Gaussian 16 GINC-DEPAZ13 PAULAPLA Optimization myclobutanil CONF7 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-2588641/Gau-16974.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2588641/" chk=/home/paulapla/almacen/ADAMA/censo_results/myclobutanil/gas/CONF7/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 CONF7 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 1.7248 1.3383 1.4336 1.3429 1.311 1.3064 1.3492 1.15 1.549 1.564 1.5196 1.4666 1.5258 1.0906 1.0937 1.0901 1.0901 1.5235 1.0931 1.0944 1.3936 1.3901 1.5222 1.0935 1.0927 1.3838 1.0827 1.3866 1.0827 1.0912 1.0913 1.0897 1.3859 1.0809 1.3838 1.0811 1.0794 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 37 121.9777 109.4681 128.4889 102.7001 102.6971 110.5667 113.5972 108.6187 109.5976 103.1497 110.8057 116.6631 108.2037 107.3355 109.0801 109.7052 105.2433 114.2443 107.5395 108.6056 108.9432 109.4524 107.8617 116.5224 109.8698 106.5698 108.8621 108.8844 105.5618 119.673 122.0217 118.2262 111.7003 110.0471 110.2376 109.7845 108.8077 106.1015 121.1954 120.6461 118.1585 121.1865 120.4643 118.3473 111.1883 111.432 111.3693 107.5309 107.5398 107.5801 119.4828 120.1298 120.3872 119.491 120.1548 120.3539 110.2736 123.1128 126.6134 119.764 119.8181 120.4178 114.8595 121.7695 123.3689 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 -1 -2 183.2598 estimate D2E/DX2|estimate D2E/DX2 177.4718 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 -177.6198 -0.3251 80.2154 -158.7386 -42.2632 -96.5254 24.5206 140.996 0.4412 -179.4002 177.5092 -2.3322 0.1165 -179.3676 -0.3409 179.4935 0.1383 179.6131 169.793 46.4129 -66.7029 46.0934 -77.2866 169.5975 -77.6991 158.9209 45.8051 -72.8646 166.8699 49.1511 53.1105 -67.1549 175.1262 171.169 50.9036 -66.8153 44.6543 -138.6393 -79.5713 97.1351 167.249 -16.0446 58.2211 -66.15 179.9496 -178.8514 56.7774 -57.123 -64.0554 171.5735 57.6731 173.6655 51.4564 -65.2347 -61.4504 176.3405 59.6493 53.163 -69.0461 174.2627 176.8058 -3.2485 -0.0249 179.9208 -176.874 3.6265 -0.1219 -179.6214 59.2904 -60.6582 179.208 -178.3499 61.7015 -58.4323 -62.6363 177.4151 57.2813 0.1054 -179.7137 -179.8416 0.3393 0.186 -179.6296 179.6958 -0.1197 179.8613 -0.0407 -0.3201 179.7779 179.9954 -0.1027 -0.1894 179.7125 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1664.9756357766 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 550 RedAO= T EigKep= 1.71D-06 NBF= 550 NBsUse= 547 1.00D-06 EigRej= 8.84D-07 NBFU= 547 Berny optimization. local minimum Step number 15 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00354 0.00446 0.00471 0.00503 0.00531 0.00758 0.01098 0.01749 0.01866 0.02180 0.02236 0.02260 0.02279 0.02286 0.02289 0.02292 0.02325 0.02578 0.02611 0.02682 0.03285 0.03636 0.03752 0.04475 0.04686 0.04824 0.04922 0.05152 0.05290 0.05544 0.05586 0.06196 0.07110 0.07590 0.08333 0.08521 0.08933 0.09062 0.09604 0.09931 0.12184 0.12649 0.12785 0.13094 0.15082 0.15922 0.15972 0.15997 0.16001 0.16003 0.16009 0.16009 0.16123 0.18972 0.20509 0.21948 0.21997 0.22134 0.22987 0.23424 0.23602 0.24810 0.25058 0.26081 0.27432 0.27889 0.28671 0.29687 0.30146 0.30236 0.32371 0.33710 0.33976 0.34328 0.34390 0.34414 0.34643 0.34667 0.34681 0.34778 0.34840 0.34936 0.34952 0.35085 0.35623 0.35810 0.35879 0.35896 0.36057 0.36575 0.37522 0.38608 0.41788 0.43558 0.44742 0.47051 0.47265 0.48115 0.48565 0.49550 0.51794 0.53217 0.59284 0.66946 1.33451 -7.63652442e-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 3.31900 2.57150 2.73498 2.55859 2.50003 2.49160 2.57407 2.17877 2.95483 2.98580 2.89535 2.78085 2.90041 2.06149 2.06919 2.06046 2.06109 2.89569 2.06893 2.07220 2.64630 2.63964 2.89341 2.07079 2.06795 2.62730 2.04601 2.63355 2.04777 2.06876 2.06869 2.06558 2.62996 2.04497 2.62621 2.04530 2.03921 2.03950 2.12917 1.90745 2.24501 1.78940 1.79400 1.91677 1.97856 1.90209 1.92255 1.80061 1.93491 2.03835 1.87385 1.86902 1.90839 1.91646 1.84810 1.99854 1.87138 1.89056 1.90080 1.90456 1.89559 2.02935 1.91341 1.86246 1.90122 1.90089 1.84779 2.08698 2.12898 2.06653 1.95627 1.91454 1.91773 1.91819 1.90344 1.85068 2.11442 2.10050 2.06825 2.11384 2.09737 2.07194 1.93767 1.94011 1.94307 1.87831 1.88055 1.88136 2.08124 2.10366 2.09828 2.08138 2.10381 2.09798 1.92737 2.14377 2.21203 2.08621 2.08802 2.10896 2.00652 2.12351 2.15311 3.19560 3.10328 -3.09270 -0.00628 1.36519 -2.80717 -0.76448 -1.70973 0.40110 2.44379 0.00849 -3.12848 3.09018 -0.04679 0.00230 -3.12940 -0.00656 3.13018 0.00260 3.13411 2.97098 0.82186 -1.15631 0.81222 -1.33691 2.96811 -1.35154 2.78252 0.80435 -1.27595 2.91272 0.84606 0.91521 -1.17931 3.03722 2.98148 0.88696 -1.17969 0.80560 -2.37678 -1.35000 1.75080 2.95136 -0.23102 1.03621 -1.12923 -3.12273 -3.11575 1.00199 -0.99151 -1.09515 3.02259 1.02909 3.03344 0.89756 -1.13042 -1.07804 3.06927 1.04130 0.92965 -1.20623 3.04898 3.09997 -0.03500 -0.00230 -3.13727 -3.10197 0.04876 -0.00070 -3.13316 1.03409 -1.05622 3.12919 -3.11529 1.07759 -1.02019 -1.09343 3.09944 1.00167 0.00324 -3.13373 3.13833 0.00136 0.00270 -3.13587 3.13528 -0.00329 3.13931 -0.00118 -0.00690 3.13580 3.14096 -0.00174 -0.00365 3.13684 -0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 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0.00012 0.00000 -0.00003 0.00006 -0.00005 -0.00007 0.00016 0.00003 -0.00005 0.00019 0.00006 -0.00013 0.00011 -0.00003 -0.00009 -0.00013 -0.00009 -0.00014 0.00002 -0.00003 -0.00017 -0.00018 -0.00022 -0.00023 -0.00023 -0.00028 -0.00012 -0.00012 -0.00016 0.00004 0.00008 0.00003 0.00003 0.00007 0.00002 0.00012 0.00016 0.00011 -0.00002 -0.00000 0.00003 0.00005 0.00004 0.00008 -0.00001 0.00003 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00002 0.00004 0.00004 0.00004 -0.00003 -0.00005 -0.00005 -0.00007 -0.00001 -0.00001 -0.00005 -0.00005 0.00002 0.00001 0.00004 0.00003 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00006 0.00003 0.00004 0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00004 -0.00004 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00003 0.00001 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00004 -0.00001 -0.00000 -0.00000 -0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00009 -0.00003 -0.00006 0.00007 0.00006 -0.00002 0.00002 0.00005 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0.00012 0.00008 -0.00002 -0.00002 0.00003 0.00004 0.00004 0.00006 -0.00001 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00003 0.00003 -0.00002 -0.00004 -0.00003 -0.00005 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 3.31899 2.57147 2.73504 2.55862 2.50008 2.49161 2.57406 2.17879 2.95484 2.98577 2.89538 2.78080 2.90041 2.06147 2.06919 2.06045 2.06108 2.89568 2.06893 2.07219 2.64627 2.63965 2.89339 2.07079 2.06795 2.62728 2.04600 2.63351 2.04776 2.06876 2.06869 2.06557 2.62995 2.04497 2.62621 2.04530 2.03921 2.03950 2.12926 1.90742 2.24495 1.78947 1.79406 1.91676 1.97858 1.90214 1.92248 1.80059 1.93494 2.03834 1.87385 1.86898 1.90835 1.91647 1.84819 1.99851 1.87133 1.89058 1.90076 1.90459 1.89567 2.02932 1.91341 1.86242 1.90123 1.90090 1.84784 2.08698 2.12894 2.06656 1.95622 1.91455 1.91773 1.91819 1.90346 1.85071 2.11440 2.10050 2.06826 2.11381 2.09738 2.07195 1.93765 1.94010 1.94304 1.87833 1.88057 1.88138 2.08124 2.10368 2.09826 2.08138 2.10384 2.09796 1.92735 2.14372 2.21210 2.08621 2.08800 2.10897 2.00644 2.12354 2.15315 3.19565 3.10315 -3.09245 -0.00597 1.36507 -2.80739 -0.76462 -1.70992 0.40080 2.44357 0.00839 -3.12862 3.09015 -0.04686 0.00185 -3.12940 -0.00672 3.13007 0.00299 3.13405 2.97099 0.82193 -1.15632 0.81231 -1.33675 2.96818 -1.35154 2.78258 0.80433 -1.27554 2.91323 0.84649 0.91559 -1.17883 3.03762 2.98186 0.88745 -1.17930 0.80549 -2.37694 -1.35005 1.75070 2.95136 -0.23108 1.03608 -1.12936 -3.12289 -3.11592 1.00182 -0.99171 -1.09523 3.02252 1.02898 3.03348 0.89762 -1.13039 -1.07801 3.06932 1.04131 0.92974 -1.20611 3.04907 3.09994 -0.03502 -0.00227 -3.13723 -3.10193 0.04882 -0.00072 -3.13316 1.03411 -1.05620 3.12921 -3.11530 1.07757 -1.02020 -1.09340 3.09948 1.00170 0.00321 -3.13377 3.13830 0.00132 0.00269 -3.13588 3.13526 -0.00331 3.13931 -0.00118 -0.00688 3.13581 3.14096 -0.00173 -0.00364 3.13685 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000006 0.001379 0.000273 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.756186e-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 1.7563 1.3608 1.4473 1.3539 1.323 1.3185 1.3621 1.153 1.5636 1.58 1.5322 1.4716 1.5348 1.0909 1.095 1.0903 1.0907 1.5323 1.0948 1.0966 1.4004 1.3968 1.5311 1.0958 1.0943 1.3903 1.0827 1.3936 1.0836 1.0947 1.0947 1.0931 1.3917 1.0822 1.3897 1.0823 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 37 121.9924 109.2886 128.6296 102.525 102.7889 109.8231 113.3632 108.9818 110.1539 103.1675 110.862 116.7886 107.3638 107.087 109.3425 109.805 105.8883 114.5078 107.222 108.3214 108.9078 109.1234 108.6094 116.2729 109.6304 106.7111 108.9317 108.9131 105.8706 119.5752 121.9815 118.4033 112.0858 109.6953 109.8778 109.9042 109.0592 106.036 121.1471 120.35 118.5018 121.1139 120.1705 118.7136 111.0202 111.1599 111.3296 107.6195 107.7473 107.7938 119.2463 120.5307 120.2224 119.2545 120.5396 120.2056 110.4304 122.8289 126.7402 119.5311 119.6345 120.8344 114.9651 121.6683 123.364 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 -1 183.0941 -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 -177.1989 -0.3601 78.2195 -160.8391 -43.8013 -97.9603 22.9812 140.0189 0.4865 -179.2485 177.0542 -2.6807 0.1315 -179.3017 -0.3757 179.3463 0.1489 179.5714 170.2247 47.0891 -66.2516 46.5366 -76.5991 170.0602 -77.4375 159.4268 46.0861 -73.1065 166.8865 48.4759 52.4377 -67.5694 174.0201 170.8263 50.8193 -67.5912 46.1575 -136.1795 -77.3495 100.3135 169.1004 -13.2366 59.3706 -64.7003 -178.9194 -178.5193 57.4098 -56.8093 -62.7472 173.1819 58.9628 173.8032 51.4263 -64.768 -61.7669 175.8562 59.6618 53.2651 -69.1118 174.6938 177.6149 -2.0056 -0.1315 -179.7521 -177.7297 2.7938 -0.0404 -179.5169 59.249 -60.5169 179.2894 -178.4931 61.7411 -58.4526 -62.649 177.5851 57.3914 0.1854 -179.5493 179.8128 0.0781 0.1546 -179.6722 179.6386 -0.1882 179.8689 -0.0677 -0.3955 179.6679 179.9636 -0.0999 -0.209 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0447666105 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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4.300275 5.470770 4.559878 3.184280 4.298511 0.000000 6.738226 7.021931 7.152362 8.357099 5.518843 4.903132 4.273851 6.448437 2.797559 4.699774 2.178369 5.055170 4.892677 4.996395 1.094741 5.357146 5.450416 7.780622 5.612806 7.954843 4.888093 4.809163 7.045050 6.822037 2.596498 3.048341 3.080035 2.519226 5.096467 5.262596 0.000000 8.303857 7.326655 7.267497 8.861669 5.652820 5.237331 4.221406 6.664845 2.809560 5.525998 2.180089 5.285034 5.812151 6.063760 1.094702 6.568951 6.792833 8.312183 7.016197 8.226914 4.842343 4.386770 7.387442 6.758600 3.170543 2.538155 2.528800 3.071969 5.771459 6.206786 1.767014 0.000000 7.953729 7.712753 7.955851 9.353365 5.088516 5.317252 4.771805 6.845448 3.495468 5.445173 2.180965 4.986346 6.016047 5.574808 1.093056 6.642301 6.241085 8.607238 6.736977 8.937567 5.623620 4.970914 7.342520 7.048765 3.780460 3.738240 2.509725 2.489475 6.282763 5.494904 1.767125 1.767617 0.000000 2.864211 4.633741 4.886946 4.301015 6.896505 4.686620 5.027252 5.231557 5.014537 3.411484 5.932704 5.868967 2.152348 3.866327 6.504252 1.082152 3.397899 4.269911 2.150369 4.653928 4.716583 6.106364 5.585625 6.182624 4.083790 5.641066 6.848815 5.634288 2.456768 4.949817 5.865489 7.064115 7.310980 0.000000 2.864386 5.879028 6.908999 6.566589 5.243519 4.716346 5.860062 5.507480 5.843232 3.410710 5.734098 4.824771 3.865673 2.155569 6.417744 3.398264 1.082326 5.659934 2.148549 7.216064 6.312364 6.690959 5.188663 6.500811 5.318281 6.896005 6.445956 4.774360 4.948185 2.464263 6.008214 7.423179 6.646882 4.289508 0.000000 5.586925 2.140517 3.241257 2.145951 5.525493 3.759517 4.879927 2.851680 5.999529 3.429969 6.841297 4.668692 3.431850 3.907298 8.139354 3.913172 4.342328 1.079106 4.335467 3.153114 4.621402 5.472336 2.560589 3.728701 5.801356 6.768499 7.207982 6.406226 3.635557 4.420337 8.062539 8.735937 8.822808 4.413950 5.082492 0.000000 7.702785 3.133915 2.101007 2.153415 7.657011 5.206198 5.052645 4.476866 6.049610 5.354771 7.481352 6.578672 4.594752 6.577382 8.534067 5.293143 7.095669 3.136102 6.526563 1.079258 4.052074 5.515485 5.173256 4.708450 5.873132 6.167915 7.836621 7.651570 3.728554 7.320056 8.454489 8.645330 9.520944 5.126004 8.119411 4.165189 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3080426 0.2753978 0.1831268 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 1648.4515323155 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 -0.0440859502 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1653.5864613322 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 -0.0445746097 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1653.2689733242 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 -0.0446624450 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1651.5778286507 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 -0.0444277155 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1650.9467860891 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 -0.0442991300 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1651.3285307081 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 -0.0443418353 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1651.6583890901 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 -0.0443763598 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1651.3624763916 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 -0.0443557985 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1651.3516306054 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 -0.0443544082 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1651.3195795255 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 -0.0443534961 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1651.3514408937 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 -0.0443561903 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1652.0267658554 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 -0.0444168297 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1651.7410532368 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 -0.0443930241 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1651.7202455784 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 -0.0443888503 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= 1.81D-06 NBF= 550 NBsUse= 547 1.00D-06 EigRej= 9.57D-07 NBFU= 547 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 -1260.77450466902 -1260.96078963078 -0.186284961760 -1261.22388341639 -0.263093785614 -1261.24767732689 -0.023793910504 -1261.28419612720 -0.036518800305 -1261.28573341369 -0.001537286492 -1261.28596037068 -0.000226956986 -1261.28597690220 -0.000016531520 -1261.28597828937 -0.000001387177 -1261.28597858186 -0.000000292482 -1261.28597860105 -0.000000019193 -1261.28597860230 -0.000000001247 -1261.28597860265 -0.000000000349 -1261.28597860256 0.000000000085 -1261.28597860270 -0.000000000143 -1261.28597860 15 1.257237715218e+03 -6.283568313505e+03 2.100113750518e+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. -1.37917259e-01 2.74814563e-02 -3.40800211e-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 -0.009677682 0.010911490 0.000418528 0.003975045 0.000680407 0.010682220 0.014410068 -0.005532437 -0.011204005 -0.014811089 0.001328777 -0.004100753 0.003874638 -0.000370981 0.005436340 0.002380861 0.000831092 0.002838663 0.001307617 -0.003722000 -0.004863536 0.003321258 -0.004875483 0.006248782 -0.000051662 0.000820897 -0.003006415 -0.000124894 0.000617356 -0.000414051 0.000882948 0.000262678 0.002092766 -0.001039937 0.000268233 -0.001675543 0.000609067 -0.001750001 -0.005187562 0.002369416 -0.000665725 0.004811464 0.002029222 