -1261.29019030187 -0.000000000116 -1261.29019030187 -0.000000000000 -1261.29019030181 0.000000000060 -1261.29019030 11 1.256702295898e+03 -6.244874896361e+03 2.081085493655e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830489951 LenY= 2830164481 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT95877.100S Tue Jul 27 11:02:44 2021 -2.69423199e-01 5.01891566e-02 -2.97872425e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1261.2901903 1.048E-9 8.497E-6 -2.5675013,2.3641081,0.2033932,1.7590199,-10.3468383,-1.6902913 C01 [X(C15H17Cl1N4)] 0.1922029 -0.0579445 -0.3514773 -0.000023190 0.000023860 -0.000003544 -0.000014696 0.000004348 -0.000013874 0.000000015 0.000001890 -0.000009216 0.000008862 0.000001375 -0.000000684 -0.000003748 -0.000006958 0.000004646 0.000009396 -0.000003742 0.000008619 -0.000003439 -0.000007187 -0.000013853 0.000000457 -0.000011919 0.000024246 0.000002558 0.000005803 0.000006860 -0.000011677 0.000004228 -0.000010564 0.000009599 0.000005778 0.000005724 0.000004692 0.000023008 0.000004716 0.000008736 -0.000006423 0.000004837 0.000009497 0.000000513 0.000006495 -0.000006185 -0.000005202 -0.000015166 -0.000013318 0.000008976 0.000012939 -0.000018249 0.000003947 -0.000007086 0.000003678 -0.000005769 -0.000015179 0.000032187 -0.000024795 -0.000005253 -0.000011170 -0.000002963 0.000010042 0.000002562 -0.000000085 0.000001058 0.000000908 0.000002722 0.000000834 -0.000002097 0.000005019 -0.000007042 0.000000817 -0.000001619 0.000000444 -0.000000263 0.000001099 0.000001074 0.000003364 -0.000003552 -0.000003676 -0.000002873 -0.000000518 0.000001530 -0.000000233 -0.000001246 0.000001000 0.000006864 -0.000003592 0.000000401 0.000002591 -0.000008193 -0.000000602 -0.000000373 -0.000001054 0.000002800 0.000000120 0.000000876 0.000001920 0.000000492 -0.000001057 0.000001864 -0.000001643 0.000000609 -0.000003607 0.000000978 0.000000538 0.000002392 0.000003027 0.000002472 0.000005834 0.000001754 -0.000001185 -0.000000928 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CIBELES2-307 PAULAPLA Optimization myclobutanil CONF3 gas EM64L-G16RevC.01 105 C1[X(C15H17ClN4)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization myclobutanil CONF3 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 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/myclobutanil/gas/CONF3/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 13 13 14 14 15 15 15 16 16 17 17 18 20 19 3 8 18 20 18 20 12 7 8 10 12 9 21 22 23 24 11 25 26 13 14 15 27 28 16 29 17 30 31 32 33 19 34 19 35 36 37 1.7562 1.3607 1.4477 1.3539 1.323 1.3186 1.3622 1.153 1.5566 1.5756 1.5348 1.4716 1.5315 1.0889 1.0952 1.0905 1.0907 1.536 1.0952 1.0954 1.3969 1.3997 1.5333 1.0967 1.095 1.3934 1.0837 1.3906 1.0824 1.0935 1.0931 1.095 1.3899 1.0823 1.3915 1.0822 1.0791 1.0793 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 3 3 8 2 18 7 7 7 8 8 10 6 6 6 9 9 21 2 2 2 6 6 23 7 7 7 11 11 25 6 6 13 9 9 9 15 15 27 10 10 16 10 10 17 11 11 11 31 31 32 13 13 19 14 14 19 2 2 4 1 1 16 3 3 4 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 8 18 18 20 20 8 10 12 10 12 12 9 21 22 21 22 22 6 23 24 23 24 24 11 25 26 25 26 26 13 14 14 15 27 28 27 28 28 16 29 29 17 30 30 31 32 33 32 33 33 19 34 34 19 35 35 4 36 36 16 17 17 4 37 37 121.8736 109.3119 128.7085 102.5095 102.7861 110.5492 113.19 107.8043 109.7579 104.5854 110.5927 114.3311 107.8038 107.6924 111.2208 109.6231 105.7599 113.9313 107.2958 108.3686 109.0664 109.3898 108.6581 112.9355 109.2252 109.6234 109.2213 109.1704 106.4573 121.751 119.767 118.4135 113.9829 109.3685 108.3228 109.6724 109.0695 106.1193 121.1196 120.1739 118.703 121.1315 120.4676 118.3989 112.0236 111.0422 110.8458 107.2917 107.7506 107.6905 119.2527 120.5446 120.2022 119.2723 120.5176 120.2092 110.4177 122.837 126.7447 119.6404 119.5493 120.8103 114.9724 121.6692 123.356 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A66 A67 5 5 12 12 6 6 25 25 -1 -2 181.0417 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.9582 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 8 18 3 3 3 18 18 18 3 3 8 8 2 2 20 20 18 18 8 8 8 10 10 10 12 12 12 7 7 7 10 10 10 12 12 12 7 7 8 8 12 12 6 6 6 21 21 21 22 22 22 7 7 7 25 25 25 26 26 26 6 6 14 14 6 6 13 13 9 9 9 27 27 27 28 28 28 10 10 29 29 10 10 30 30 13 13 34 34 14 14 35 35 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 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-57.7329 -179.479 64.2337 58.8678 -62.8784 -179.1657 65.7231 -57.4345 -172.6754 -172.5285 64.3139 -50.9271 -56.4979 -179.6555 65.1036 -177.0208 3.6724 -0.0381 -179.3448 176.9623 -2.5114 -0.082 -179.5557 -64.3713 175.6842 56.0222 58.6208 -61.3237 179.0144 174.4413 54.4968 -65.1652 0.1318 -179.6151 179.4485 -0.2984 0.1058 -179.5496 179.5902 -0.0652 179.9396 -0.1075 -0.3126 179.6402 179.9434 -0.0095 -0.4001 179.647 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00141 0.00216 0.00320 0.00356 0.00465 0.00516 0.00631 0.00900 0.01590 0.01740 0.01783 0.02165 0.02274 0.02313 0.02540 0.02651 0.02834 0.02981 0.03457 0.03706 0.03835 0.03870 0.03925 0.03999 0.04157 0.04318 0.04589 0.04653 0.05377 0.05637 0.05797 0.05991 0.06735 0.07196 0.07207 0.07319 0.07670 0.08009 0.08317 0.08549 0.10304 0.10870 0.11163 0.11407 0.11634 0.11815 0.12088 0.12163 0.12334 0.12947 0.13379 0.14049 0.15973 0.16104 0.17321 0.17982 0.18619 0.19043 0.19779 0.19974 0.21608 0.22093 0.22315 0.22782 0.23561 0.25366 0.25870 0.25984 0.26192 0.27876 0.28791 0.29730 0.30920 0.31586 0.32142 0.32215 0.32482 0.32679 0.32907 0.33093 0.33166 0.33397 0.33860 0.33958 0.34107 0.34516 0.34757 0.35689 0.36021 0.36085 0.36219 0.36649 0.36957 0.37092 0.40510 0.41294 0.41734 0.43029 0.46383 0.46535 0.46808 0.50631 0.50880 0.60157 1.24672 Angle between quadratic step and forces= 74.59 degrees. 