Gaussian 16 GINC-ESTREMERA PAULAPLA Optimization pefurazoate CONF815 gas EM64L-G16RevC.01 23-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 48 92 92 688 (5D, 7F) 6-311+G(d,p) 138 138 C1[X(C18H23N3O4)] C1[X(C18H23N3O4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 322.2102999999998 0 1 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-3045896/Gau-21307.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-3045896/" chk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/gas/CONF815/opt-b3ly #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 pefurazoate CONF815 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 13 13 13 14 15 15 15 16 16 16 17 17 18 18 18 19 19 20 21 21 22 23 24 24 25 25 11 15 14 22 11 12 8 10 12 12 19 20 20 23 9 11 26 13 27 28 14 29 30 31 32 33 17 16 34 35 18 36 37 21 38 24 39 40 23 41 42 22 43 44 45 25 46 47 48 1.3267 1.4331 1.3463 1.3472 1.1998 1.2041 1.4617 1.4582 1.3653 1.4123 1.3794 1.3654 1.295 1.3687 1.523 1.5316 1.0913 1.5229 1.0922 1.0907 1.4872 1.0923 1.0905 1.0893 1.0885 1.0917 1.3541 1.5165 1.0915 1.0896 1.5303 1.0919 1.0949 1.4274 1.0779 1.496 1.0919 1.0945 1.3584 1.0767 1.0786 1.3515 1.077 1.0772 1.0782 1.3266 1.0878 1.0817 1.0832 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 11 14 8 8 10 12 12 19 20 5 5 5 9 9 11 8 8 8 13 13 27 5 5 5 14 14 29 1 1 3 4 4 5 9 9 9 31 31 32 2 2 10 1 1 1 16 16 34 15 15 15 18 18 36 14 14 21 16 16 16 24 24 39 6 6 23 6 6 7 17 17 22 2 2 21 7 7 19 18 18 25 24 24 47 1 2 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 15 22 10 12 12 19 20 20 23 9 11 26 11 26 26 13 27 28 27 28 28 14 29 30 29 30 30 3 8 8 5 6 6 31 32 33 32 33 33 10 17 17 16 34 35 34 35 35 18 36 37 36 37 37 21 38 38 24 39 40 39 40 40 23 41 41 7 42 42 22 43 43 21 44 44 19 45 45 25 46 46 47 48 48 118.7702 107.5959 116.9485 122.1238 117.0099 128.5084 124.7351 106.603 105.6993 113.5126 108.0987 108.0318 113.118 107.5801 106.131 112.281 107.7487 111.0674 109.4588 109.7182 106.364 112.2831 110.4862 108.5092 108.4023 110.5373 106.4658 125.008 109.6783 125.3118 125.3144 119.9204 114.7432 110.3776 112.0068 111.3659 107.3783 107.3753 108.1368 117.2478 110.0027 132.7286 112.7361 109.8659 104.35 110.4779 110.7045 108.4734 114.4983 109.9776 106.5991 110.2308 109.3136 105.7981 106.2186 126.3833 127.3971 112.8142 110.9664 107.8257 109.7005 109.0822 106.2024 105.1042 122.4149 132.3972 111.8213 121.8012 126.3577 105.7977 127.5584 126.6433 110.3842 116.5914 133.0244 110.7582 121.5515 127.6861 125.0576 115.9677 118.9746 121.4794 121.5359 116.9743 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 15 15 11 11 11 22 22 14 14 10 10 10 12 12 12 8 8 8 12 12 12 8 8 10 10 19 19 20 20 12 12 20 20 12 12 19 19 23 23 20 20 5 5 5 11 11 11 26 26 26 5 5 9 9 26 26 8 8 8 27 27 27 28 28 28 5 5 29 29 30 30 2 2 10 10 1 1 1 34 34 34 35 35 35 15 15 15 36 36 36 37 37 37 14 14 38 38 16 16 39 39 40 40 6 6 41 41 17 17 43 43 18 18 46 46 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 24 24 24 24 11 11 15 15 15 14 14 22 22 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 19 19 19 19 20 20 20 20 20 20 23 23 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 24 24 24 24 24 24 23 23 23 23 22 22 22 22 25 25 25 25 3 8 16 34 35 10 17 21 44 9 11 26 9 11 26 14 29 30 14 29 30 4 6 4 6 4 5 4 5 23 41 23 41 7 42 7 42 6 42 19 45 13 27 28 13 27 28 13 27 28 1 3 1 3 1 3 31 32 33 31 32 33 31 32 33 2 17 2 17 2 17 21 38 21 38 18 36 37 18 36 37 18 36 37 24 39 40 24 39 40 24 39 40 22 43 22 43 25 46 25 46 25 46 7 45 7 45 2 44 2 44 47 48 47 48 -0.1278 -179.6483 