0.002650554 -0.000240650 -0.002019378 0.000329545 -0.005000033 0.000245107 0.001868463 0.005180252 -0.006316448 0.004738938 0.014866705 0.004009781 -0.004698407 -0.000430202 -0.005589960 -0.003488286 -0.016384015 -0.001254787 -0.000135344 0.000283175 0.000725205 -0.000618416 0.000584920 -0.000454382 0.000433961 0.000391208 0.000439818 -0.000455447 -0.000799513 -0.000823990 0.000733422 -0.000088143 0.001022718 -0.000113504 -0.001287419 0.000622551 -0.001360646 0.000550811 -0.000933374 -0.000272752 0.001005801 0.000045838 -0.000844028 0.000363194 0.000792274 -0.000681519 0.000284171 -0.001708340 0.001548075 -0.000789410 0.001128937 -0.000842633 -0.001860703 0.001467926 0.001060750 0.001618366 -0.000873473 0.000641732 -0.000554062 -0.000517898 0.000856435 0.000669050 0.000558147 0.000036387 0.000125713 -0.000021150 -0.000191586 -0.000566115 0.016384015 0.004176756 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1261.28848884125 -1261.28850631615 -0.000017474893 -1261.28850622475 0.000000091399 -1261.28850650991 -0.000000285160 -1261.28850652731 -0.000000017399 -1261.28850653264 -0.000000005331 -1261.28850653321 -0.000000000572 -1261.28850653330 -0.000000000085 -1261.28850653330 -0.000000000005 -1261.28850653336 -0.000000000062 -1261.28850653 10 1.256703126212e+03 -6.256688376950e+03 2.087020887476e+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) PT92331S Tue Jul 27 10:59:38 2021 -1.88632482e-01 7.81382519e-02 -3.29198516e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1261.2885065 5.18E-9 1.255E-5 -6.0787984,1.7356577,4.3431407,0.8670005,-7.9968342,-0.363896 C01 [X(C15H17Cl1N4)] 0.1507676 -0.0658429 -0.350704 0.000002488 -0.000003025 0.000000391 0.000025801 0.000007159 -0.000040413 -0.000017434 -0.000025958 0.000044434 0.000027990 -0.000025256 -0.000001816 0.000011700 -0.000006092 0.000014189 0.000020683 -0.000012676 0.000019906 0.000000901 -0.000014978 -0.000016235 0.000016969 0.000009349 0.000022243 0.000000608 0.000012110 -0.000007768 -0.000023016 0.000016773 -0.000014395 0.000000024 0.000000733 0.000008913 -0.000018496 0.000001848 -0.000023465 0.000000077 0.000000236 0.000004478 -0.000004366 0.000006170 0.000007147 0.000000471 0.000003033 -0.000004831 0.000005995 -0.000005076 0.000007412 0.000008298 -0.000010394 -0.000003065 -0.000017949 -0.000002852 0.000018235 0.000002515 -0.000004070 -0.000004244 -0.000025787 0.000039552 -0.000043159 -0.000004341 0.000008152 0.000002783 -0.000001026 0.000004480 0.000007452 -0.000005525 0.000011061 -0.000002813 -0.000004898 0.000000473 0.000000180 0.000000785 -0.000002316 0.000001984 0.000000359 -0.000004193 0.000003403 0.000000395 -0.000000258 -0.000002148 0.000000382 -0.000000248 -0.000003391 -0.000000064 -0.000000261 0.000004005 -0.000003412 0.000002350 -0.000003297 -0.000000761 -0.000002848 0.000000955 -0.000001522 -0.000001279 0.000001227 -0.000001981 -0.000003003 0.000000698 -0.000000461 0.000002655 0.000000519 -0.000002597 0.000001610 -0.000000888 0.000006475 -0.000001598 0.000002590 0.000000719 -0.000001366 -0.000001217 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-DEPAZ13 PAULAPLA Optimization myclobutanil CONF7 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 CONF7 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/CONF7/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 1.7563 1.3608 1.4473 1.3539 1.323 1.3185 1.3621 1.153 1.5636 1.58 1.5322 1.4716 1.5348 1.0909 1.095 1.0903 1.0907 1.5323 1.0948 1.0966 1.4004 1.3968 1.5311 1.0958 1.0943 1.3903 1.0827 1.3936 1.0836 1.0947 1.0947 1.0931 1.3917 1.0822 1.3897 1.0823 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 37 121.9924 109.2886 128.6296 102.525 102.7889 109.8231 113.3632 108.9818 110.1539 103.1675 110.862 116.7886 107.3638 107.087 109.3425 109.805 105.8883 114.5078 107.222 108.3214 108.9078 109.1234 108.6094 116.2729 109.6304 106.7111 108.9317 108.9131 105.8706 119.5752 121.9815 118.4033 112.0858 109.6953 109.8778 109.9042 109.0592 106.036 121.1471 120.35 118.5018 121.1139 120.1705 118.7136 111.0202 111.1599 111.3296 107.6195 107.7473 107.7938 119.2463 120.5307 120.2224 119.2545 120.5396 120.2056 110.4304 122.8289 126.7402 119.5311 119.6345 120.8344 114.9651 121.6683 123.364 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 11 -1 -2 183.0941 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.8047 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 -177.1989 -0.3601 78.2195 -160.8391 -43.8013 -97.9603 22.9812 140.0189 0.4865 -179.2485 177.0542 -2.6807 0.1315 -179.3017 -0.3757 179.3463 0.1489 179.5714 170.2247 47.0891 -66.2516 46.5366 -76.5991 170.0602 -77.4375 159.4268 46.0861 -73.1065 166.8865 48.4759 52.4377 -67.5694 174.0201 170.8263 50.8193 -67.5912 46.1575 -136.1795 -77.3495 100.3135 169.1004 -13.2366 59.3706 -64.7003 -178.9194 -178.5193 57.4098 -56.8093 -62.7472 173.1819 58.9628 173.8032 51.4263 -64.768 -61.7669 175.8562 59.6618 53.2651 -69.1118 174.6938 177.6149 -2.0056 -0.1315 -179.7521 -177.7297 2.7938 -0.0404 -179.5169 59.249 -60.5169 179.2894 -178.4931 61.7411 -58.4526 -62.649 177.5851 57.3914 0.1854 -179.5493 179.8128 0.0781 0.1546 -179.6722 179.6386 -0.1882 179.8689 -0.0677 -0.3955 179.6679 179.9636 -0.0999 -0.209 179.7275 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00234 0.00264 0.00341 0.00445 0.00544 0.00626 0.00739 0.00910 0.01617 0.01745 0.01806 0.02207 0.02321 0.02371 0.02556 0.02674 0.02853 0.02996 0.03249 0.03709 0.03765 0.03843 0.03907 0.03975 0.04195 0.04335 0.04564 0.04599 0.05341 0.05784 0.05877 0.06356 0.06835 0.07189 0.07208 0.07604 0.07824 0.08099 0.08512 0.08620 0.10179 0.10877 0.11403 0.11640 0.11806 0.11944 0.12150 0.12202 0.12407 0.12974 0.13533 0.13885 0.15993 0.16097 0.17249 0.17975 0.18422 0.18683 0.19628 0.20141 0.21775 0.22333 0.22593 0.23395 0.24884 0.25374 0.25614 0.25891 0.26233 0.27959 0.28774 0.29811 0.30668 0.31924 0.32230 0.32336 0.32469 0.32841 0.32894 0.33101 0.33348 0.33537 0.33841 0.34040 0.34147 0.34559 0.35702 0.36042 0.36125 0.36225 0.36635 0.36998 0.37156 0.37582 0.40661 0.41243 0.42000 0.43425 0.46396 0.46544 0.46980 0.50633 0.50875 0.60168 1.24615 Angle between quadratic step and forces= 69.45 degrees. 1 2 0.00031902 0.00000011 0.00000006 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 3.31900 2.57150 2.73498 2.55859 2.50003 2.49160 2.57407 2.17877 2.95483 2.98580 2.89535 2.78085 2.90041 2.06149 2.06919 2.06046 2.06109 2.89569 2.06893 2.07220 2.64630 2.63964 2.89341 2.07079 2.06795 2.62730 2.04601 2.63355 2.04777 2.06876 2.06869 2.06558 2.62996 2.04497 2.62621 2.04530 2.03921 2.03950 2.12917 1.90745 2.24501 1.78940 1.79400 1.91677 1.97856 1.90209 1.92255 1.80061 1.93491 2.03835 1.87385 1.86902 1.90839 1.91646 1.84810 1.99854 1.87138 1.89056 1.90080 1.90456 1.89559 2.02935 1.91341 1.86246 1.90122 1.90089 1.84779 2.08698 2.12898 2.06653 1.95627 1.91454 1.91773 1.91819 1.90344 1.85068 2.11442 2.10050 2.06825 2.11384 2.09737 2.07194 1.93767 1.94011 1.94307 1.87831 1.88055 1.88136 2.08124 2.10366 2.09828 2.08138 2.10381 2.09798 1.92737 2.14377 2.21203 2.08621 2.08802 2.10896 2.00652 2.12351 2.15311 3.19560 3.10328 -3.09270 -0.00628 1.36519 -2.80717 -0.76448 -1.70973 0.40110 2.44379 0.00849 -3.12848 3.09018 -0.04679 0.00230 -3.12940 -0.00656 3.13018 0.00260 3.13411 2.97098 0.82186 -1.15631 0.81222 -1.33691 2.96811 -1.35154 2.78252 0.80435 -1.27595 2.91272 0.84606 0.91521 -1.17931 3.03722 2.98148 0.88696 -1.17969 0.80560 -2.37678 -1.35000 1.75080 2.95136 -0.23102 1.03621 -1.12923 -3.12273 -3.11575 1.00199 -0.99151 -1.09515 3.02259 1.02909 3.03344 0.89756 -1.13042 -1.07804 3.06927 1.04130 0.92965 -1.20623 3.04898 3.09997 -0.03500 -0.00230 -3.13727 -3.10197 0.04876 -0.00070 -3.13316 1.03409 -1.05622 3.12919 -3.11529 1.07759 -1.02019 -1.09343 3.09944 1.00167 0.00324 -3.13373 3.13833 0.00136 0.00270 -3.13587 3.13528 -0.00329 3.13931 -0.00118 -0.00690 3.13580 3.14096 -0.00174 -0.00365 3.13684 -0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00002 -0.00000 -0.00001 -0.00001 