1 2 0.00056559 0.00000014 0.00000009 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 3.31875 2.57126 2.73575 2.55847 2.50009 2.49170 2.57416 2.17882 2.94150 2.97750 2.90035 2.78098 2.89418 2.05775 2.06956 2.06076 2.06105 2.90264 2.06966 2.06993 2.63985 2.64508 2.89748 2.07253 2.06932 2.63321 2.04791 2.62776 2.04553 2.06633 2.06574 2.06934 2.62651 2.04532 2.62958 2.04502 2.03923 2.03952 2.12709 1.90785 2.24639 1.78913 1.79396 1.92945 1.97554 1.88154 1.91564 1.82536 1.93021 1.99545 1.88153 1.87959 1.94117 1.91328 1.84586 1.98848 1.87267 1.89139 1.90357 1.90921 1.89644 1.97110 1.90634 1.91329 1.90627 1.90538 1.85803 2.12496 2.09033 2.06671 1.98938 1.90884 1.89059 1.91414 1.90362 1.85213 2.11393 2.09743 2.07176 2.11414 2.10256 2.06645 1.95518 1.93805 1.93463 1.87259 1.88060 1.87955 2.08135 2.10390 2.09792 2.08169 2.10343 2.09805 1.92715 2.14391 2.21211 2.08812 2.08653 2.10854 2.00665 2.12353 2.15297 3.15977 3.10596 -3.08859 -0.00702 1.34948 -2.82481 -0.78001 -1.71950 0.38940 2.43420 0.00932 -3.12737 3.08558 -0.05110 0.00273 -3.12922 -0.00708 3.12937 0.00264 3.13441 -3.11166 1.00340 -0.98096 1.01436 -1.15377 -3.13813 -1.12624 2.98882 1.00446 -1.24636 2.94528 0.87327 0.94500 -1.14655 3.06463 3.01603 0.92449 -1.14752 -2.43115 0.76380 1.68730 -1.40093 -0.31782 2.87713 3.13960 1.01473 -1.01486 -1.00763 -3.13250 1.12109 1.02744 -1.09743 -3.12703 1.14708 -1.00242 -3.01375 -3.01119 1.12249 -0.88884 -0.98607 -3.13558 1.13627 -3.08960 0.06410 -0.00067 -3.13016 3.08858 -0.04383 -0.00143 -3.13384 -1.12349 3.06627 0.97777 1.02313 -1.07030 3.12439 3.04457 0.95115 -1.13735 0.00230 -3.13488 3.13197 -0.00521 0.00185 -3.13373 3.13444 -0.00114 3.14054 -0.00188 -0.00546 3.13531 3.14060 -0.00017 -0.00698 3.13543 0.00003 0.00001 0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00002 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00017 0.00002 0.00009 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00006 0.00003 0.00001 0.00002 -0.00001 -0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00005 -0.00001 -0.00001 0.00003 0.00001 0.00003 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00007 -0.00001 -0.00005 -0.00001 -0.00001 -0.00001 0.00003 0.00006 -0.00006 0.00003 -0.00004 0.00000 0.00002 -0.00000 -0.00003 -0.00001 0.00001 -0.00001 -0.00005 -0.00000 -0.00002 0.00003 0.00006 -0.00003 0.00004 -0.00003 0.00002 -0.00002 0.00002 -0.00004 -0.00000 0.00004 -0.00003 -0.00002 0.00001 -0.00001 0.00004 0.00002 -0.00002 -0.00004 0.00006 -0.00001 -0.00004 0.00005 -0.00002 -0.00001 -0.00002 0.00004 0.00001 0.00001 -0.00005 0.00005 0.00000 -0.00004 0.00003 0.00001 0.00001 -0.00006 0.00004 -0.00003 -0.00004 0.00007 0.00001 -0.00002 0.00001 0.00023 -0.00008 -0.00014 0.00001 0.00011 0.00004 0.00008 -0.00008 -0.00014 -0.00010 -0.00003 0.00004 0.00014 0.00021 0.00002 -0.00001 0.00004 -0.00004 -0.00003 -0.00000 -0.00020 -0.00018 -0.00020 -0.00013 -0.00011 -0.00014 -0.00014 -0.00012 -0.00015 0.00038 0.00047 0.00039 0.00037 0.00045 0.00037 0.00030 0.00039 0.00031 0.00025 0.00025 0.00029 0.00029 0.00032 0.00032 -0.00036 -0.00039 -0.00043 -0.00035 -0.00038 -0.00042 -0.00035 -0.00039 -0.00042 -0.00042 -0.00037 -0.00039 -0.00037 -0.00032 -0.00034 -0.00035 -0.00029 -0.00032 0.00005 0.00004 0.00005 0.00004 -0.00007 0.00002 -0.00007 0.00002 -0.00021 -0.00024 -0.00023 -0.00027 -0.00030 -0.00029 -0.00023 -0.00026 -0.00025 -0.00004 -0.00003 -0.00003 -0.00002 0.00008 0.00001 -0.00001 -0.00009 0.00002 0.00006 0.00000 0.00004 -0.00004 -0.00008 0.00004 -0.00000 0.00017 0.00002 0.00009 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00006 0.00003 0.00001 0.00002 -0.00001 -0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00005 -0.00001 -0.00001 0.00003 0.00001 0.00003 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00007 -0.00001 -0.00005 -0.00001 -0.00001 -0.00001 0.00003 0.00006 -0.00006 0.00003 -0.00004 0.00000 0.00002 -0.00000 -0.00003 -0.00001 0.00001 -0.00001 -0.00005 -0.00000 -0.00002 0.00003 0.00006 -0.00003 0.00004 -0.00003 0.00002 -0.00002 0.00002 -0.00004 -0.00000 0.00004 -0.00003 -0.00002 0.00001 -0.00001 0.00004 0.00002 -0.00002 -0.00004 0.00006 -0.00001 -0.00004 0.00005 -0.00002 -0.00001 -0.00002 0.00004 0.00001 0.00001 -0.00005 0.00005 0.00000 -0.00004 0.00003 0.00001 0.00001 -0.00006 0.00004 -0.00003 -0.00004 0.00007 0.00001 -0.00002 0.00001 0.00023 -0.00008 -0.00014 0.00001 0.00011 0.00004 0.00008 -0.00008 -0.00014 -0.00010 -0.00003 0.00004 0.00014 0.00021 0.00002 -0.00001 0.00004 -0.00004 -0.00003 -0.00000 -0.00020 -0.00018 -0.00020 -0.00013 -0.00011 -0.00014 -0.00014 -0.00012 -0.00015 0.00038 0.00047 0.00039 0.00037 0.00045 0.00037 0.00030 0.00039 0.00031 0.00025 0.00025 0.00029 0.00029 0.00032 0.00032 -0.00036 -0.00039 -0.00043 -0.00035 -0.00038 -0.00042 -0.00035 -0.00039 -0.00042 -0.00042 -0.00037 -0.00039 -0.00037 -0.00032 -0.00034 -0.00035 -0.00029 -0.00032 0.00005 0.00004 0.00005 0.00004 -0.00007 0.00002 -0.00007 0.00002 -0.00021 -0.00024 -0.00023 -0.00027 -0.00030 -0.00029 -0.00023 -0.00026 -0.00025 -0.00004 -0.00003 -0.00003 -0.00002 0.00008 0.00001 -0.00001 -0.00009 0.00002 0.00006 0.00000 0.00004 -0.00004 -0.00008 0.00004 -0.00000 3.31892 2.57128 2.73584 2.55845 2.50009 2.49169 2.57414 2.17882 2.94151 2.97756 2.90038 2.78100 2.89420 2.05774 2.06956 2.06074 2.06105 2.90265 2.06967 2.06992 2.63987 2.64506 2.89753 2.07252 2.06932 2.63324 2.04792 2.62779 2.04555 2.06632 2.06574 2.06934 2.62652 2.04531 2.62957 2.04501 2.03924 2.03953 2.12716 1.90784 2.24634 1.78912 1.79395 1.92944 1.97556 1.88160 1.91558 1.82539 1.93017 1.99546 1.88155 1.87958 1.94114 1.91328 1.84587 1.98846 1.87262 1.89138 1.90355 1.90924 1.89650 1.97107 1.90638 1.91326 1.90629 1.90536 1.85805 2.12491 2.09033 2.06675 1.98934 1.90882 1.89060 1.91413 1.90366 1.85215 2.11392 2.09739 2.07182 2.11413 2.10251 2.06651 1.95516 1.93805 1.93460 1.87263 1.88061 1.87956 2.08130 2.10395 2.09793 2.08165 2.10346 2.09805 1.92717 2.14385 2.21215 2.08809 2.08649 2.10861 2.00666 2.12350 2.15298 3.16000 3.10587 -3.08874 -0.00702 1.34959 -2.82477 -0.77992 -1.71957 0.38925 2.43410 0.00929 -3.12732 3.08572 -0.05089 0.00275 -3.12923 -0.00704 3.12933 0.00260 3.13440 -3.11186 1.00322 -0.98117 1.01423 -1.15388 -3.13827 -1.12637 2.98870 1.00432 -1.24598 2.94574 0.87366 0.94537 -1.14610 3.06501 3.01634 0.92487 -1.14721 -2.43090 0.76406 1.68759 -1.40064 -0.31750 2.87745 3.13925 1.01434 -1.01529 -1.00798 -3.13288 1.12067 1.02708 -1.09782 -3.12746 1.14666 -1.00279 -3.01414 -3.01157 1.12217 -0.88919 -0.98642 -3.13587 1.13596 -3.08955 0.06414 -0.00062 -3.13012 3.08850 -0.04381 -0.00150 -3.13381 -1.12370 3.06602 0.97754 1.02285 -1.07060 3.12410 3.04434 0.95089 -1.13760 0.00226 -3.13490 3.13193 -0.00522 0.00193 -3.13373 3.13443 -0.00122 3.14056 -0.00182 -0.00545 3.13536 3.14057 -0.00025 -0.00694 3.13543 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000006 0.002463 0.000566 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.449332e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1645.8403841332 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0434676269 0.000000 6.509241 0.000000 7.211990 1.360654 0.000000 6.334489 2.194797 