81.9473 -41.745 -157.8616 178.6906 0.1446 -0.2919 179.671 -58.4837 67.8621 -177.695 144.4769 -89.1773 25.2656 93.1484 -28.0027 -144.3722 -108.6178 130.2311 13.8616 145.6067 -36.1101 -11.4194 166.8637 136.7464 -41.6373 -38.133 143.4834 -176.1342 0.9191 -0.5238 176.5294 176.9459 -4.5719 1.1254 179.6076 -1.2175 -179.6157 0.8656 -178.4426 -164.9663 -44.3591 71.7644 71.3849 -168.0078 -51.8844 -45.497 75.1103 -168.7663 60.2964 -119.2223 -173.1276 7.3537 -55.3953 125.086 176.453 -63.9573 57.2837 56.8384 176.4281 -62.3309 -59.5241 60.0656 -178.6934 51.4655 -130.3945 173.8057 -8.0543 -69.8585 108.2814 0.0467 -179.6066 -178.1936 2.1531 59.5061 -65.2443 -179.4894 -177.1409 58.1087 -56.1365 -56.9597 178.29 64.0448 60.764 -62.7978 -178.7171 -174.6196 61.8186 -54.1006 -58.7318 177.7064 61.7871 -0.2176 -179.941 179.431 -0.2924 -123.482 56.5969 0.7776 -179.1434 116.7207 -63.2003 -0.1921 179.0629 -176.8231 2.4319 0.3144 -179.6403 -179.9589 0.0864 -179.395 -0.6058 0.5238 179.313 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 713 A 688 A 1084 713 2353.1756262018 48 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= 688 RedAO= T EigKep= 3.08D-06 NBF= 688 NBsUse= 687 1.00D-06 EigRej= 8.32D-07 NBFU= 687 Berny optimization. local minimum Step number 50 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00080 0.00223 0.00352 0.00409 0.00447 0.00514 0.00529 0.00585 0.00859 0.01195 0.01470 0.01542 0.01755 0.01839 0.02081 0.02099 0.02288 0.02310 0.02422 0.02461 0.02565 0.02639 0.02696 0.02866 0.03056 0.03091 0.03353 0.03637 0.03896 0.04188 0.04265 0.04423 0.04678 0.04891 0.04953 0.05224 0.05327 0.05428 0.05541 0.05647 0.05711 0.05866 0.06481 0.06683 0.06856 0.07814 0.08204 0.08641 0.09439 0.10225 0.11368 0.12107 0.12627 0.12981 0.13132 0.14276 0.15121 0.15627 0.15866 0.15934 0.15966 0.15991 0.15999 0.16004 0.16014 0.16038 0.16073 0.16146 0.18909 0.20590 0.21534 0.21820 0.22223 0.22401 0.22667 0.22899 0.23144 0.23470 0.23598 0.23690 0.24189 0.25088 0.25967 0.26446 0.26552 0.29204 0.29458 0.29631 0.30052 0.30413 0.31656 0.32560 0.33014 0.33815 0.34187 0.34318 0.34341 0.34461 0.34593 0.34627 0.34634 0.34656 0.34822 0.34858 0.34879 0.34939 0.35049 0.35148 0.35424 0.35576 0.35774 0.36008 0.36213 0.36241 0.36293 0.36332 0.36371 0.36531 0.37225 0.39549 0.41293 0.42974 0.45208 0.46287 0.46566 0.47158 0.48804 0.50327 0.52593 0.54581 0.55944 0.56894 0.60300 0.62194 0.65754 0.77519 1.01831 1.03402 -2.66919623e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 2.53582 2.74936 2.58265 2.57945 2.27841 2.29392 2.80354 2.79348 2.60387 2.69169 2.63379 2.60870 2.46633 2.61635 2.89284 2.90823 2.05764 2.89451 2.06526 2.05871 2.80828 2.06830 2.05941 2.06429 2.06463 2.06899 2.57005 2.87781 2.06145 2.05875 2.91245 2.06774 2.07256 2.71073 2.03777 2.84169 2.06431 2.07323 2.57793 2.03271 2.03714 2.56729 2.03759 2.03507 2.03864 2.51628 2.06037 2.04960 2.05200 2.06428 1.86908 2.05671 2.09689 2.00444 2.25874 2.16466 1.85687 1.84385 2.00960 1.88211 1.86051 1.97229 1.89166 1.83667 1.94535 1.88225 1.92084 1.92887 1.91591 1.86885 1.98221 1.93771 1.85841 1.88838 1.92903 1.86485 2.18496 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2.05871 2.80828 2.06830 2.05941 2.06429 2.06463 2.06899 2.57005 2.87781 2.06146 2.05875 2.91245 2.06774 2.07256 2.71074 2.03777 2.84169 2.06431 2.07323 2.57794 2.03271 2.03715 2.56729 2.03759 2.03507 2.03864 2.51629 2.06037 2.04960 2.05200 2.06429 1.86908 2.05671 2.09691 2.00446 2.25875 2.16465 1.85686 1.84385 2.00960 1.88211 1.86050 1.97228 1.89167 1.83667 1.94534 