0.00002 -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 0.00001 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 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0.00060 0.00052 0.00038 0.00057 0.00049 0.00038 0.00058 0.00050 0.00006 0.00003 0.00007 0.00004 0.00013 0.00011 -0.00010 -0.00011 -0.00013 -0.00016 -0.00017 -0.00019 -0.00004 -0.00005 -0.00007 0.00004 0.00007 0.00003 0.00004 0.00006 0.00002 0.00009 0.00012 0.00008 -0.00000 -0.00002 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00002 0.00003 0.00003 -0.00002 -0.00004 -0.00000 -0.00003 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00003 0.00002 0.00000 0.00001 0.00001 0.00002 3.31899 2.57140 2.73506 2.55862 2.50009 2.49160 2.57403 2.17879 2.95485 2.98574 2.89541 2.78080 2.90042 2.06146 2.06918 2.06045 2.06109 2.89568 2.06893 2.07219 2.64626 2.63965 2.89340 2.07079 2.06795 2.62729 2.04600 2.63352 2.04776 2.06875 2.06868 2.06557 2.62994 2.04497 2.62621 2.04530 2.03921 2.03950 2.12933 1.90744 2.24486 1.78946 1.79406 1.91682 1.97856 1.90211 1.92246 1.80057 1.93497 2.03832 1.87383 1.86898 1.90836 1.91647 1.84821 1.99854 1.87127 1.89061 1.90072 1.90463 1.89566 2.02935 1.91340 1.86242 1.90123 1.90089 1.84783 2.08698 2.12895 2.06656 1.95623 1.91454 1.91773 1.91820 1.90345 1.85071 2.11440 2.10050 2.06827 2.11382 2.09738 2.07195 1.93765 1.94009 1.94305 1.87833 1.88057 1.88137 2.08124 2.10368 2.09825 2.08138 2.10385 2.09795 1.92734 2.14373 2.21211 2.08621 2.08800 2.10897 2.00644 2.12353 2.15317 3.19565 3.10315 -3.09252 -0.00601 1.36450 -2.80803 -0.76529 -1.71053 0.40012 2.44286 0.00834 -3.12862 3.09014 -0.04682 0.00198 -3.12944 -0.00660 3.13013 0.00283 3.13406 2.97098 0.82192 -1.15635 0.81229 -1.33677 2.96815 -1.35156 2.78256 0.80430 -1.27554 2.91332 0.84658 0.91559 -1.17874 3.03771 2.98187 0.88754 -1.17919 0.80566 -2.37675 -1.34994 1.75084 2.95149 -0.23091 1.03611 -1.12934 -3.12286 -3.11591 1.00182 -0.99170 -1.09518 3.02255 1.02903 3.03348 0.89762 -1.13038 -1.07800 3.06933 1.04132 0.92974 -1.20611 3.04906 3.09996 -0.03502 -0.00227 -3.13726 -3.10196 0.04877 -0.00072 -3.13317 1.03410 -1.05621 3.12920 -3.11531 1.07757 -1.02021 -1.09341 3.09947 1.00170 0.00322 -3.13377 3.13832 0.00133 0.00270 -3.13588 3.13528 -0.00330 3.13931 -0.00118 -0.00687 3.13582 3.14096 -0.00173 -0.00364 3.13686 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000006 0.002192 0.000319 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.057221e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1651.7202455784 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 -0.0443888503 0.000000 6.519793 0.000000 7.204330 1.360777 0.000000 6.344635 2.194975 2.264248 0.000000 7.508828 4.727206 5.600251 6.790839 0.000000 6.082152 2.547209 3.270226 4.494407 2.623120 0.000000 6.862614 3.181143 3.254357 4.998606 3.471704 1.563626 0.000000 6.752237 1.447291 2.456260 3.602929 3.322035 1.580018 2.572353 0.000000 6.698757 4.524025 4.528628 6.092512 4.061971 2.638921 1.534830 3.986372 0.000000 4.550955 2.971251 3.791871 4.321643 3.496601 1.532151 2.586984 2.551882 3.066072 0.000000 7.055330 5.570760 5.812409 7.300891 3.573555 3.224250 2.604966 4.719737 1.532333 3.616160 0.000000 6.773881 3.720374 4.555504 5.763742 1.152958 1.471560 2.471291 2.391913 3.234053 2.473625 3.133073 0.000000 4.017266 3.030427 3.510051 3.728566 4.848137 2.535044 3.034254 3.248435 3.338144 1.400360 4.263450 3.769777 0.000000 4.019976 4.057385 5.062595 5.256175 3.499663 2.562362 3.779203 3.487848 4.026101 1.396837 4.113216 2.817896 2.402723 0.000000 7.473610 6.927676 7.059056 8.485962 4.957640 4.672536 3.944511 6.192348 2.541003 4.801639 1.531125 4.619406 5.214468 5.160733 0.000000 2.726020 4.130350 4.621026 4.249281 5.886461 3.824843 4.376957 4.483195 4.426579 2.430640 5.198745 4.898979 1.390307 2.784192 5.903648 0.000000 2.725782 4.941586 5.897880 5.648418 4.831110 3.845417 4.927704 4.664120 4.969486 2.430052 5.075063 4.207926 2.783361 1.393616 5.854462 2.418866 0.000000 5.969791 1.353948 2.214067 1.318498 5.606512 3.506742 4.334165 2.524771 5.517133 3.393721 6.543257 4.636802 3.189667 4.224019 7.831940 3.889116 4.782874 0.000000 1.756338 4.959955 5.702134 5.197954 5.867714 4.325943 5.157265 5.059711 5.126392 2.794618 5.541583 5.062458 2.400102 2.401345 6.188239 1.391716 1.389730 4.628140 0.000000 7.058465 2.093506 1.322960 1.362139 6.718070 4.306526 4.394036 3.488692 5.507820 4.452315 6.849719 5.651540 3.840093 5.632317 8.004635 4.633165 6.211982 2.094987 5.773935 0.000000 6.917089 2.749717 2.432536 4.295780 4.426761 2.157102 1.090891 2.658317 2.157515 2.935550 3.521769 3.367489 2.925549 4.290337 4.695066 4.258438 5.297696 3.880793 5.272775 3.507669 0.000000 7.900300 3.625555 3.627854 5.603433 3.334458 2.156388 1.094970 2.813151 2.166448 3.491216 2.886265 2.569056 4.086105 4.569154 4.248868 5.445277 5.820815 4.911564 6.174573 4.894718 1.744425 0.000000 6.696868 2.053766 3.300413 3.907571 3.222729 2.191308 3.500371 1.090348 4.804844 2.838710 5.319854 2.529024 3.711178 3.364525 6.802304 4.757048 4.493829 2.648632 5.073265 4.124591 3.710030 3.713922 0.000000 7.816558 2.068008 2.642855 4.208526 3.417982 2.194348 2.702748 1.090682 4.213048 3.486590 4.916254 2.674648 4.177439 4.433719 6.413080 5.478002 5.680562 3.288522 6.107443 3.837323 2.790441 2.511815 1.771284 0.000000 5.806556 4.576442 4.594862 5.829044 4.664424 2.929128 2.164119 4.282096 1.094832 2.795869 2.152974 3.751084 2.705245 3.721892 2.786181 3.583377 4.405963 5.352865 4.337938 5.360385 2.470818 3.066559 5.051025 4.732657 0.000000 7.547136 5.101549 4.826902 6.573655 4.919717 3.536953 2.127450 4.692782 1.096559 4.073005 2.154012 4.148315 4.148598 5.104555 2.719758 5.210472 6.004552 6.158254 6.039675 5.794101 2.422703 2.445829 5.613710 4.745139 1.748633 0.000000 7.993746 5.799505 6.035878 7.713032 3.242273 3.455209 2.801711 4.782730 2.163484 4.215712 1.095815 3.045747 5.021099 4.716299 2.165083 6.078343 5.827678 6.896269 6.418164 7.193507 3.793743 2.651227 5.362355 4.755283 3.059671 2.543960 0.000000 6.379529 5.437711 5.922514 7.157546 3.014886 2.953375 2.902022 4.502572 2.164690 3.088393 1.094314 2.648779 3.953328 3.263390 2.153170 4.774467 4.216464 6.275750 4.875084 6.908132 3.874180 3.317212 4.906243 4.866340 2.482102 3.060731 1.749530 0.000000 4.857169 2.738881 2.796080 3.325158 5.287479 2.733093 2.765407 3.239074 3.188507 2.159965 4.422995 4.147158 1.082704 3.391234 5.362899 2.131152 3.865903 3.070796 3.373827 3.107273 2.290553 3.789614 3.946553 4.002756 2.619666 3.766117 5.117441 4.372259 0.000000 4.862932 4.535140 5.627045 5.973875 2.792697 2.777260 4.086064 3.661188 4.377907 2.155660 4.150704 2.442590 3.391492 1.083633 5.258034 3.867698 2.137169 4.818407 3.376909 6.330989 4.779533 4.669515 3.351255 4.471388 4.300275 5.470770 4.559878 3.184280 4.298511 0.000000 6.738226 7.021931 7.152362 8.357099 5.518843 4.903132 4.273851 6.448437 2.797559 4.699774 2.178369 5.055170 4.892677 4.996395 1.094741 5.357146 5.450416 7.780622 5.612806 7.954843 4.888093 4.809163 7.045050 6.822037 2.596498 3.048341 3.080035 2.519226 5.096467 5.262596 0.000000 8.303857 7.326655 7.267497 8.861669 5.652820 5.237331 4.221406 6.664845 2.809560 5.525998 2.180089 5.285034 5.812151 6.063760 1.094702 6.568951 6.792833 8.312183 7.016197 8.226914 4.842343 4.386770 7.387442 6.758600 3.170543 2.538155 2.528800 3.071969 5.771459 6.206786 1.767014 0.000000 7.953729 7.712753 7.955851 9.353365 5.088516 5.317252 4.771805 6.845448 3.495468 5.445173 2.180965 4.986346 6.016047 5.574808 1.093056 6.642301 6.241085 8.607238 6.736977 8.937567 5.623620 4.970914 7.342520 7.048765 3.780460 3.738240 2.509725 2.489475 6.282763 5.494904 1.767125 1.767617 0.000000 2.864211 4.633741 4.886946 4.301015 6.896505 4.686620 5.027252 5.231557 5.014537 3.411484 5.932704 5.868967 2.152348 3.866327 6.504252 1.082152 3.397899 4.269911 2.150369 4.653928 4.716583 6.106364 5.585625 6.182624 4.083790 5.641066 6.848815 5.634288 2.456768 4.949817 5.865489 7.064115 7.310980 0.000000 2.864386 