2.264406 0.000000 7.498963 4.765646 5.605178 6.835057 0.000000 6.084298 2.535544 3.247849 4.480668 2.624112 0.000000 6.864287 3.160027 3.217119 4.960483 3.434701 1.556574 0.000000 6.733539 1.447698 2.455101 3.603450 3.366384 1.575625 2.574351 0.000000 6.843774 4.574185 4.608051 6.195756 3.772348 2.594788 1.531532 3.968775 0.000000 4.550856 2.964761 3.784885 4.313415 3.490993 1.534797 2.580704 2.544242 3.106945 0.000000 7.976042 5.554842 5.236893 7.016131 5.071788 3.963096 2.557028 5.129552 1.536010 4.532648 0.000000 6.771714 3.733262 4.544198 5.778284 1.152981 1.471634 2.447339 2.411665 3.030767 2.471872 4.424776 0.000000 4.019834 4.020633 5.036056 5.222772 3.503865 2.561948 3.787624 3.445831 4.054595 1.396950 5.551917 2.823149 0.000000 4.017585 3.061372 3.540434 3.754283 4.832814 2.539279 3.015492 3.270570 3.457509 1.399716 4.604572 3.762066 2.402393 0.000000 7.929040 5.562439 4.952895 6.601849 6.246349 4.581909 3.150083 5.535589 2.573873 4.939437 1.533279 5.418192 6.113167 4.572732 0.000000 2.725878 4.908216 5.879266 5.615704 4.830573 3.845790 4.935917 4.625525 5.044560 2.430059 6.453746 4.210587 1.393433 2.783403 6.842137 0.000000 2.725982 4.150272 4.650204 4.270846 5.870974 3.828434 4.365692 4.492610 4.574466 2.430105 5.653217 4.892383 2.783615 1.390552 5.499023 2.418541 0.000000 5.946174 1.353883 2.214233 1.318553 5.666997 3.499502 4.308323 2.525915 5.587858 3.385809 6.623271 4.663712 4.182408 3.216494 6.498176 4.738681 3.903292 0.000000 1.756205 4.950294 5.706594 5.188173 5.858711 4.328283 5.157448 5.043172 5.251816 2.794651 6.487774 5.060414 2.401304 2.400457 6.566692 1.389891 1.391514 4.607657 0.000000 7.066080 2.093206 1.322992 1.362186 6.734056 4.285566 4.350044 3.488135 5.616681 4.444372 6.200934 5.647186 5.605618 3.868260 5.674364 6.192126 4.663212 2.095026 5.777663 0.000000 6.776591 2.799192 2.488134 4.270095 4.433819 2.155264 1.088914 2.752027 2.176836 2.846022 2.805370 3.373846 4.210563 2.785346 2.823210 5.192024 4.111377 3.877204 5.140223 3.503984 0.000000 7.911550 3.480830 3.421094 5.430118 3.418617 2.158345 1.095166 2.741992 2.161375 3.498828 2.792090 2.637380 4.620307 4.045753 3.517446 5.864528 5.418247 4.775932 6.185127 4.688461 1.741530 0.000000 6.644652 2.055181 3.302697 3.909838 3.311074 2.189606 3.503589 1.090509 4.761856 2.815836 6.043867 2.573685 3.291693 3.717243 6.535460 4.419680 4.744269 2.649878 5.026289 4.127223 3.782899 3.681812 0.000000 7.803430 2.068940 2.646799 4.209186 3.451889 2.193896 2.725291 1.090661 4.178243 3.484648 5.144259 2.685406 4.396320 4.206076 5.621289 5.645997 5.495124 3.287744 6.096939 3.840028 2.964564 2.441518 1.771937 0.000000 7.194654 5.140209 5.363124 6.937603 3.122407 2.819791 2.156326 4.258946 1.095218 3.424814 2.160206 2.683424 4.071960 4.106687 3.500621 5.142265 5.169370 6.172732 5.604114 6.447814 3.070250 2.503663 4.892145 4.402194 0.000000 5.902464 4.723952 4.841731 6.087956 4.214906 2.826101 2.161524 4.283879 1.095360 2.748997 2.159658 3.416462 3.589849 2.863450 2.788890 4.343201 3.760956 5.522333 4.405085 5.662928 2.538636 3.065472 4.985761 4.735046 1.754721 0.000000 8.896894 5.740826 5.356570 7.350075 5.073717 4.239610 2.778798 5.217538 2.163219 5.115464 1.096733 4.542287 6.158083 5.335674 2.164708 7.196140 6.500446 6.934486 7.335025 6.433854 3.107969 2.564636 6.153585 5.000685 2.514239 3.063804 0.000000 8.233854 6.533264 6.287277 7.975246 5.506485 4.736132 3.480576 6.037323 2.148481 5.148705 1.095038 5.006843 5.990361 5.244801 2.155727 6.793933 6.142107 7.553701 6.852659 7.218186 3.823577 3.745034 6.880942 6.094523 2.411674 2.502575 1.751798 0.000000 4.862807 4.483697 5.585622 5.928791 2.811140 2.774761 4.101058 3.601938 4.353916 2.155860 5.887891 2.455203 1.083708 3.391156 6.666894 2.136952 3.867178 4.765038 3.376891 6.290803 4.730075 4.751053 3.257790 4.412341 4.108669 4.077270 6.368431 6.278621 0.000000 4.856023 2.808277 2.863280 3.383468 5.270313 2.740248 2.733944 3.291604 3.322023 2.160413 4.194390 4.138468 3.391447 1.082448 3.888527 3.865644 2.130046 3.133255 3.373089 3.168749 2.138044 3.704487 3.986698 4.063937 4.184498 2.887262 4.877520 4.960926 4.299031 0.000000 7.989542 4.841834 4.057257 5.793636 6.246609 4.318563 2.896005 4.991288 2.891230 4.796437 2.191796 5.326686 6.097442 4.365607 1.093452 6.881335 5.394457 5.792653 6.570849 4.755405 2.271165 3.172733 6.044428 5.017578 3.898666 3.207731 2.520237 3.079266 6.682732 3.511257 0.000000 8.876055 6.540439 5.815436 7.503339 7.157728 5.629875 4.150700 6.537891 3.516964 6.030657 2.179343 6.396016 7.187798 5.638759 1.093144 7.894717 6.505473 7.487703 7.583894 6.490964 3.829012 4.357592 7.559094 6.531980 4.318641 3.773036 2.522535 2.469852 7.721048 4.921243 1.761016 0.000000 7.131484 5.675922 5.158120 6.485747 6.529109 4.716587 3.501911 5.760058 2.810731 4.722271 2.178313 5.646850 5.817273 4.138179 1.095049 6.344289 4.839864 6.429891 5.910634 5.704376 3.106946 4.136522 6.695103 6.041210 3.774357 2.579703 3.079156 2.535826 6.493089 3.517221 1.767732 1.766806 0.000000 2.864539 5.834185 6.881227 6.522355 5.247857 4.715822 5.873250 5.457177 5.904997 3.410763 7.332561 4.830040 2.155467 3.865723 7.813198 1.082337 3.397980 5.602666 2.148667 7.186915 6.214106 6.753128 5.098012 6.451832 5.860372 5.213018 8.063729 7.586883 2.464032 4.947934 7.907301 8.851457 7.306948 0.000000 2.864115 4.670323 4.935290 4.345554 6.877610 4.690715 5.011066 5.253303 5.187100 3.410877 6.054387 5.860491 3.865776 2.152454 5.632102 3.397624 1.082179 4.303102 2.150070 4.707165 4.560528 6.057648 5.587187 6.213777 5.907989 4.343445 6.942666 6.535180 4.949326 2.454987 5.495689 6.554158 4.860434 4.289286 0.000000 5.542637 2.140545 3.241402 2.146050 5.611321 3.760587 4.862412 2.853559 6.053785 3.422403 7.242924 4.713003 3.857640 3.452735 7.250914 4.281797 3.915432 1.079113 4.298616 3.153175 4.611028 5.373745 2.560529 3.726229 6.508862 5.908113 7.596430 8.105555 4.360602 3.688032 6.640825 8.282603 7.119178 5.005715 4.433179 0.000000 7.720792 3.133652 2.101053 2.153389 7.660300 5.182377 5.003341 4.476068 6.174895 5.346927 6.530711 6.565858 6.555438 4.620523 5.781049 7.083116 5.326658 3.136127 6.537480 1.079269 4.039359 5.292012 5.176277 4.711994 7.088441 6.226548 6.742325 7.545708 7.284533 3.780036 4.796214 6.463532 5.818650 8.098930 5.184121 4.165237 0.000000 C15H17ClN4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3342183 0.2312356 0.1969076 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 550 RedAO= T EigKep= 1.00D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 6.01D-07 NBFU= 548 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 567 567 567 567 567 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1261.29019030175 -1261.29019030 1 1.256702295996e+03 -6.244874896203e+03 2.081085493400e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830489951 LenY= 2830164481 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11426 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 840000000 NMat= 111 IRICut= 277 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= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 82.85% of shell-pairs survive, threshold= 0.20 IRatSp=83. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 3.59D-14 1.00D-09 XBig12= 2.26D+02 5.42D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 3.59D-14 1.00D-09 XBig12= 6.20D+01 1.57D+00. 111 vectors produced by pass 2 Test12= 3.59D-14 1.00D-09 XBig12= 6.13D-01 7.26D-02. 111 vectors produced by pass 3 Test12= 3.59D-14 1.00D-09 XBig12= 3.54D-03 4.10D-03. 111 vectors produced by pass 4 Test12= 3.59D-14 1.00D-09 XBig12= 8.61D-06 2.54D-04. 101 vectors produced by pass 5 Test12= 3.59D-14 1.00D-09 XBig12= 1.26D-08 7.88D-06. 34 vectors produced by pass 6 Test12= 3.59D-14 1.00D-09 XBig12= 1.59D-11 3.51D-07. 3 vectors produced by pass 7 Test12= 3.59D-14 1.00D-09 XBig12= 1.95D-14 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 693 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 235.190 1.459 179.431 -6.779 -22.726 199.549 345.802 1.552 258.517 -12.957 -51.973 328.154 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT79797.400S Tue Jul 27 12:25:55 2021 -2.69423157e-01 5.01891292e-02 -2.97872450e-01 2.35189968e+02 1.45888060e+00 1.79431038e+02 -6.77881169e+00 -2.27260732e+01 1.99549237e+02 -2.5367 -0.0003 0.0013 0.0015 2.4522 4.7550 24.9120 31.7180 37.3556 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.9089 31.7098 37.3491 59.6042 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-0.000006958 0.000004648 0.000009398 -0.000003742 0.000008622 -0.000003438 -0.000007186 -0.000013854 0.000000456 -0.000011918 0.000024244 0.000002558 0.000005803 0.000006860 -0.000011678 0.000004229 -0.000010562 0.000009600 0.000005778 0.000005724 0.000004690 0.000023007 0.000004713 0.000008733 -0.000006420 0.000004838 0.000009495 0.000000515 0.000006492 -0.000006185 -0.000005202 -0.000015167 -0.000013320 0.000008979 0.000012935 -0.000018252 0.000003951 -0.000007082 0.000003679 -0.000005769 -0.000015180 0.000032194 -0.000024803 -0.000005251 -0.000011170 -0.000002963 0.000010043 0.000002562 -0.000000086 0.000001057 0.000000908 0.000002722 0.000000834 -0.000002097 0.000005019 -0.000007041 0.000000818 -0.000001620 0.000000444 -0.000000263 0.000001099 0.000001074 0.000003364 -0.000003551 -0.000003676 -0.000002873 -0.000000518 0.000001531 -0.000000233 -0.000001246 0.000001000 0.000006865 -0.000003593 0.000000401 0.000002591 -0.000008194 -0.000000602 -0.000000373 -0.000001054 0.000002800 0.000000120 0.000000876 0.000001920 0.000000492 -0.000001057 0.000001864 -0.000001642 0.000000607 -0.000003609 0.000000978 0.000000537 0.000002392 0.000003026 0.000002472 0.000005836 0.000001754 -0.000001185 -0.000000929 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 27-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C15H17ClN4)] 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 0 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/myclobutanil/gas/CONF3/opt-b3 #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 myclobutanil CONF3 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 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1645.8403841332 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0434676269 0.000000 6.509241 0.000000 7.211990 1.360654 0.000000 6.334489 2.194797 2.264406 0.000000 7.498963 4.765646 5.605178 6.835057 0.000000 6.084298 2.535544 3.247849 4.480668 2.624112 0.000000 6.864287 3.160027 3.217119 4.960483 3.434701 1.556574 0.000000 6.733539 1.447698 2.455101 3.603450 3.366384 1.575625 2.574351 0.000000 6.843774 4.574185 4.608051 6.195756 3.772348 2.594788 1.531532 3.968775 0.000000 4.550856 2.964761 3.784885 4.313415 3.490993 1.534797 2.580704 2.544242 3.106945 0.000000 7.976042 5.554842 5.236893 7.016131 5.071788 3.963096 2.557028 5.129552 1.536010 4.532648 0.000000 6.771714 3.733262 4.544198 5.778284 1.152981 1.471634 2.447339 2.411665 3.030767 2.471872 4.424776 0.000000 4.019834 4.020633 5.036056 5.222772 3.503865 2.561948 3.787624 3.445831 4.054595 1.396950 5.551917 2.823149 0.000000 4.017585 3.061372 3.540434 3.754283 4.832814 2.539279 3.015492 3.270570 3.457509 1.399716 4.604572 3.762066 2.402393 0.000000 7.929040 5.562439 4.952895 6.601849 6.246349 4.581909 3.150083 5.535589 2.573873 4.939437 1.533279 5.418192 6.113167 4.572732 0.000000 2.725878 4.908216 5.879266 5.615704 4.830573 3.845790 4.935917 4.625525 5.044560 2.430059 6.453746 4.210587 1.393433 2.783403 6.842137 0.000000 2.725982 4.150272 4.650204 4.270846 5.870974 3.828434 4.365692 4.492610 4.574466 2.430105 5.653217 4.892383 2.783615 1.390552 5.499023 2.418541 0.000000 5.946174 1.353883 2.214233 1.318553 5.666997 3.499502 4.308323 2.525915 5.587858 3.385809 6.623271 4.663712 4.182408 3.216494 6.498176 4.738681 3.903292 0.000000 1.756205 4.950294 5.706594 5.188173 5.858711 4.328283 5.157448 5.043172 5.251816 2.794651 6.487774 5.060414 2.401304 2.400457 6.566692 1.389891 1.391514 4.607657 0.000000 7.066080 2.093206 1.322992 1.362186 6.734056 4.285566 4.350044 3.488135 5.616681 4.444372 6.200934 5.647186 5.605618 3.868260 5.674364 6.192126 4.663212 2.095026 5.777663 0.000000 6.776591 2.799192 2.488134 4.270095 4.433819 2.155264 1.088914 2.752027 2.176836 2.846022 2.805370 3.373846 4.210563 2.785346 2.823210 5.192024 4.111377 3.877204 5.140223 3.503984 0.000000 7.911550 3.480830 3.421094 5.430118 3.418617 2.158345 1.095166 2.741992 2.161375 3.498828 2.792090 2.637380 4.620307 4.045753 3.517446 5.864528 5.418247 4.775932 6.185127 4.688461 1.741530 0.000000 6.644652 2.055181 3.302697 3.909838 3.311074 2.189606 3.503589 1.090509 4.761856 2.815836 6.043867 2.573685 3.291693 3.717243 6.535460 4.419680 4.744269 2.649878 5.026289 4.127223 3.782899 3.681812 0.000000 7.803430 2.068940 2.646799 4.209186 3.451889 2.193896 2.725291 1.090661 4.178243 3.484648 5.144259 2.685406 4.396320 4.206076 5.621289 5.645997 5.495124 3.287744 6.096939 3.840028 2.964564 2.441518 1.771937 