1.88225 1.92083 1.92887 1.91592 1.86885 1.98220 1.93771 1.85841 1.88838 1.92903 1.86485 2.18496 1.90318 2.19487 2.18257 2.08973 2.01030 1.92964 1.93765 1.94385 1.87815 1.88213 1.89011 2.04756 1.91954 2.31597 1.93943 1.89933 1.81171 1.94346 1.94522 1.92001 1.99020 1.90182 1.87046 1.92034 1.91781 1.85802 1.85829 2.19618 2.22822 1.97852 1.92544 1.88152 1.90345 1.90668 1.86467 1.83802 2.12557 2.31876 1.95183 2.11388 2.21739 1.85204 2.22502 2.20612 1.92580 2.02412 2.33325 1.93400 2.11836 2.23074 2.17309 2.02645 2.08364 2.12187 2.11071 2.05043 0.05649 -3.06558 1.46932 -0.67675 -2.72103 3.13418 0.00690 -0.00835 3.13822 -1.28104 0.93890 2.90376 2.40344 -1.65981 0.30505 1.12822 -1.00434 -3.02794 -2.52812 1.62251 -0.40110 2.46097 -0.71778 -0.15308 2.95135 2.50117 -0.60539 -0.54688 2.62974 -3.07091 0.03193 -0.01010 3.09275 3.08570 -0.06907 0.01940 -3.13538 -0.01992 3.13581 0.01316 -3.11525 -2.83766 -0.71748 1.31555 1.27206 -2.89095 -0.85792 -0.75646 1.36372 -2.88644 1.10896 -2.01297 -2.93280 0.22845 -0.87188 2.28937 3.12773 -1.07225 1.03549 1.03486 3.11807 -1.05737 -1.02265 1.06056 -3.11488 1.01691 -2.14298 -3.10661 0.01668 -1.07035 2.05294 -0.00295 -3.11259 -3.12724 0.04631 1.00461 -1.14821 3.13105 3.12508 0.97225 -1.03167 -1.00692 3.12343 1.11952 1.05942 -1.08093 -3.11104 -3.08102 1.06182 -0.96829 -1.04070 3.10214 1.07203 -0.00214 -3.13889 3.10673 -0.03002 -2.14914 0.99052 0.00333 -3.14019 2.03554 -1.10798 -0.00153 3.12581 -3.09819 0.02915 0.00649 -3.14129 -3.13987 -0.00447 -3.13362 -0.01277 0.00996 3.13081 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.000636 0.000116 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.727426e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 13 13 13 14 15 15 15 16 16 16 17 17 18 18 18 19 19 20 21 21 22 23 24 24 25 25 11 15 14 22 11 12 8 10 12 12 19 20 20 23 9 11 26 13 27 28 14 29 30 31 32 33 17 16 34 35 18 36 37 21 38 24 39 40 23 41 42 22 43 44 45 25 46 47 48 1.3419 1.4549 1.3667 1.365 1.2057 1.2139 1.4836 1.4782 1.3779 1.4244 1.3937 1.3805 1.3051 1.3845 1.5308 1.539 1.0889 1.5317 1.0929 1.0894 1.4861 1.0945 1.0898 1.0924 1.0926 1.0949 1.36 1.5229 1.0909 1.0894 1.5412 1.0942 1.0968 1.4345 1.0783 1.5038 1.0924 1.0971 1.3642 1.0757 1.078 1.3586 1.0782 1.0769 1.0788 1.3316 1.0903 1.0846 1.0859 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 11 14 8 8 10 12 12 19 20 5 5 5 9 9 11 8 8 8 13 13 27 5 5 5 14 14 29 1 1 3 4 4 5 9 9 9 31 31 32 2 2 10 1 1 1 16 16 34 15 15 15 18 18 36 14 14 21 16 16 16 24 24 39 6 6 23 6 6 7 17 17 22 2 2 21 7 7 19 18 18 25 24 24 47 1 2 5 5 5 6 6 6 7 8 8 8 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106.8379 105.3106 121.7861 132.8552 111.8312 121.1163 127.0476 106.114 127.4845 126.4009 110.3401 115.9741 133.685 110.8101 121.3731 127.8118 124.509 116.1072 119.3836 121.5741 120.9347 117.481 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 15 15 11 11 11 22 22 14 14 10 10 10 12 12 12 8 8 8 12 12 12 8 8 10 10 19 19 20 20 12 12 20 20 12 12 19 19 23 23 20 20 5 5 5 11 11 11 26 26 26 5 5 9 9 26 26 8 8 8 27 27 27 28 28 28 5 5 29 29 30 30 2 2 10 10 1 1 1 34 34 34 35 35 35 15 15 15 36 36 36 37 37 37 14 14 38 38 16 16 39 39 40 40 6 6 41 41 17 17 43 43 18 18 46 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 24 24 24 11 11 15 15 15 14 14 22 22 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 19 19 19 19 20 20 20 20 20 20 23 23 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 24 24 24 24 24 24 23 23 23 23 22 22 22 22 25 25 25 3 8 16 34 35 10 17 21 44 9 11 26 9 11 26 14 29 