5.879028 6.908999 6.566589 5.243519 4.716346 5.860062 5.507480 5.843232 3.410710 5.734098 4.824771 3.865673 2.155569 6.417744 3.398264 1.082326 5.659934 2.148549 7.216064 6.312364 6.690959 5.188663 6.500811 5.318281 6.896005 6.445956 4.774360 4.948185 2.464263 6.008214 7.423179 6.646882 4.289508 0.000000 5.586925 2.140517 3.241257 2.145951 5.525493 3.759517 4.879927 2.851680 5.999529 3.429969 6.841297 4.668692 3.431850 3.907298 8.139354 3.913172 4.342328 1.079106 4.335467 3.153114 4.621402 5.472336 2.560589 3.728701 5.801356 6.768499 7.207982 6.406226 3.635557 4.420337 8.062539 8.735937 8.822808 4.413950 5.082492 0.000000 7.702785 3.133915 2.101007 2.153415 7.657011 5.206198 5.052645 4.476866 6.049610 5.354771 7.481352 6.578672 4.594752 6.577382 8.534067 5.293143 7.095669 3.136102 6.526563 1.079258 4.052074 5.515485 5.173256 4.708450 5.873132 6.167915 7.836621 7.651570 3.728554 7.320056 8.454489 8.645330 9.520944 5.126004 8.119411 4.165189 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3080426 0.2753978 0.1831268 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= 1.81D-06 NBF= 550 NBsUse= 547 1.00D-06 EigRej= 9.57D-07 NBFU= 547 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 -1261.28850653325 -1261.28850653 1 1.256703126273e+03 -6.256688379927e+03 2.087020890393e+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. 11433 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 82.81% 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= 3.58D-14 1.00D-09 XBig12= 2.27D+02 6.44D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 3.58D-14 1.00D-09 XBig12= 6.53D+01 1.53D+00. 111 vectors produced by pass 2 Test12= 3.58D-14 1.00D-09 XBig12= 8.43D-01 8.81D-02. 111 vectors produced by pass 3 Test12= 3.58D-14 1.00D-09 XBig12= 5.31D-03 5.28D-03. 111 vectors produced by pass 4 Test12= 3.58D-14 1.00D-09 XBig12= 1.53D-05 2.97D-04. 99 vectors produced by pass 5 Test12= 3.58D-14 1.00D-09 XBig12= 2.22D-08 1.19D-05. 32 vectors produced by pass 6 Test12= 3.58D-14 1.00D-09 XBig12= 2.54D-11 4.54D-07. 3 vectors produced by pass 7 Test12= 3.58D-14 1.00D-09 XBig12= 2.55D-14 1.46D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 689 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 232.754 -6.048 196.236 -11.543 -18.889 184.342 348.434 -14.875 269.566 -25.909 -49.378 315.941 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT68296.900S Tue Jul 27 12:10:52 2021 -1.88632298e-01 7.81388902e-02 -3.29199176e-01 2.32754394e+02 -6.04805989e+00 1.96236218e+02 -1.15426819e+01 -1.88887710e+01 1.84341504e+02 -4.1334 -2.8697 -0.0011 0.0013 0.0015 3.0101 27.5090 37.0242 48.6168 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 27.5071 37.0230 48.6122 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-0.000006096 0.000014203 0.000020677 -0.000012673 0.000019896 0.000000906 -0.000014970 -0.000016232 0.000016973 0.000009347 0.000022252 0.000000592 0.000012105 -0.000007782 -0.000023028 0.000016761 -0.000014436 0.000000028 0.000000722 0.000008899 -0.000018501 0.000001856 -0.000023470 0.000000061 0.000000253 0.000004478 -0.000004337 0.000006131 0.000007143 0.000000473 0.000003038 -0.000004837 0.000006005 -0.000005091 0.000007405 0.000008288 -0.000010369 -0.000003056 -0.000017938 -0.000002858 0.000018248 0.000002488 -0.000004068 -0.000004291 -0.000025787 0.000039547 -0.000043179 -0.000004338 0.000008153 0.000002788 -0.000001027 0.000004480 0.000007452 -0.000005522 0.000011061 -0.000002819 -0.000004899 0.000000475 0.000000181 0.000000790 -0.000002318 0.000001987 0.000000358 -0.000004192 0.000003409 0.000000399 -0.000000259 -0.000002145 0.000000377 -0.000000242 -0.000003378 -0.000000065 -0.000000253 0.000004021 -0.000003401 0.000002348 -0.000003276 -0.000000763 -0.000002847 0.000000955 -0.000001522 -0.000001280 0.000001228 -0.000001978 -0.000003001 0.000000702 -0.000000454 0.000002654 0.000000532 -0.000002599 0.000001621 -0.000000868 0.000006481 -0.000001603 0.000002572 0.000000719 -0.000001365 -0.000001213 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/CONF7/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 CONF7 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 1651.7202455784 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 -0.0443888503 0.000000 6.519793 0.000000 7.204330 1.360777 0.000000 6.344635 2.194975 2.264248 0.000000 7.508828 4.727206 5.600251 6.790839 0.000000 6.082152 2.547209 3.270226 4.494407 2.623120 0.000000 6.862614 3.181143 3.254357 4.998606 3.471704 1.563626 0.000000 6.752237 1.447291 2.456260 3.602929 3.322035 1.580018 2.572353 0.000000 6.698757 4.524025 4.528628 6.092512 4.061971 2.638921 1.534830 3.986372 0.000000 4.550955 2.971251 3.791871 4.321643 3.496601 1.532151 2.586984 2.551882 3.066072 0.000000 7.055330 5.570760 5.812409 7.300891 3.573555 3.224250 2.604966 4.719737 1.532333 3.616160 0.000000 6.773881 3.720374 4.555504 5.763742 1.152958 1.471560 2.471291 2.391913 3.234053 2.473625 3.133073 0.000000 4.017266 3.030427 3.510051 3.728566 4.848137 2.535044 3.034254 3.248435 3.338144 1.400360 4.263450 3.769777 0.000000 4.019976 4.057385 5.062595 5.256175 3.499663 2.562362 3.779203 3.487848 4.026101 1.396837 4.113216 2.817896 2.402723 0.000000 7.473610 6.927676 7.059056 8.485962 4.957640 4.672536 3.944511 6.192348 2.541003 4.801639 1.531125 4.619406 5.214468 5.160733 0.000000 2.726020 4.130350 4.621026 4.249281 5.886461 3.824843 4.376957 4.483195 4.426579 2.430640 5.198745 4.898979 1.390307 2.784192 5.903648 0.000000 2.725782 4.941586 5.897880 5.648418 4.831110 3.845417 4.927704 4.664120 4.969486 2.430052 5.075063 4.207926 2.783361 1.393616 5.854462 2.418866 0.000000 5.969791 1.353948 2.214067 1.318498 5.606512 3.506742 4.334165 2.524771 5.517133 3.393721 6.543257 4.636802 3.189667 4.224019 7.831940 3.889116 4.782874 0.000000 1.756338 4.959955 5.702134 5.197954 5.867714 4.325943 5.157265 5.059711 5.126392 2.794618 5.541583 5.062458 2.400102 2.401345 6.188239 1.391716 1.389730 4.628140 0.000000 7.058465 2.093506 1.322960 1.362139 6.718070 4.306526 4.394036 3.488692 5.507820 4.452315 6.849719 5.651540 3.840093 5.632317 8.004635 4.633165 6.211982 2.094987 5.773935 0.000000 6.917089 2.749717 2.432536 4.295780 4.426761 2.157102 1.090891 2.658317 2.157515 2.935550 3.521769 3.367489 2.925549 4.290337 4.695066 4.258438 5.297696 3.880793 5.272775 3.507669 0.000000 7.900300 3.625555 3.627854 5.603433 3.334458 2.156388 1.094970 2.813151 2.166448 3.491216 2.886265 2.569056 4.086105 4.569154 4.248868 5.445277 5.820815 4.911564 6.174573 4.894718 1.744425 0.000000 6.696868 2.053766 3.300413 3.907571 3.222729 2.191308 3.500371 1.090348 4.804844 2.838710 5.319854 2.529024 3.711178 3.364525 6.802304 4.757048 4.493829 2.648632 5.073265 4.124591 3.710030 3.713922 0.000000 7.816558 2.068008 2.642855 4.208526 3.417982 2.194348 2.702748 1.090682 4.213048 3.486590 4.916254 2.674648 4.177439 4.433719 6.413080 5.478002 5.680562 3.288522 6.107443 3.837323 2.790441 2.511815 1.771284 0.000000 5.806556 4.576442 4.594862 5.829044 4.664424 2.929128 2.164119 4.282096 1.094832 2.795869 2.152974 3.751084 2.705245 3.721892 2.786181 3.583377 4.405963 5.352865 4.337938 5.360385 2.470818 3.066559 5.051025 4.732657 0.000000 7.547136 5.101549 4.826902 6.573655 4.919717 3.536953 2.127450 4.692782 1.096559 4.073005 2.154012 4.148315 4.148598 5.104555 2.719758 5.210472 6.004552 6.158254 6.039675 5.794101 2.422703 2.445829 5.613710 4.745139 1.748633 0.000000 7.993746 5.799505 6.035878 7.713032 3.242273 3.455209 2.801711 4.782730 2.163484 4.215712 1.095815 3.045747 5.021099 4.716299 2.165083 6.078343 5.827678 6.896269 6.418164 7.193507 3.793743 2.651227 5.362355 4.755283 3.059671 2.543960 0.000000 6.379529 5.437711 5.922514 7.157546 3.014886 2.953375 2.902022 4.502572 2.164690 3.088393 1.094314 2.648779 3.953328 3.263390 2.153170 4.774467 4.216464 6.275750 4.875084 6.908132 3.874180 3.317212 4.906243 4.866340 2.482102 3.060731 1.749530 0.000000 4.857169 2.738881 2.796080 3.325158 5.287479 2.733093 