0.000000 7.194654 5.140209 5.363124 6.937603 3.122407 2.819791 2.156326 4.258946 1.095218 3.424814 2.160206 2.683424 4.071960 4.106687 3.500621 5.142265 5.169370 6.172732 5.604114 6.447814 3.070250 2.503663 4.892145 4.402194 0.000000 5.902464 4.723952 4.841731 6.087956 4.214906 2.826101 2.161524 4.283879 1.095360 2.748997 2.159658 3.416462 3.589849 2.863450 2.788890 4.343201 3.760956 5.522333 4.405085 5.662928 2.538636 3.065472 4.985761 4.735046 1.754721 0.000000 8.896894 5.740826 5.356570 7.350075 5.073717 4.239610 2.778798 5.217538 2.163219 5.115464 1.096733 4.542287 6.158083 5.335674 2.164708 7.196140 6.500446 6.934486 7.335025 6.433854 3.107969 2.564636 6.153585 5.000685 2.514239 3.063804 0.000000 8.233854 6.533264 6.287277 7.975246 5.506485 4.736132 3.480576 6.037323 2.148481 5.148705 1.095038 5.006843 5.990361 5.244801 2.155727 6.793933 6.142107 7.553701 6.852659 7.218186 3.823577 3.745034 6.880942 6.094523 2.411674 2.502575 1.751798 0.000000 4.862807 4.483697 5.585622 5.928791 2.811140 2.774761 4.101058 3.601938 4.353916 2.155860 5.887891 2.455203 1.083708 3.391156 6.666894 2.136952 3.867178 4.765038 3.376891 6.290803 4.730075 4.751053 3.257790 4.412341 4.108669 4.077270 6.368431 6.278621 0.000000 4.856023 2.808277 2.863280 3.383468 5.270313 2.740248 2.733944 3.291604 3.322023 2.160413 4.194390 4.138468 3.391447 1.082448 3.888527 3.865644 2.130046 3.133255 3.373089 3.168749 2.138044 3.704487 3.986698 4.063937 4.184498 2.887262 4.877520 4.960926 4.299031 0.000000 7.989542 4.841834 4.057257 5.793636 6.246609 4.318563 2.896005 4.991288 2.891230 4.796437 2.191796 5.326686 6.097442 4.365607 1.093452 6.881335 5.394457 5.792653 6.570849 4.755405 2.271165 3.172733 6.044428 5.017578 3.898666 3.207731 2.520237 3.079266 6.682732 3.511257 0.000000 8.876055 6.540439 5.815436 7.503339 7.157728 5.629875 4.150700 6.537891 3.516964 6.030657 2.179343 6.396016 7.187798 5.638759 1.093144 7.894717 6.505473 7.487703 7.583894 6.490964 3.829012 4.357592 7.559094 6.531980 4.318641 3.773036 2.522535 2.469852 7.721048 4.921243 1.761016 0.000000 7.131484 5.675922 5.158120 6.485747 6.529109 4.716587 3.501911 5.760058 2.810731 4.722271 2.178313 5.646850 5.817273 4.138179 1.095049 6.344289 4.839864 6.429891 5.910634 5.704376 3.106946 4.136522 6.695103 6.041210 3.774357 2.579703 3.079156 2.535826 6.493089 3.517221 1.767732 1.766806 0.000000 2.864539 5.834185 6.881227 6.522355 5.247857 4.715822 5.873250 5.457177 5.904997 3.410763 7.332561 4.830040 2.155467 3.865723 7.813198 1.082337 3.397980 5.602666 2.148667 7.186915 6.214106 6.753128 5.098012 6.451832 5.860372 5.213018 8.063729 7.586883 2.464032 4.947934 7.907301 8.851457 7.306948 0.000000 2.864115 4.670323 4.935290 4.345554 6.877610 4.690715 5.011066 5.253303 5.187100 3.410877 6.054387 5.860491 3.865776 2.152454 5.632102 3.397624 1.082179 4.303102 2.150070 4.707165 4.560528 6.057648 5.587187 6.213777 5.907989 4.343445 6.942666 6.535180 4.949326 2.454987 5.495689 6.554158 4.860434 4.289286 0.000000 5.542637 2.140545 3.241402 2.146050 5.611321 3.760587 4.862412 2.853559 6.053785 3.422403 7.242924 4.713003 3.857640 3.452735 7.250914 4.281797 3.915432 1.079113 4.298616 3.153175 4.611028 5.373745 2.560529 3.726229 6.508862 5.908113 7.596430 8.105555 4.360602 3.688032 6.640825 8.282603 7.119178 5.005715 4.433179 0.000000 7.720792 3.133652 2.101053 2.153389 7.660300 5.182377 5.003341 4.476068 6.174895 5.346927 6.530711 6.565858 6.555438 4.620523 5.781049 7.083116 5.326658 3.136127 6.537480 1.079269 4.039359 5.292012 5.176277 4.711994 7.088441 6.226548 6.742325 7.545708 7.284533 3.780036 4.796214 6.463532 5.818650 8.098930 5.184121 4.165237 0.000000 C15H17ClN4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3342183 0.2312356 0.1969076 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 550 RedAO= T EigKep= 1.00D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 6.01D-07 NBFU= 548 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 567 567 567 567 567 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1261.29019030183 -1261.29019030 1 1.256702295930e+03 -6.244874896372e+03 2.081085493634e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830489951 LenY= 2830164481 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT542.100S Tue Jul 27 12:26:30 2021 GINC-CIBELES2-307 PAULAPLA 27-Jul-2021 0 Wavefunction myclobutanil CONF3 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1261.2901903 RMSD=2.208e-09 Dipole=0.192203,-0.0579446,-0.3514772 Quadrupole=-2.5675013,2.364108,0.2033934,1.7590201,-10.3468381,-1.6902916 PG=C01 [X(C15H17Cl1N4)] 0 -3.1112431335 3.4827980964 0.5996128091 0 -0.5107834051 -2.3796260644 -0.5138551563 0 -0.0107463709 -2.5851645602 -1.7624933022 0 -2.2555382027 -2.2988544697 -1.8429298451 0 2.2711940329 -1.083491807 3.131967107 0 1.0910485498 -0.9128215967 0.7944273341 0 2.2009270327 -0.7729651345 -0.2879462232 0 0.3475089168 -2.2943252016 0.6488517096 0 3.0085520697 0.5253060531 -0.1995012344 0 0.0693145745 0.23204733 0.7638204651 0 4.0956876422 0.6287325793 -1.2796705947 0 1.7501774868 -0.9833571366 2.1083068993 0 -0.4261259813 0.8067368463 1.936739569 0 -0.435464574 0.6803847745 -0.4623104729 0 3.5474723471 0.727835103 -2.708160379 0 -1.3989724714 1.803480204 1.8951548829 0 -1.4081382904 1.6724696666 -0.5198175576 0 -1.8511055613 -2.2049435557 -0.5914517928 0 -1.8838941377 2.2283069739 0.6638259213 0 -1.0951783609 -2.5291781874 -2.518257414 0 1.729422476 -0.8781321958 -1.2638338545 0 2.8731372639 -1.6317937209 -0.1882696215 0 -0.2788562163 -2.4560039198 1.5267681925 0 1.0833405424 -3.097394683 0.5925308498 0 3.4749329738 0.5932629809 0.7891205726 0 2.3343671747 1.3844330522 -0.2842870856 0 4.7691375791 -0.2333583317 -1.2016400789 0 4.7072649592 1.5123203104 -1.0690677236 0 -0.0477848259 0.48863089 2.901151487 0 -0.0803564442 0.2530995975 -1.3912987965 0 3.0087729608 -0.1764657308 -3.0042701208 0 4.3555941581 0.875466486 -3.4293461458 0 2.8580801179 1.5733164223 -2.8031987347 0 -1.771799345 2.2467058504 2.8094877247 0 -1.7966698454 2.0065406696 -1.4729975921 0 -2.4671790306 -2.0126172497 0.2733891334 0 -1.0483032579 -2.6671433034 -3.5876447667 Gaussian 16 27-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C15H17ClN4)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/myclobutanil/gas/CONF3/opt-b3 #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 myclobutanil CONF3 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 