30 14 29 30 4 6 4 6 4 5 4 5 23 41 23 41 7 42 7 42 6 42 19 45 13 27 28 13 27 28 13 27 28 1 3 1 3 1 3 31 32 33 31 32 33 31 32 33 2 17 2 17 2 17 21 38 21 38 18 36 37 18 36 37 18 36 37 24 39 40 24 39 40 24 39 40 22 43 22 43 25 46 25 46 25 46 7 45 7 45 2 44 2 44 47 48 47 3.2355 -175.6446 84.1866 -38.7732 -155.9026 179.5746 0.3963 -0.4768 179.8066 -73.3994 53.7934 166.3719 137.7116 -95.0956 17.483 64.6512 -57.5348 -173.4789 -144.8476 92.9664 -22.9777 140.9984 -41.1288 -8.7702 169.1026 143.3107 -34.6839 -31.33 150.6754 -175.9485 1.8299 -0.5767 177.2017 176.7966 -3.9588 1.1102 -179.6452 -1.1414 179.669 0.7548 -178.4906 -162.5926 -41.1149 75.3692 72.877 -165.6454 -49.1613 -43.3488 78.1289 -165.387 63.5387 -115.3335 -168.0375 13.0904 -49.9558 131.1721 179.2058 -61.4353 59.3296 59.2938 178.6527 -60.5824 -58.5932 60.7658 -178.4694 58.2628 -122.7879 -177.9982 0.9511 -61.329 117.6203 -0.1723 -178.3402 -179.179 2.6532 57.5598 -65.7874 179.3961 179.0527 55.7055 -59.111 -57.6927 178.9601 64.1436 60.7038 -61.9299 -178.2465 -176.5265 60.8398 -55.4768 -59.6243 177.742 61.4253 -0.118 -179.8428 178.0055 -1.7193 -123.1383 56.7516 0.19 -179.9202 116.6273 -63.4829 -0.0893 179.0952 -177.5131 1.6715 0.368 -179.9843 -179.9033 -0.2555 -179.5431 -0.7314 0.5705 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0573710786 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2102999999998 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5.331268 1.531554 2.548862 3.022323 0.000000 3.022293 3.417179 4.353819 1.204148 1.365331 1.412324 3.550961 2.474535 3.705371 2.408111 3.240748 0.000000 4.281130 5.285901 3.221203 6.010042 3.825246 4.860900 6.116606 2.529341 1.522939 4.514269 3.162597 4.874417 0.000000 4.877498 1.346331 4.605335 3.744204 2.445995 4.452290 6.620260 3.315978 3.230077 1.487194 4.175404 3.379876 4.730309 0.000000 1.433080 6.851916 2.718522 4.608780 4.106148 4.717733 5.787991 3.700332 4.916987 4.591090 2.375693 4.276626 5.348779 6.009425 0.000000 2.456253 6.921313 3.257818 4.730802 4.506164 5.494033 6.821057 4.450582 5.586096 4.532279 3.148994 4.707997 6.262831 5.963004 1.516454 0.000000 5.831215 2.212104 5.074976 5.075681 3.647601 5.733789 7.875981 4.205367 3.689495 2.603493 4.937326 4.704724 5.042658 1.354100 6.865376 6.724186 0.000000 3.022365 6.539934 4.290077 3.906554 4.390164 5.186124 6.562280 4.807228 6.075912 4.305415 3.870692 4.260519 7.006056 5.745796 2.562460 1.530340 6.650623 0.000000 4.309205 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4.864719 2.903988 5.290953 1.088454 5.295339 4.853111 5.792927 5.578333 6.738806 5.123841 6.217660 6.488120 6.685074 5.914259 7.625042 7.974458 2.991456 3.068991 2.514552 4.484071 5.841261 1.754862 0.000000 4.437953 5.633651 3.866743 6.050300 4.052974 4.529789 5.444751 2.776936 2.173146 5.017899 3.556828 4.859321 1.091692 5.288435 5.560482 6.652511 5.771394 7.334577 3.912902 5.396888 6.394024 6.279308 4.579541 8.028164 8.088982 2.426106 2.518084 3.068055 5.021546 5.983370 1.757438 1.765304 0.000000 2.075586 7.455028 2.509596 5.564445 4.728615 5.436142 6.409854 4.017927 5.004353 5.208768 2.567214 5.091445 5.159214 6.535326 1.091460 2.156158 7.253721 3.499204 6.203634 5.633045 8.547802 8.590990 6.731034 4.045964 4.822612 4.196026 5.977960 5.117595 4.645254 5.482888 6.120167 4.471571 5.411008 0.000000 2.003725 7.436394 3.713591 4.741300 4.633757 4.722147 5.417199 4.315462 5.649086 5.289176 3.197513 4.500693 6.022399 6.732320 1.089585 2.157584 7.699924 2.804091 5.717713 4.565512 8.904715 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7.523341 