2.765407 3.239074 3.188507 2.159965 4.422995 4.147158 1.082704 3.391234 5.362899 2.131152 3.865903 3.070796 3.373827 3.107273 2.290553 3.789614 3.946553 4.002756 2.619666 3.766117 5.117441 4.372259 0.000000 4.862932 4.535140 5.627045 5.973875 2.792697 2.777260 4.086064 3.661188 4.377907 2.155660 4.150704 2.442590 3.391492 1.083633 5.258034 3.867698 2.137169 4.818407 3.376909 6.330989 4.779533 4.669515 3.351255 4.471388 4.300275 5.470770 4.559878 3.184280 4.298511 0.000000 6.738226 7.021931 7.152362 8.357099 5.518843 4.903132 4.273851 6.448437 2.797559 4.699774 2.178369 5.055170 4.892677 4.996395 1.094741 5.357146 5.450416 7.780622 5.612806 7.954843 4.888093 4.809163 7.045050 6.822037 2.596498 3.048341 3.080035 2.519226 5.096467 5.262596 0.000000 8.303857 7.326655 7.267497 8.861669 5.652820 5.237331 4.221406 6.664845 2.809560 5.525998 2.180089 5.285034 5.812151 6.063760 1.094702 6.568951 6.792833 8.312183 7.016197 8.226914 4.842343 4.386770 7.387442 6.758600 3.170543 2.538155 2.528800 3.071969 5.771459 6.206786 1.767014 0.000000 7.953729 7.712753 7.955851 9.353365 5.088516 5.317252 4.771805 6.845448 3.495468 5.445173 2.180965 4.986346 6.016047 5.574808 1.093056 6.642301 6.241085 8.607238 6.736977 8.937567 5.623620 4.970914 7.342520 7.048765 3.780460 3.738240 2.509725 2.489475 6.282763 5.494904 1.767125 1.767617 0.000000 2.864211 4.633741 4.886946 4.301015 6.896505 4.686620 5.027252 5.231557 5.014537 3.411484 5.932704 5.868967 2.152348 3.866327 6.504252 1.082152 3.397899 4.269911 2.150369 4.653928 4.716583 6.106364 5.585625 6.182624 4.083790 5.641066 6.848815 5.634288 2.456768 4.949817 5.865489 7.064115 7.310980 0.000000 2.864386 5.879028 6.908999 6.566589 5.243519 4.716346 5.860062 5.507480 5.843232 3.410710 5.734098 4.824771 3.865673 2.155569 6.417744 3.398264 1.082326 5.659934 2.148549 7.216064 6.312364 6.690959 5.188663 6.500811 5.318281 6.896005 6.445956 4.774360 4.948185 2.464263 6.008214 7.423179 6.646882 4.289508 0.000000 5.586925 2.140517 3.241257 2.145951 5.525493 3.759517 4.879927 2.851680 5.999529 3.429969 6.841297 4.668692 3.431850 3.907298 8.139354 3.913172 4.342328 1.079106 4.335467 3.153114 4.621402 5.472336 2.560589 3.728701 5.801356 6.768499 7.207982 6.406226 3.635557 4.420337 8.062539 8.735937 8.822808 4.413950 5.082492 0.000000 7.702785 3.133915 2.101007 2.153415 7.657011 5.206198 5.052645 4.476866 6.049610 5.354771 7.481352 6.578672 4.594752 6.577382 8.534067 5.293143 7.095669 3.136102 6.526563 1.079258 4.052074 5.515485 5.173256 4.708450 5.873132 6.167915 7.836621 7.651570 3.728554 7.320056 8.454489 8.645330 9.520944 5.126004 8.119411 4.165189 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3080426 0.2753978 0.1831268 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= 1.81D-06 NBF= 550 NBsUse= 547 1.00D-06 EigRej= 9.57D-07 NBFU= 547 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 -1261.28850653333 -1261.28850653 1 1.256703126039e+03 -6.256688379402e+03 2.087020890102e+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. PT535.700S Tue Jul 27 12:11:27 2021 GINC-DEPAZ13 PAULAPLA 27-Jul-2021 0 Wavefunction myclobutanil CONF7 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1261.2885065 RMSD=5.428e-09 Dipole=0.1507679,-0.0658427,-0.3507032 Quadrupole=-6.0788003,1.7356587,4.3431416,0.8670019,-7.9968347,-0.363891 PG=C01 [X(C15H17Cl1N4)] 0 -2.8237418419 3.5849918468 0.585525275 0 -0.7793318771 -2.52972507 -0.3831499074 0 -0.5862877798 -2.8757394887 -1.6849651918 0 -2.7792154738 -2.4770897337 -1.28626067 0 2.6877849851 -1.1365038342 2.5124528427 0 1.1267747971 -1.0360511446 0.406766771 0 2.0001976131 -1.0678066106 -0.889786624 0 0.3227099548 -2.3891905892 0.5444310319 0 2.6690871821 0.2495057406 -1.3056927755 0 0.1666854231 0.1566318134 0.4635321708 0 3.6305682154 0.8727967154 -0.2882907433 0 2.0130229554 -1.0517498321 1.5814185126 0 -0.5983702327 0.4822978645 -0.6632506339 0 -0.0095217724 0.9098330385 1.6266285342 0 4.3565752729 2.0953458803 -0.856297576 0 -1.5153730221 1.5268600861 -0.6324451293 0 -0.9222054259 1.9620356271 1.6718306248 0 -2.0956465746 -2.2913237145 -0.174207867 0 -1.6699337248 2.2616184462 0.539353998 0 -1.8128031149 -2.8305073801 -2.1787653641 0 1.3642482999 -1.4223492507 -1.7021358549 0 2.7617384969 -1.8412993248 -0.7458298342 0 -0.0922145581 -2.4528194976 1.5507352896 0 1.0050215745 -3.2269903482 0.3956691091 0 1.9015750764 0.9855041508 -1.5662485526 0 3.2166128355 0.0458734292 -2.2336972046 0 4.3606506594 0.123227555 0.0371891501 0 3.0806626762 1.1692547187 0.6101749924 0 -0.4901091708 -0.0832817254 -1.5801188382 0 0.5731629411 0.6876476353 2.5128409555 0 3.644028977 2.8677982865 -1.1629774974 0 4.9535456237 1.8279134219 -1.734067284 0 5.0293400365 2.5373222571 -0.1168272168 0 -2.1066369435 1.7652803106 -1.5068687231 0 -1.0474548174 2.5429498449 2.5764194683 0 -2.4905548766 -1.9884820429 0.7832905284 0 -2.0169253505 -3.0681341773 -3.2115598543 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/CONF7/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 CONF7 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 1651.7202455784 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 -0.0443888503 0.000000 6.519793 0.000000 7.204330 1.360777 0.000000 6.344635 2.194975 2.264248 0.000000 7.508828 4.727206 5.600251 6.790839 0.000000 6.082152 2.547209 3.270226 4.494407 2.623120 0.000000 6.862614 3.181143 3.254357 4.998606 3.471704 1.563626 0.000000 6.752237 1.447291 2.456260 3.602929 3.322035 1.580018 2.572353 0.000000 6.698757 4.524025 4.528628 6.092512 4.061971 2.638921 1.534830 3.986372 0.000000 4.550955 2.971251 3.791871 4.321643 3.496601 1.532151 2.586984 2.551882 3.066072 0.000000 7.055330 5.570760 5.812409 7.300891 3.573555 3.224250 2.604966 4.719737 1.532333 3.616160 0.000000 6.773881 3.720374 4.555504 5.763742 1.152958 1.471560 2.471291 2.391913 3.234053 2.473625 3.133073 0.000000 4.017266 3.030427 3.510051 3.728566 4.848137 2.535044 3.034254 3.248435 3.338144 1.400360 4.263450 3.769777 0.000000 4.019976 4.057385 5.062595 5.256175 3.499663 2.562362 3.779203 3.487848 4.026101 1.396837 4.113216 2.817896 2.402723 0.000000 7.473610 6.927676 7.059056 8.485962 4.957640 4.672536 3.944511 6.192348 2.541003 4.801639 1.531125 4.619406 5.214468 5.160733 0.000000 2.726020 4.130350 4.621026 4.249281 5.886461 3.824843 4.376957 4.483195 4.426579 2.430640 5.198745 4.898979 1.390307 2.784192 5.903648 0.000000 2.725782 4.941586 5.897880 5.648418 4.831110 3.845417 4.927704 4.664120 4.969486 2.430052 5.075063 4.207926 2.783361 1.393616 5.854462 2.418866 0.000000 5.969791 1.353948 2.214067 1.318498 5.606512 3.506742 4.334165 2.524771 5.517133 3.393721 6.543257 4.636802 3.189667 4.224019 7.831940 3.889116 4.782874 0.000000 1.756338 4.959955 5.702134 5.197954 5.867714 4.325943 5.157265 5.059711 5.126392 2.794618 5.541583 5.062458 2.400102 2.401345 6.188239 1.391716 1.389730 4.628140 0.000000 7.058465 2.093506 1.322960 1.362139 6.718070 4.306526 4.394036 3.488692 5.507820 4.452315 6.849719 5.651540 3.840093 5.632317 8.004635 4.633165 6.211982 2.094987 5.773935 0.000000 6.917089 2.749717 2.432536 4.295780 4.426761 2.157102 1.090891 2.658317 2.157515 2.935550 3.521769 3.367489 2.925549 4.290337 4.695066 4.258438 5.297696 3.880793 5.272775 3.507669 0.000000 7.900300 3.625555 3.627854 5.603433 3.334458 2.156388 1.094970 2.813151 2.166448 3.491216 2.886265 2.569056 4.086105 4.569154 4.248868 5.445277 5.820815 4.911564 6.174573 4.894718 1.744425 0.000000 6.696868 2.053766 3.300413 3.907571 3.222729 2.191308 3.500371 1.090348 4.804844 2.838710 5.319854 2.529024 3.711178 3.364525 6.802304 4.757048 4.493829 2.648632 5.073265 4.124591 3.710030 3.713922 0.000000 7.816558 2.068008 2.642855 4.208526 3.417982 2.194348 2.702748 1.090682 4.213048 3.486590 4.916254 2.674648 4.177439 4.433719 6.413080 5.478002 5.680562 3.288522 6.107443 3.837323 2.790441 2.511815 1.771284 0.000000 5.806556 4.576442 4.594862 5.829044 4.664424 2.929128 2.164119 4.282096 1.094832 2.795869 