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1645.8403841332 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0434676269 0.000000 6.509241 0.000000 7.211990 1.360654 0.000000 6.334489 2.194797 2.264406 0.000000 7.498963 4.765646 5.605178 6.835057 0.000000 6.084298 2.535544 3.247849 4.480668 2.624112 0.000000 6.864287 3.160027 3.217119 4.960483 3.434701 1.556574 0.000000 6.733539 1.447698 2.455101 3.603450 3.366384 1.575625 2.574351 0.000000 6.843774 4.574185 4.608051 6.195756 3.772348 2.594788 1.531532 3.968775 0.000000 4.550856 2.964761 3.784885 4.313415 3.490993 1.534797 2.580704 2.544242 3.106945 0.000000 7.976042 5.554842 5.236893 7.016131 5.071788 3.963096 2.557028 5.129552 1.536010 4.532648 0.000000 6.771714 3.733262 4.544198 5.778284 1.152981 1.471634 2.447339 2.411665 3.030767 2.471872 4.424776 0.000000 4.019834 4.020633 5.036056 5.222772 3.503865 2.561948 3.787624 3.445831 4.054595 1.396950 5.551917 2.823149 0.000000 4.017585 3.061372 3.540434 3.754283 4.832814 2.539279 3.015492 3.270570 3.457509 1.399716 4.604572 3.762066 2.402393 0.000000 7.929040 5.562439 4.952895 6.601849 6.246349 4.581909 3.150083 5.535589 2.573873 4.939437 1.533279 5.418192 6.113167 4.572732 0.000000 2.725878 4.908216 5.879266 5.615704 4.830573 3.845790 4.935917 4.625525 5.044560 2.430059 6.453746 4.210587 1.393433 2.783403 6.842137 0.000000 2.725982 4.150272 4.650204 4.270846 5.870974 3.828434 4.365692 4.492610 4.574466 2.430105 5.653217 4.892383 2.783615 1.390552 5.499023 2.418541 0.000000 5.946174 1.353883 2.214233 1.318553 5.666997 3.499502 4.308323 2.525915 5.587858 3.385809 6.623271 4.663712 4.182408 3.216494 6.498176 4.738681 3.903292 0.000000 1.756205 4.950294 5.706594 5.188173 5.858711 4.328283 5.157448 5.043172 5.251816 2.794651 6.487774 5.060414 2.401304 2.400457 6.566692 1.389891 1.391514 4.607657 0.000000 7.066080 2.093206 1.322992 1.362186 6.734056 4.285566 4.350044 3.488135 5.616681 4.444372 6.200934 5.647186 5.605618 3.868260 5.674364 6.192126 4.663212 2.095026 5.777663 0.000000 6.776591 2.799192 2.488134 4.270095 4.433819 2.155264 1.088914 2.752027 2.176836 2.846022 2.805370 3.373846 4.210563 2.785346 2.823210 5.192024 4.111377 3.877204 5.140223 3.503984 0.000000 7.911550 3.480830 3.421094 5.430118 3.418617 2.158345 1.095166 2.741992 2.161375 3.498828 2.792090 2.637380 4.620307 4.045753 3.517446 5.864528 5.418247 4.775932 6.185127 4.688461 1.741530 0.000000 6.644652 2.055181 3.302697 3.909838 3.311074 2.189606 3.503589 1.090509 4.761856 2.815836 6.043867 2.573685 3.291693 3.717243 6.535460 4.419680 4.744269 2.649878 5.026289 4.127223 3.782899 3.681812 0.000000 7.803430 2.068940 2.646799 4.209186 3.451889 2.193896 2.725291 1.090661 4.178243 3.484648 5.144259 2.685406 4.396320 4.206076 5.621289 5.645997 5.495124 3.287744 6.096939 3.840028 2.964564 2.441518 1.771937 0.000000 7.194654 5.140209 5.363124 6.937603 3.122407 2.819791 2.156326 4.258946 1.095218 3.424814 2.160206 2.683424 4.071960 4.106687 3.500621 5.142265 5.169370 6.172732 5.604114 6.447814 3.070250 2.503663 4.892145 4.402194 0.000000 5.902464 4.723952 4.841731 6.087956 4.214906 2.826101 2.161524 4.283879 1.095360 2.748997 2.159658 3.416462 3.589849 2.863450 2.788890 4.343201 3.760956 5.522333 4.405085 5.662928 2.538636 3.065472 4.985761 4.735046 1.754721 0.000000 8.896894 5.740826 5.356570 7.350075 5.073717 4.239610 2.778798 5.217538 2.163219 5.115464 1.096733 4.542287 6.158083 5.335674 2.164708 7.196140 6.500446 6.934486 7.335025 6.433854 3.107969 2.564636 6.153585 5.000685 2.514239 3.063804 0.000000 8.233854 6.533264 6.287277 7.975246 5.506485 4.736132 3.480576 6.037323 2.148481 5.148705 1.095038 5.006843 5.990361 5.244801 2.155727 6.793933 6.142107 7.553701 6.852659 7.218186 3.823577 3.745034 6.880942 6.094523 2.411674 2.502575 1.751798 0.000000 4.862807 4.483697 5.585622 5.928791 2.811140 2.774761 4.101058 3.601938 4.353916 2.155860 5.887891 2.455203 1.083708 3.391156 6.666894 2.136952 3.867178 4.765038 3.376891 6.290803 4.730075 4.751053 3.257790 4.412341 4.108669 4.077270 6.368431 6.278621 0.000000 4.856023 2.808277 2.863280 3.383468 5.270313 2.740248 2.733944 3.291604 3.322023 2.160413 4.194390 4.138468 3.391447 1.082448 3.888527 3.865644 2.130046 3.133255 3.373089 3.168749 2.138044 3.704487 3.986698 4.063937 4.184498 2.887262 4.877520 4.960926 4.299031 0.000000 7.989542 4.841834 4.057257 5.793636 6.246609 4.318563 2.896005 4.991288 2.891230 4.796437 2.191796 5.326686 6.097442 4.365607 1.093452 6.881335 5.394457 5.792653 6.570849 4.755405 2.271165 3.172733 6.044428 5.017578 3.898666 3.207731 2.520237 3.079266 6.682732 3.511257 0.000000 8.876055 6.540439 5.815436 7.503339 7.157728 5.629875 4.150700 6.537891 3.516964 6.030657 2.179343 6.396016 7.187798 5.638759 1.093144 7.894717 6.505473 7.487703 7.583894 6.490964 3.829012 4.357592 7.559094 6.531980 4.318641 3.773036 2.522535 2.469852 7.721048 4.921243 1.761016 0.000000 7.131484 5.675922 5.158120 6.485747 6.529109 4.716587 3.501911 5.760058 2.810731 4.722271 2.178313 5.646850 5.817273 4.138179 1.095049 6.344289 4.839864 6.429891 5.910634 5.704376 3.106946 4.136522 6.695103 6.041210 3.774357 2.579703 3.079156 2.535826 6.493089 3.517221 1.767732 1.766806 0.000000 2.864539 5.834185 6.881227 6.522355 5.247857 4.715822 5.873250 5.457177 5.904997 3.410763 7.332561 4.830040 2.155467 3.865723 7.813198 1.082337 3.397980 5.602666 2.148667 7.186915 6.214106 6.753128 5.098012 6.451832 5.860372 5.213018 8.063729 7.586883 2.464032 4.947934 7.907301 8.851457 7.306948 0.000000 2.864115 4.670323 4.935290 4.345554 6.877610 4.690715 5.011066 5.253303 5.187100 3.410877 6.054387 5.860491 3.865776 2.152454 5.632102 3.397624 1.082179 4.303102 2.150070 4.707165 4.560528 6.057648 5.587187 6.213777 5.907989 4.343445 6.942666 6.535180 4.949326 2.454987 5.495689 6.554158 4.860434 4.289286 0.000000 5.542637 2.140545 3.241402 2.146050 5.611321 3.760587 4.862412 2.853559 6.053785 3.422403 7.242924 4.713003 3.857640 3.452735 7.250914 4.281797 3.915432 1.079113 4.298616 3.153175 4.611028 5.373745 2.560529 3.726229 6.508862 5.908113 7.596430 8.105555 4.360602 3.688032 6.640825 8.282603 7.119178 5.005715 4.433179 0.000000 7.720792 3.133652 2.101053 2.153389 7.660300 5.182377 5.003341 4.476068 6.174895 5.346927 6.530711 6.565858 6.555438 4.620523 5.781049 7.083116 5.326658 3.136127 6.537480 1.079269 4.039359 5.292012 5.176277 4.711994 7.088441 6.226548 6.742325 7.545708 7.284533 3.780036 4.796214 6.463532 5.818650 8.098930 5.184121 4.165237 0.000000 