5.288589 4.486430 3.117824 2.732839 3.731850 5.479604 5.168826 6.112333 5.443254 6.431756 3.970808 5.714062 0.000000 2.694335 5.421567 4.107161 2.638136 3.276854 4.265203 5.974188 3.978065 5.334904 2.997937 3.431682 3.107878 6.396398 4.374993 2.845712 2.176669 5.102948 1.092386 5.516577 4.704163 6.446328 6.548816 6.388196 2.127783 2.615666 4.369267 5.797661 5.399608 2.370673 2.955887 7.345263 6.290168 6.652983 3.834266 3.194740 2.519572 3.079762 4.939675 0.000000 3.965937 6.591576 4.991822 4.249521 4.890315 6.018698 7.648645 5.502065 6.742878 4.271112 4.662970 4.842387 7.771302 5.418062 3.487684 2.147763 5.829811 1.097106 7.273709 6.375043 7.218774 7.556813 8.132096 2.133644 3.187258 5.985985 7.291401 6.609366 3.412033 4.165629 8.676368 7.517650 8.144059 4.306470 3.819856 2.449372 2.486990 5.409346 1.758196 0.000000 4.770895 4.161472 5.316798 3.956975 2.847025 2.163092 3.321431 2.892514 3.058750 4.137883 4.382545 2.870968 3.706582 4.524912 6.223503 6.941462 5.652002 6.784909 1.075665 3.245131 6.010020 5.179712 2.239228 7.288158 6.839625 2.500382 2.433424 3.997458 4.956590 4.475655 4.288879 4.567625 3.279861 6.683522 6.520069 6.912344 7.996985 6.350024 5.836430 7.562374 0.000000 4.189005 6.681243 6.200205 2.715768 4.003609 2.146131 2.135595 4.520601 5.853874 5.056778 5.006660 2.747651 6.509304 6.373176 5.090418 5.663344 7.579791 4.929762 3.246601 1.078010 8.538441 8.015555 3.198655 4.537216 3.508397 3.922043 5.881451 6.620994 5.321558 4.918866 7.497346 6.777685 6.060972 5.992824 4.734596 6.259059 6.486210 7.889714 4.260724 5.805472 4.221223 0.000000 7.172626 3.275344 5.625066 7.367758 5.606250 7.786257 9.881001 5.712243 4.892050 4.737444 6.032504 6.859619 5.900265 3.285806 7.910631 7.651013 2.258928 7.981263 7.785778 9.141231 1.078247 2.178730 9.127763 9.401373 9.893299 6.724926 4.859021 3.938144 5.007322 5.286804 5.708059 6.211535 6.847061 7.915201 8.926280 6.701122 8.450202 2.749690 7.356927 7.995611 6.963201 9.589899 0.000000 7.349096 2.076176 6.425000 6.499968 4.955388 6.595977 8.507773 5.378451 4.554837 4.487587 6.333034 5.936048 5.716267 3.191087 8.455262 8.393836 3.302205 8.365553 6.332623 7.952818 2.241968 1.076911 7.606159 9.580009 9.705535 6.164293 3.921767 4.104219 5.287652 4.757842 5.543052 6.445495 6.339992 8.701481 9.299248 7.679510 9.382502 4.334752 7.470079 8.537804 5.410930 8.562321 2.743682 0.000000 6.214522 6.895064 7.277608 5.460499 5.158192 3.248661 2.153107 5.034491 5.409807 6.577290 6.241437 4.620683 5.470753 7.210266 7.527437 8.506590 8.353176 8.273608 2.197562 3.165996 8.761897 7.915178 1.078800 8.308733 7.530924 4.154401 4.981023 6.468454 7.254114 6.782685 6.056196 6.176983 4.578714 8.008314 7.443167 8.770506 9.452847 8.967346 7.447783 9.192959 2.758011 4.184693 9.698811 8.052781 0.000000 4.311424 8.487007 5.985192 5.145791 6.101504 6.411141 7.381955 6.425418 7.860465 6.050926 5.488138 5.688070 8.563620 7.384158 3.462175 2.858973 7.935616 2.212017 7.713535 6.250230 9.342695 9.578420 8.197649 1.090302 2.094392 6.505659 8.486174 7.998107 5.298229 6.022378 9.594874 8.186501 8.680377 4.299602 3.018404 3.849432 2.677116 7.533316 3.085977 2.574028 8.288196 5.442589 10.165775 10.527440 9.217546 0.000000 4.786951 8.643540 6.930807 4.431435 6.001384 5.420241 5.828032 6.506197 8.036553 6.349098 6.062299 5.091271 8.739120 7.826814 4.571193 4.509718 8.717207 3.499925 6.740235 4.811633 10.007488 9.911654 6.910188 2.112295 1.084600 6.277787 8.435732 8.452770 5.970946 6.122014 9.812643 8.589321 8.584643 5.565978 3.874571 