2.152974 3.751084 2.705245 3.721892 2.786181 3.583377 4.405963 5.352865 4.337938 5.360385 2.470818 3.066559 5.051025 4.732657 0.000000 7.547136 5.101549 4.826902 6.573655 4.919717 3.536953 2.127450 4.692782 1.096559 4.073005 2.154012 4.148315 4.148598 5.104555 2.719758 5.210472 6.004552 6.158254 6.039675 5.794101 2.422703 2.445829 5.613710 4.745139 1.748633 0.000000 7.993746 5.799505 6.035878 7.713032 3.242273 3.455209 2.801711 4.782730 2.163484 4.215712 1.095815 3.045747 5.021099 4.716299 2.165083 6.078343 5.827678 6.896269 6.418164 7.193507 3.793743 2.651227 5.362355 4.755283 3.059671 2.543960 0.000000 6.379529 5.437711 5.922514 7.157546 3.014886 2.953375 2.902022 4.502572 2.164690 3.088393 1.094314 2.648779 3.953328 3.263390 2.153170 4.774467 4.216464 6.275750 4.875084 6.908132 3.874180 3.317212 4.906243 4.866340 2.482102 3.060731 1.749530 0.000000 4.857169 2.738881 2.796080 3.325158 5.287479 2.733093 2.765407 3.239074 3.188507 2.159965 4.422995 4.147158 1.082704 3.391234 5.362899 2.131152 3.865903 3.070796 3.373827 3.107273 2.290553 3.789614 3.946553 4.002756 2.619666 3.766117 5.117441 4.372259 0.000000 4.862932 4.535140 5.627045 5.973875 2.792697 2.777260 4.086064 3.661188 4.377907 2.155660 4.150704 2.442590 3.391492 1.083633 5.258034 3.867698 2.137169 4.818407 3.376909 6.330989 4.779533 4.669515 3.351255 4.471388 4.300275 5.470770 4.559878 3.184280 4.298511 0.000000 6.738226 7.021931 7.152362 8.357099 5.518843 4.903132 4.273851 6.448437 2.797559 4.699774 2.178369 5.055170 4.892677 4.996395 1.094741 5.357146 5.450416 7.780622 5.612806 7.954843 4.888093 4.809163 7.045050 6.822037 2.596498 3.048341 3.080035 2.519226 5.096467 5.262596 0.000000 8.303857 7.326655 7.267497 8.861669 5.652820 5.237331 4.221406 6.664845 2.809560 5.525998 2.180089 5.285034 5.812151 6.063760 1.094702 6.568951 6.792833 8.312183 7.016197 8.226914 4.842343 4.386770 7.387442 6.758600 3.170543 2.538155 2.528800 3.071969 5.771459 6.206786 1.767014 0.000000 7.953729 7.712753 7.955851 9.353365 5.088516 5.317252 4.771805 6.845448 3.495468 5.445173 2.180965 4.986346 6.016047 5.574808 1.093056 6.642301 6.241085 8.607238 6.736977 8.937567 5.623620 4.970914 7.342520 7.048765 3.780460 3.738240 2.509725 2.489475 6.282763 5.494904 1.767125 1.767617 0.000000 2.864211 4.633741 4.886946 4.301015 6.896505 4.686620 5.027252 5.231557 5.014537 3.411484 5.932704 5.868967 2.152348 3.866327 6.504252 1.082152 3.397899 4.269911 2.150369 4.653928 4.716583 6.106364 5.585625 6.182624 4.083790 5.641066 6.848815 5.634288 2.456768 4.949817 5.865489 7.064115 7.310980 0.000000 2.864386 5.879028 6.908999 6.566589 5.243519 4.716346 5.860062 5.507480 5.843232 3.410710 5.734098 4.824771 3.865673 2.155569 6.417744 3.398264 1.082326 5.659934 2.148549 7.216064 6.312364 6.690959 5.188663 6.500811 5.318281 6.896005 6.445956 4.774360 4.948185 2.464263 6.008214 7.423179 6.646882 4.289508 0.000000 5.586925 2.140517 3.241257 2.145951 5.525493 3.759517 4.879927 2.851680 5.999529 3.429969 6.841297 4.668692 3.431850 3.907298 8.139354 3.913172 4.342328 1.079106 4.335467 3.153114 4.621402 5.472336 2.560589 3.728701 5.801356 6.768499 7.207982 6.406226 3.635557 4.420337 8.062539 8.735937 8.822808 4.413950 5.082492 0.000000 7.702785 3.133915 2.101007 2.153415 7.657011 5.206198 5.052645 4.476866 6.049610 5.354771 7.481352 6.578672 4.594752 6.577382 8.534067 5.293143 7.095669 3.136102 6.526563 1.079258 4.052074 5.515485 5.173256 4.708450 5.873132 6.167915 7.836621 7.651570 3.728554 7.320056 8.454489 8.645330 9.520944 5.126004 8.119411 4.165189 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3080426 0.2753978 0.1831268 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= 1.81D-06 NBF= 550 NBsUse= 547 1.00D-06 EigRej= 9.57D-07 NBFU= 547 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 -1261.28850653333 -1261.28850653 1 1.256703126039e+03 -6.256688379402e+03 2.087020890102e+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 5.0876 243.70 0.0019 0.000 74 77 0.16060 75 77 0.32089 75 78 -0.15009 76 77 0.27444 76 78 0.51398 -1261.10154227 2 Singlet-A 5.5623 222.90 0.1424 0.000 75 77 -0.12929 75 78 -0.21964 76 77 0.57329 76 78 -0.28013 76 79 0.11796 3 Singlet-A 5.7658 215.04 0.0072 0.000 75 78 0.11173 76 79 0.68788 4 Singlet-A 5.9275 209.17 0.0646 0.000 73 79 0.10944 74 77 0.48180 75 77 -0.47856 76 78 0.14269 5 Singlet-A 5.9610 207.99 0.0015 0.000 73 77 0.19839 73 79 0.63892 6 Singlet-A 6.0123 206.22 0.0371 0.000 74 78 -0.47941 75 78 0.48589 76 77 0.14062 7 Singlet-A 6.1339 202.13 0.0005 0.000 76 80 0.58753 76 81 0.10232 76 82 0.34844 8 Singlet-A 6.2238 199.21 0.0051 0.000 74 79 0.17932 75 79 0.66415 9 Singlet-A 6.2696 197.75 0.0016 0.000 73 77 0.66502 73 78 0.12301 73 79 -0.19180 10 Singlet-A 6.3366 195.66 0.0005 0.000 73 77 -0.11201 73 78 0.69276 PT29685.600S Tue Jul 27 12:42:24 2021 GINC-DEPAZ13 PAULAPLA 27-Jul-2021 0 Electronic spectrum myclobutanil CONF7 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1261.2885065 RMSD=5.415e-09 PG=C01 [X(C15H17Cl1N4)] 0 -2.8237418419 3.5849918468 0.585525275 0 -0.7793318771 -2.52972507 -0.3831499074 0 -0.5862877798 -2.8757394887 -1.6849651918 0 -2.7792154738 -2.4770897337 -1.28626067 0 2.6877849851 -1.1365038342 2.5124528427 0 1.1267747971 -1.0360511446 0.406766771 0 2.0001976131 -1.0678066106 -0.889786624 0 0.3227099548 -2.3891905892 0.5444310319 0 2.6690871821 0.2495057406 -1.3056927755 0 0.1666854231 0.1566318134 0.4635321708 0 3.6305682154 0.8727967154 -0.2882907433 0 2.0130229554 -1.0517498321 1.5814185126 0 -0.5983702327 0.4822978645 -0.6632506339 0 -0.0095217724 0.9098330385 1.6266285342 0 4.3565752729 2.0953458803 -0.856297576 0 -1.5153730221 1.5268600861 -0.6324451293 0 -0.9222054259 1.9620356271 1.6718306248 0 -2.0956465746 -2.2913237145 -0.174207867 0 -1.6699337248 2.2616184462 0.539353998 0 -1.8128031149 -2.8305073801 -2.1787653641 0 1.3642482999 -1.4223492507 -1.7021358549 0 2.7617384969 -1.8412993248 -0.7458298342 0 -0.0922145581 -2.4528194976 1.5507352896 0 1.0050215745 -3.2269903482 0.3956691091 0 1.9015750764 0.9855041508 -1.5662485526 0 3.2166128355 0.0458734292 -2.2336972046 0 4.3606506594 0.123227555 0.0371891501 0 3.0806626762 1.1692547187 0.6101749924 0 -0.4901091708 -0.0832817254 -1.5801188382 0 0.5731629411 0.6876476353 2.5128409555 0 3.644028977 2.8677982865 -1.1629774974 0 4.9535456237 1.8279134219 -1.734067284 0 5.0293400365 2.5373222571 -0.1168272168 0 -2.1066369435 1.7652803106 -1.5068687231 0 -1.0474548174 2.5429498449 2.5764194683 0 -2.4905548766 -1.9884820429 0.7832905284 0 -2.0169253505 -3.0681341773 -3.2115598543 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/CONF7/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 CONF7 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 1651.7202455784 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 -0.0443888503 0.000000 6.519793 0.000000 7.204330 1.360777 0.000000 6.344635 2.194975 2.264248 0.000000 7.508828 4.727206 5.600251 6.790839 0.000000 6.082152 2.547209 3.270226 4.494407 2.623120 0.000000 6.862614 3.181143 3.254357 4.998606 3.471704 1.563626 0.000000 6.752237 1.447291 2.456260 3.602929 3.322035 1.580018 2.572353 0.000000 6.698757 4.524025 4.528628 6.092512 4.061971 2.638921 1.534830 3.986372 0.000000 4.550955 2.971251 3.791871 4.321643 3.496601 1.532151 2.586984 2.551882 3.066072 0.000000 7.055330 5.570760 5.812409 7.300891 3.573555 3.224250 2.604966 4.719737 1.532333 3.616160 0.000000 6.773881 3.720374 4.555504 5.763742 1.152958 1.471560 2.471291 2.391913 3.234053 2.473625 3.133073 0.000000 4.017266 3.030427 3.510051 3.728566 4.848137 2.535044 3.034254 3.248435 3.338144 1.400360 4.263450 3.769777 0.000000 4.019976 4.057385 5.062595 5.256175 3.499663 2.562362 3.779203 3.487848 4.026101 1.396837 4.113216 2.817896 2.402723 0.000000 7.473610 6.927676 7.059056 8.485962 4.957640 4.672536 3.944511 6.192348 2.541003 4.801639 1.531125 4.619406 5.214468 5.160733 0.000000 2.726020 4.130350 4.621026 4.249281 5.886461 3.824843 