C15H17ClN4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3342183 0.2312356 0.1969076 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 550 RedAO= T EigKep= 1.00D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 6.01D-07 NBFU= 548 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 567 567 567 567 567 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1261.29019030183 -1261.29019030 1 1.256702295930e+03 -6.244874896372e+03 2.081085493634e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830489951 LenY= 2830164481 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 5.0850 243.82 0.0024 0.000 74 77 -0.16059 75 77 -0.29396 75 78 0.17704 76 77 0.33037 76 78 0.48405 -1261.10331947 2 Singlet-A 5.5655 222.77 0.1451 0.000 75 77 0.15294 75 78 0.20178 76 77 0.54093 76 78 -0.33995 76 79 0.11070 3 Singlet-A 5.7851 214.32 0.0060 0.000 75 78 -0.10808 76 79 0.68806 4 Singlet-A 5.9158 209.58 0.0588 0.000 74 77 -0.48439 75 77 0.48978 76 78 0.13416 5 Singlet-A 5.9675 207.77 0.0019 0.000 73 77 0.19738 73 79 0.64327 6 Singlet-A 5.9988 206.68 0.0286 0.000 74 78 -0.47524 75 78 0.48781 76 77 -0.13105 7 Singlet-A 6.1354 202.08 0.0004 0.000 76 80 0.57121 76 82 0.34890 76 83 0.16027 8 Singlet-A 6.2556 198.20 0.0056 0.000 73 77 0.21414 74 79 0.18162 75 79 0.62977 9 Singlet-A 6.2598 198.06 0.0012 0.000 73 77 0.63234 73 78 0.12109 73 79 -0.19162 75 79 -0.19987 10 Singlet-A 6.3267 195.97 0.0006 0.000 73 77 -0.10644 73 78 0.69027 PT33506.800S Tue Jul 27 13:01:25 2021 GINC-CIBELES2-307 PAULAPLA 27-Jul-2021 0 Electronic spectrum myclobutanil CONF3 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1261.2901903 RMSD=1.883e-09 PG=C01 [X(C15H17Cl1N4)] 0 -3.1112431335 3.4827980964 0.5996128091 0 -0.5107834051 -2.3796260644 -0.5138551563 0 -0.0107463709 -2.5851645602 -1.7624933022 0 -2.2555382027 -2.2988544697 -1.8429298451 0 2.2711940329 -1.083491807 3.131967107 0 1.0910485498 -0.9128215967 0.7944273341 0 2.2009270327 -0.7729651345 -0.2879462232 0 0.3475089168 -2.2943252016 0.6488517096 0 3.0085520697 0.5253060531 -0.1995012344 0 0.0693145745 0.23204733 0.7638204651 0 4.0956876422 0.6287325793 -1.2796705947 0 1.7501774868 -0.9833571366 2.1083068993 0 -0.4261259813 0.8067368463 1.936739569 0 -0.435464574 0.6803847745 -0.4623104729 0 3.5474723471 0.727835103 -2.708160379 0 -1.3989724714 1.803480204 1.8951548829 0 -1.4081382904 1.6724696666 -0.5198175576 0 -1.8511055613 -2.2049435557 -0.5914517928 0 -1.8838941377 2.2283069739 0.6638259213 0 -1.0951783609 -2.5291781874 -2.518257414 0 1.729422476 -0.8781321958 -1.2638338545 0 2.8731372639 -1.6317937209 -0.1882696215 0 -0.2788562163 -2.4560039198 1.5267681925 0 1.0833405424 -3.097394683 0.5925308498 0 3.4749329738 0.5932629809 0.7891205726 0 2.3343671747 1.3844330522 -0.2842870856 0 4.7691375791 -0.2333583317 -1.2016400789 0 4.7072649592 1.5123203104 -1.0690677236 0 -0.0477848259 0.48863089 2.901151487 0 -0.0803564442 0.2530995975 -1.3912987965 0 3.0087729608 -0.1764657308 -3.0042701208 0 4.3555941581 0.875466486 -3.4293461458 0 2.8580801179 1.5733164223 -2.8031987347 0 -1.771799345 2.2467058504 2.8094877247 0 -1.7966698454 2.0065406696 -1.4729975921 0 -2.4671790306 -2.0126172497 0.2733891334 0 -1.0483032579 -2.6671433034 -3.5876447667 Gaussian 16 27-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C15H17ClN4)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/myclobutanil/gas/CONF3/opt-b3 #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 myclobutanil CONF3 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 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1061 A 941 A 941 1364 1061 76 76 1645.8403841332 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0434676269 0.000000 6.509241 0.000000 7.211990 1.360654 0.000000 6.334489 2.194797 2.264406 0.000000 7.498963 4.765646 5.605178 6.835057 0.000000 6.084298 2.535544 3.247849 4.480668 2.624112 0.000000 6.864287 3.160027 3.217119 4.960483 3.434701 1.556574 0.000000 6.733539 1.447698 2.455101 3.603450 3.366384 1.575625 2.574351 0.000000 6.843774 4.574185 4.608051 6.195756 3.772348 2.594788 1.531532 3.968775 0.000000 4.550856 2.964761 3.784885 4.313415 3.490993 1.534797 2.580704 2.544242 3.106945 0.000000 7.976042 5.554842 5.236893 7.016131 5.071788 3.963096 2.557028 5.129552 1.536010 4.532648 0.000000 6.771714 3.733262 4.544198 5.778284 1.152981 1.471634 2.447339 2.411665 3.030767 2.471872 4.424776 0.000000 4.019834 4.020633 5.036056 5.222772 3.503865 2.561948 3.787624 3.445831 4.054595 1.396950 5.551917 2.823149 0.000000 4.017585 3.061372 3.540434 3.754283 4.832814 2.539279 3.015492 3.270570 3.457509 1.399716 4.604572 3.762066 2.402393 0.000000 7.929040 5.562439 4.952895 6.601849 6.246349 4.581909 3.150083 5.535589 2.573873 4.939437 1.533279 5.418192 6.113167 4.572732 0.000000 2.725878 4.908216 5.879266 5.615704 4.830573 3.845790 4.935917 4.625525 5.044560 2.430059 6.453746 4.210587 1.393433 2.783403 6.842137 0.000000 2.725982 4.150272 4.650204 4.270846 5.870974 3.828434 4.365692 4.492610 4.574466 2.430105 5.653217 4.892383 2.783615 1.390552 5.499023 2.418541 0.000000 5.946174 1.353883 2.214233 1.318553 5.666997 3.499502 4.308323 2.525915 5.587858 3.385809 6.623271 4.663712 4.182408 3.216494 6.498176 4.738681 3.903292 0.000000 1.756205 4.950294 5.706594 5.188173 5.858711 4.328283 5.157448 5.043172 5.251816 2.794651 6.487774 5.060414 2.401304 2.400457 6.566692 1.389891 1.391514 4.607657 0.000000 7.066080 2.093206 1.322992 1.362186 6.734056 4.285566 4.350044 3.488135 5.616681 4.444372 6.200934 5.647186 5.605618 3.868260 5.674364 6.192126 4.663212 2.095026 5.777663 0.000000 6.776591 2.799192 2.488134 4.270095 4.433819 2.155264 1.088914 2.752027 2.176836 2.846022 2.805370 3.373846 4.210563 2.785346 2.823210 5.192024 4.111377 3.877204 5.140223 3.503984 0.000000 7.911550 3.480830 3.421094 5.430118 3.418617 2.158345 1.095166 2.741992 2.161375 3.498828 2.792090 2.637380 4.620307 4.045753 3.517446 5.864528 5.418247 4.775932 6.185127 4.688461 1.741530 0.000000 6.644652 2.055181 3.302697 3.909838 3.311074 2.189606 3.503589 1.090509 4.761856 2.815836 6.043867 2.573685 3.291693 3.717243 6.535460 4.419680 4.744269 2.649878 5.026289 4.127223 3.782899 3.681812 0.000000 7.803430 2.068940 2.646799 4.209186 3.451889 2.193896 2.725291 1.090661 4.178243 3.484648 5.144259 2.685406 4.396320 4.206076 5.621289 5.645997 5.495124 3.287744 6.096939 3.840028 2.964564 2.441518 1.771937 0.000000 7.194654 5.140209 5.363124 6.937603 3.122407 