5.478483 4.759888 8.600023 3.698029 4.101596 7.542689 3.800472 10.967438 10.714640 7.893027 2.434577 0.000000 3.732476 6.848809 5.810053 2.578763 4.281098 3.843018 4.754848 5.007588 6.513130 4.637435 4.829417 3.313591 7.398658 6.123237 4.002529 3.930502 7.123502 2.758947 5.224973 3.538584 8.342167 8.144887 5.630892 2.106830 1.085871 4.883592 6.799801 6.926514 4.432185 4.352239 8.432776 7.404891 7.299283 5.085336 3.662667 4.670608 4.578620 7.150360 2.406024 3.469279 5.932732 2.656680 9.341453 8.909913 6.682767 3.069046 1.855376 0.000000 C18H23N3O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2509541 0.1945392 0.1492037 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= 711 710 710 711 711 MxSgAt= 48 MxSgA2= 48. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2376.4878477372 48 48 48 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 -0.0611017318 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2340.4256897824 48 48 48 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 -0.0583072107 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2340.1812824503 48 48 48 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 -0.0576557933 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2345.0343729699 48 48 48 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 -0.0581235652 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2349.9031038635 48 48 48 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 -0.0585613454 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2344.7965713035 48 48 48 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 -0.0581115471 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2346.9775666036 48 48 48 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 -0.0583660328 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2347.4920547806 48 48 48 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 -0.0585020376 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2348.3795684647 48 48 48 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 -0.0586269367 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2348.6835328516 48 48 48 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 -0.0586459709 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2348.9554153427 48 48 48 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 -0.0586525862 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2348.9193104340 48 48 48 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 -0.0586396623 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2348.8820093390 48 48 48 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 -0.0586282417 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2349.0196568156 48 48 48 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 -0.0586420112 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2349.1356485258 48 48 48 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 -0.0586541830 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2349.2948703172 48 48 48 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 -0.0586720171 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2349.4533490272 48 48 48 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 -0.0586935656 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2349.9505214545 48 48 48 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 -0.0587602401 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2351.7739338800 48 48 48 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 -0.0590039668 