4.376957 4.483195 4.426579 2.430640 5.198745 4.898979 1.390307 2.784192 5.903648 0.000000 2.725782 4.941586 5.897880 5.648418 4.831110 3.845417 4.927704 4.664120 4.969486 2.430052 5.075063 4.207926 2.783361 1.393616 5.854462 2.418866 0.000000 5.969791 1.353948 2.214067 1.318498 5.606512 3.506742 4.334165 2.524771 5.517133 3.393721 6.543257 4.636802 3.189667 4.224019 7.831940 3.889116 4.782874 0.000000 1.756338 4.959955 5.702134 5.197954 5.867714 4.325943 5.157265 5.059711 5.126392 2.794618 5.541583 5.062458 2.400102 2.401345 6.188239 1.391716 1.389730 4.628140 0.000000 7.058465 2.093506 1.322960 1.362139 6.718070 4.306526 4.394036 3.488692 5.507820 4.452315 6.849719 5.651540 3.840093 5.632317 8.004635 4.633165 6.211982 2.094987 5.773935 0.000000 6.917089 2.749717 2.432536 4.295780 4.426761 2.157102 1.090891 2.658317 2.157515 2.935550 3.521769 3.367489 2.925549 4.290337 4.695066 4.258438 5.297696 3.880793 5.272775 3.507669 0.000000 7.900300 3.625555 3.627854 5.603433 3.334458 2.156388 1.094970 2.813151 2.166448 3.491216 2.886265 2.569056 4.086105 4.569154 4.248868 5.445277 5.820815 4.911564 6.174573 4.894718 1.744425 0.000000 6.696868 2.053766 3.300413 3.907571 3.222729 2.191308 3.500371 1.090348 4.804844 2.838710 5.319854 2.529024 3.711178 3.364525 6.802304 4.757048 4.493829 2.648632 5.073265 4.124591 3.710030 3.713922 0.000000 7.816558 2.068008 2.642855 4.208526 3.417982 2.194348 2.702748 1.090682 4.213048 3.486590 4.916254 2.674648 4.177439 4.433719 6.413080 5.478002 5.680562 3.288522 6.107443 3.837323 2.790441 2.511815 1.771284 0.000000 5.806556 4.576442 4.594862 5.829044 4.664424 2.929128 2.164119 4.282096 1.094832 2.795869 2.152974 3.751084 2.705245 3.721892 2.786181 3.583377 4.405963 5.352865 4.337938 5.360385 2.470818 3.066559 5.051025 4.732657 0.000000 7.547136 5.101549 4.826902 6.573655 4.919717 3.536953 2.127450 4.692782 1.096559 4.073005 2.154012 4.148315 4.148598 5.104555 2.719758 5.210472 6.004552 6.158254 6.039675 5.794101 2.422703 2.445829 5.613710 4.745139 1.748633 0.000000 7.993746 5.799505 6.035878 7.713032 3.242273 3.455209 2.801711 4.782730 2.163484 4.215712 1.095815 3.045747 5.021099 4.716299 2.165083 6.078343 5.827678 6.896269 6.418164 7.193507 3.793743 2.651227 5.362355 4.755283 3.059671 2.543960 0.000000 6.379529 5.437711 5.922514 7.157546 3.014886 2.953375 2.902022 4.502572 2.164690 3.088393 1.094314 2.648779 3.953328 3.263390 2.153170 4.774467 4.216464 6.275750 4.875084 6.908132 3.874180 3.317212 4.906243 4.866340 2.482102 3.060731 1.749530 0.000000 4.857169 2.738881 2.796080 3.325158 5.287479 2.733093 2.765407 3.239074 3.188507 2.159965 4.422995 4.147158 1.082704 3.391234 5.362899 2.131152 3.865903 3.070796 3.373827 3.107273 2.290553 3.789614 3.946553 4.002756 2.619666 3.766117 5.117441 4.372259 0.000000 4.862932 4.535140 5.627045 5.973875 2.792697 2.777260 4.086064 3.661188 4.377907 2.155660 4.150704 2.442590 3.391492 1.083633 5.258034 3.867698 2.137169 4.818407 3.376909 6.330989 4.779533 4.669515 3.351255 4.471388 4.300275 5.470770 4.559878 3.184280 4.298511 0.000000 6.738226 7.021931 7.152362 8.357099 5.518843 4.903132 4.273851 6.448437 2.797559 4.699774 2.178369 5.055170 4.892677 4.996395 1.094741 5.357146 5.450416 7.780622 5.612806 7.954843 4.888093 4.809163 7.045050 6.822037 2.596498 3.048341 3.080035 2.519226 5.096467 5.262596 0.000000 8.303857 7.326655 7.267497 8.861669 5.652820 5.237331 4.221406 6.664845 2.809560 5.525998 2.180089 5.285034 5.812151 6.063760 1.094702 6.568951 6.792833 8.312183 7.016197 8.226914 4.842343 4.386770 7.387442 6.758600 3.170543 2.538155 2.528800 3.071969 5.771459 6.206786 1.767014 0.000000 7.953729 7.712753 7.955851 9.353365 5.088516 5.317252 4.771805 6.845448 3.495468 5.445173 2.180965 4.986346 6.016047 5.574808 1.093056 6.642301 6.241085 8.607238 6.736977 8.937567 5.623620 4.970914 7.342520 7.048765 3.780460 3.738240 2.509725 2.489475 6.282763 5.494904 1.767125 1.767617 0.000000 2.864211 4.633741 4.886946 4.301015 6.896505 4.686620 5.027252 5.231557 5.014537 3.411484 5.932704 5.868967 2.152348 3.866327 6.504252 1.082152 3.397899 4.269911 2.150369 4.653928 4.716583 6.106364 5.585625 6.182624 4.083790 5.641066 6.848815 5.634288 2.456768 4.949817 5.865489 7.064115 7.310980 0.000000 2.864386 5.879028 6.908999 6.566589 5.243519 4.716346 5.860062 5.507480 5.843232 3.410710 5.734098 4.824771 3.865673 2.155569 6.417744 3.398264 1.082326 5.659934 2.148549 7.216064 6.312364 6.690959 5.188663 6.500811 5.318281 6.896005 6.445956 4.774360 4.948185 2.464263 6.008214 7.423179 6.646882 4.289508 0.000000 5.586925 2.140517 3.241257 2.145951 5.525493 3.759517 4.879927 2.851680 5.999529 3.429969 6.841297 4.668692 3.431850 3.907298 8.139354 3.913172 4.342328 1.079106 4.335467 3.153114 4.621402 5.472336 2.560589 3.728701 5.801356 6.768499 7.207982 6.406226 3.635557 4.420337 8.062539 8.735937 8.822808 4.413950 5.082492 0.000000 7.702785 3.133915 2.101007 2.153415 7.657011 5.206198 5.052645 4.476866 6.049610 5.354771 7.481352 6.578672 4.594752 6.577382 8.534067 5.293143 7.095669 3.136102 6.526563 1.079258 4.052074 5.515485 5.173256 4.708450 5.873132 6.167915 7.836621 7.651570 3.728554 7.320056 8.454489 8.645330 9.520944 5.126004 8.119411 4.165189 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3080426 0.2753978 0.1831268 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= 1.01D-06 NBF= 941 NBsUse= 937 1.00D-06 EigRej= 8.61D-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= 1051 1051 1051 1051 1051 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1261.29294459316 -1261.34703060170 -0.054086008541 -1261.34694045691 0.000090144796 -1261.34729804943 -0.000357592524 -1261.34734505320 -0.000047003767 -1261.34735058390 -0.000005530699 -1261.34735206111 -0.000001477212 -1261.34735215287 -0.000000091761 -1261.34735216431 -0.000000011440 -1261.34735216466 -0.000000000356 -1261.34735216492 -0.000000000254 -1261.34735216501 -0.000000000086 -1261.34735216514 -0.000000000132 -1261.34735217 13 1.256450360455e+03 -6.256789519028e+03 2.087315949680e+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. PT31957.100S Tue Jul 27 13:15:43 2021 GINC-DEPAZ13 PAULAPLA 27-Jul-2021 0 Single Point myclobutanil CONF7 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1261.3473522 RMSD=3.308e-09 Dipole=0.1328677,-0.067219,-0.3706333 Quadrupole=-5.8977025,1.8035329,4.0941696,0.9610572,-7.998112,-0.281481 PG=C01 [X(C15H17Cl1N4)] 0 -2.8237418419 3.5849918468 0.585525275 0 -0.7793318771 -2.52972507 -0.3831499074 0 -0.5862877798 -2.8757394887 -1.6849651918 0 -2.7792154738 -2.4770897337 -1.28626067 0 2.6877849851 -1.1365038342 2.5124528427 0 1.1267747971 -1.0360511446 0.406766771 0 2.0001976131 -1.0678066106 -0.889786624 0 0.3227099548 -2.3891905892 0.5444310319 0 2.6690871821 0.2495057406 -1.3056927755 0 0.1666854231 0.1566318134 0.4635321708 0 3.6305682154 0.8727967154 -0.2882907433 0 2.0130229554 -1.0517498321 1.5814185126 0 -0.5983702327 0.4822978645 -0.6632506339 0 -0.0095217724 0.9098330385 1.6266285342 0 4.3565752729 2.0953458803 -0.856297576 0 -1.5153730221 1.5268600861 -0.6324451293 0 -0.9222054259 1.9620356271 1.6718306248 0 -2.0956465746 -2.2913237145 -0.174207867 0 -1.6699337248 2.2616184462 0.539353998 0 -1.8128031149 -2.8305073801 -2.1787653641 0 1.3642482999 -1.4223492507 -1.7021358549 0 2.7617384969 -1.8412993248 -0.7458298342 0 -0.0922145581 -2.4528194976 1.5507352896 0 1.0050215745 -3.2269903482 0.3956691091 0 1.9015750764 0.9855041508 -1.5662485526 0 3.2166128355 0.0458734292 -2.2336972046 0 4.3606506594 0.123227555 0.0371891501 0 3.0806626762 1.1692547187 0.6101749924 0 -0.4901091708 -0.0832817254 -1.5801188382 0 0.5731629411 0.6876476353 2.5128409555 0 3.644028977 2.8677982865 -1.1629774974 0 4.9535456237 1.8279134219 -1.734067284 0 5.0293400365 2.5373222571 -0.1168272168 0 -2.1066369435 1.7652803106 -1.5068687231 0 -1.0474548174 2.5429498449 2.5764194683 0 -2.4905548766 -1.9884820429 0.7832905284 0 -2.0169253505 -3.0681341773 -3.2115598543