2.819791 2.156326 4.258946 1.095218 3.424814 2.160206 2.683424 4.071960 4.106687 3.500621 5.142265 5.169370 6.172732 5.604114 6.447814 3.070250 2.503663 4.892145 4.402194 0.000000 5.902464 4.723952 4.841731 6.087956 4.214906 2.826101 2.161524 4.283879 1.095360 2.748997 2.159658 3.416462 3.589849 2.863450 2.788890 4.343201 3.760956 5.522333 4.405085 5.662928 2.538636 3.065472 4.985761 4.735046 1.754721 0.000000 8.896894 5.740826 5.356570 7.350075 5.073717 4.239610 2.778798 5.217538 2.163219 5.115464 1.096733 4.542287 6.158083 5.335674 2.164708 7.196140 6.500446 6.934486 7.335025 6.433854 3.107969 2.564636 6.153585 5.000685 2.514239 3.063804 0.000000 8.233854 6.533264 6.287277 7.975246 5.506485 4.736132 3.480576 6.037323 2.148481 5.148705 1.095038 5.006843 5.990361 5.244801 2.155727 6.793933 6.142107 7.553701 6.852659 7.218186 3.823577 3.745034 6.880942 6.094523 2.411674 2.502575 1.751798 0.000000 4.862807 4.483697 5.585622 5.928791 2.811140 2.774761 4.101058 3.601938 4.353916 2.155860 5.887891 2.455203 1.083708 3.391156 6.666894 2.136952 3.867178 4.765038 3.376891 6.290803 4.730075 4.751053 3.257790 4.412341 4.108669 4.077270 6.368431 6.278621 0.000000 4.856023 2.808277 2.863280 3.383468 5.270313 2.740248 2.733944 3.291604 3.322023 2.160413 4.194390 4.138468 3.391447 1.082448 3.888527 3.865644 2.130046 3.133255 3.373089 3.168749 2.138044 3.704487 3.986698 4.063937 4.184498 2.887262 4.877520 4.960926 4.299031 0.000000 7.989542 4.841834 4.057257 5.793636 6.246609 4.318563 2.896005 4.991288 2.891230 4.796437 2.191796 5.326686 6.097442 4.365607 1.093452 6.881335 5.394457 5.792653 6.570849 4.755405 2.271165 3.172733 6.044428 5.017578 3.898666 3.207731 2.520237 3.079266 6.682732 3.511257 0.000000 8.876055 6.540439 5.815436 7.503339 7.157728 5.629875 4.150700 6.537891 3.516964 6.030657 2.179343 6.396016 7.187798 5.638759 1.093144 7.894717 6.505473 7.487703 7.583894 6.490964 3.829012 4.357592 7.559094 6.531980 4.318641 3.773036 2.522535 2.469852 7.721048 4.921243 1.761016 0.000000 7.131484 5.675922 5.158120 6.485747 6.529109 4.716587 3.501911 5.760058 2.810731 4.722271 2.178313 5.646850 5.817273 4.138179 1.095049 6.344289 4.839864 6.429891 5.910634 5.704376 3.106946 4.136522 6.695103 6.041210 3.774357 2.579703 3.079156 2.535826 6.493089 3.517221 1.767732 1.766806 0.000000 2.864539 5.834185 6.881227 6.522355 5.247857 4.715822 5.873250 5.457177 5.904997 3.410763 7.332561 4.830040 2.155467 3.865723 7.813198 1.082337 3.397980 5.602666 2.148667 7.186915 6.214106 6.753128 5.098012 6.451832 5.860372 5.213018 8.063729 7.586883 2.464032 4.947934 7.907301 8.851457 7.306948 0.000000 2.864115 4.670323 4.935290 4.345554 6.877610 4.690715 5.011066 5.253303 5.187100 3.410877 6.054387 5.860491 3.865776 2.152454 5.632102 3.397624 1.082179 4.303102 2.150070 4.707165 4.560528 6.057648 5.587187 6.213777 5.907989 4.343445 6.942666 6.535180 4.949326 2.454987 5.495689 6.554158 4.860434 4.289286 0.000000 5.542637 2.140545 3.241402 2.146050 5.611321 3.760587 4.862412 2.853559 6.053785 3.422403 7.242924 4.713003 3.857640 3.452735 7.250914 4.281797 3.915432 1.079113 4.298616 3.153175 4.611028 5.373745 2.560529 3.726229 6.508862 5.908113 7.596430 8.105555 4.360602 3.688032 6.640825 8.282603 7.119178 5.005715 4.433179 0.000000 7.720792 3.133652 2.101053 2.153389 7.660300 5.182377 5.003341 4.476068 6.174895 5.346927 6.530711 6.565858 6.555438 4.620523 5.781049 7.083116 5.326658 3.136127 6.537480 1.079269 4.039359 5.292012 5.176277 4.711994 7.088441 6.226548 6.742325 7.545708 7.284533 3.780036 4.796214 6.463532 5.818650 8.098930 5.184121 4.165237 0.000000 C15H17ClN4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3342183 0.2312356 0.1969076 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 941 RedAO= T EigKep= 1.14D-06 NBF= 941 NBsUse= 937 1.00D-06 EigRej= 8.79D-07 NBFU= 937 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1052 1052 1052 1052 1052 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1261.29465943831 -1261.34877880890 -0.054119370590 -1261.34868864742 0.000090161474 -1261.34904780606 -0.000359158636 -1261.34909452837 -0.000046722314 -1261.34909979555 -0.000005267177 -1261.34910120870 -0.000001413147 -1261.34910130117 -0.000000092471 -1261.34910131235 -0.000000011180 -1261.34910131306 -0.000000000709 -1261.34910131334 -0.000000000284 -1261.34910131315 0.000000000189 -1261.34910131 12 1.256449515204e+03 -6.244977000401e+03 2.081381467378e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2828877039 LenY= 2827750257 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT31898.400S Tue Jul 27 13:34:40 2021 GINC-CIBELES2-307 PAULAPLA 27-Jul-2021 0 Single Point myclobutanil CONF3 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1261.3491013 RMSD=6.266e-09 Dipole=0.1798713,-0.055167,-0.3768728 Quadrupole=-2.4114839,2.4478792,-0.0363953,1.8421386,-10.2722719,-1.5560864 PG=C01 [X(C15H17Cl1N4)] 0 -3.1112431335 3.4827980964 0.5996128091 0 -0.5107834051 -2.3796260644 -0.5138551563 0 -0.0107463709 -2.5851645602 -1.7624933022 0 -2.2555382027 -2.2988544697 -1.8429298451 0 2.2711940329 -1.083491807 3.131967107 0 1.0910485498 -0.9128215967 0.7944273341 0 2.2009270327 -0.7729651345 -0.2879462232 0 0.3475089168 -2.2943252016 0.6488517096 0 3.0085520697 0.5253060531 -0.1995012344 0 0.0693145745 0.23204733 0.7638204651 0 4.0956876422 0.6287325793 -1.2796705947 0 1.7501774868 -0.9833571366 2.1083068993 0 -0.4261259813 0.8067368463 1.936739569 0 -0.435464574 0.6803847745 -0.4623104729 0 3.5474723471 0.727835103 -2.708160379 0 -1.3989724714 1.803480204 1.8951548829 0 -1.4081382904 1.6724696666 -0.5198175576 0 -1.8511055613 -2.2049435557 -0.5914517928 0 -1.8838941377 2.2283069739 0.6638259213 0 -1.0951783609 -2.5291781874 -2.518257414 0 1.729422476 -0.8781321958 -1.2638338545 0 2.8731372639 -1.6317937209 -0.1882696215 0 -0.2788562163 -2.4560039198 1.5267681925 0 1.0833405424 -3.097394683 0.5925308498 0 3.4749329738 0.5932629809 0.7891205726 0 2.3343671747 1.3844330522 -0.2842870856 0 4.7691375791 -0.2333583317 -1.2016400789 0 4.7072649592 1.5123203104 -1.0690677236 0 -0.0477848259 0.48863089 2.901151487 0 -0.0803564442 0.2530995975 -1.3912987965 0 3.0087729608 -0.1764657308 -3.0042701208 0 4.3555941581 0.875466486 -3.4293461458 0 2.8580801179 1.5733164223 -2.8031987347 0 -1.771799345 2.2467058504 2.8094877247 0 -1.7966698454 2.0065406696 -1.4729975921 0 -2.4671790306 -2.0126172497 0.2733891334 0 -1.0483032579 -2.6671433034 -3.5876447667