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2348.7728210179 48 48 48 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 -0.0586311026 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2350.1169624796 48 48 48 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 -0.0587917715 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2372.2288013551 48 48 48 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 -0.0567583028 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2349.4869045435 48 48 48 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 -0.0587124875 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2350.8859645453 48 48 48 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 -0.0588904132 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2333.7084021578 48 48 48 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 -0.0568514880 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2361.3344882129 48 48 48 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 -0.0602263177 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2351.7309598998 48 48 48 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 -0.0590010832 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2357.4591939642 48 48 48 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 -0.0596255142 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2348.4837282783 48 48 48 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 -0.0587550309 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2351.3968890930 48 48 48 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 -0.0589737258 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2355.2981588037 48 48 48 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 -0.0594229409 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2351.2719711907 48 48 48 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 -0.0589350849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2352.6258407184 48 48 48 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 -0.0591044311 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2355.9565987589 48 48 48 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 -0.0593095390 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2352.9799997643 48 48 48 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 -0.0591367568 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2350.5067220962 48 48 48 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 -0.0588342471 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2353.4198887355 48 48 48 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 -0.0592710657 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2356.8351577174 48 48 48 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 -0.0595601177 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2354.9305020304 48 48 48 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 -0.0597077559 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2349.1339672496 48 48 48 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 -0.0586083252 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2353.3849365297 48 48 48 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 -0.0592526736 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2355.7477580617 48 48 48 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 -0.0595705058 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2354.4995428639 48 48 48 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 -0.0594060509 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2356.0560411200 48 48 48 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 -0.0595812132 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2355.7517406893 48 48 48 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 -0.0595397556 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2355.8328903733 48 48 48 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 -0.0595424501 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2356.0988309192 48 48 48 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 -0.0595712112 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2356.0616454858 48 48 48 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 -0.0595667096 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2356.0503299162 48 48 48 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 -0.0595645760 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= 688 RedAO= T EigKep= 2.61D-06 NBF= 688 NBsUse= 687 1.00D-06 EigRej= 9.75D-07 NBFU= 687 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= 710 710 710 710 710 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1164.54396544295 -1164.72181863388 -0.177853190933 -1165.11987230642 -0.398053672539 -1165.22689353776 -0.107021231339 -1165.25403358456 -0.027140046798 -1165.25487744602 -0.000843861458 -1165.25499731127 -0.000119865257 -1165.25500646637 -0.000009155099 -1165.25500740137 -0.000000935001 -1165.25500759182 -0.000000190445 -1165.25500760081 -0.000000008995 -1165.25500760232 -0.000000001505 -1165.25500760261 -0.000000000288 -1165.25500760247 0.000000000135 -1165.25500760257 -0.000000000094 -1165.25500760 15 1.161156447421e+03 -7.423064506886e+03 2.743534796739e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323590392 LenY= 11323081310 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. -8.63069753e-01 -1.26050221e+00 6.60425315e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007492947 0.005191851 -0.007698133 0.014623122 0.005871294 -0.007472654 -0.007293124 -0.007059040 0.009075272 0.002087426 -0.008960731 -0.013599299 -0.000704279 0.001665235 -0.000132767 -0.002942466 -0.001573605 0.000171876 0.014452367 0.005670757 0.000806010 0.001588773 0.004838133 0.004827428 -0.003850662 0.001722594 0.000161424 -0.004610400 -0.006988949 -0.002309436 -0.002662892 0.006113727 -0.000202665 -0.001706477 0.000826021 0.003570036 0.000050074 0.001273766 0.003707423 0.002322903 -0.011401959 0.006178708 0.007249021 -0.008722030 0.005291195 -0.002778405 -0.003259270 0.001865282 -0.005182162 -0.004841234 0.004638535 -0.002182392 0.000214952 -0.002881415 -0.008550686 0.007188809 0.003588802 0.006751980 -0.013498966 -0.006358393 -0.007753616 -0.000299743 0.001982662 -0.008641560 0.012009983 -0.006339646 -0.000242743 0.012056345 0.004939815 0.000805881 -0.002116389 -0.000320669 0.001999029 0.003095524 -0.002618031 -0.000094367 -0.002088721 -0.000774987 0.000066766 0.000594726 -0.001492839 0.000516214 -0.001598764 -0.000592256 0.000193066 0.000194047 0.001038678 0.001510794 0.001292550 -0.000895041 -0.001908022 0.001015412 0.000949859 0.000796557 -0.002504025 0.000250715 0.001712332 0.001406857 -0.000336670 -0.001888318 0.001719538 0.000606108 0.000238769 0.000999416 -0.001042924 -0.001216533 0.001622528 0.000620061 0.001011770 -0.001243254 0.000582299 0.000183418 -0.000459388 0.000445382 -0.000281588 0.002196379 0.000556997 -0.000804176 -0.001658403 -0.000602530 -0.000106844 -0.001040243 -0.000144033 -0.001309712 -0.000527465 -0.000274888 -0.000825255 0.000348010 -0.000019240 0.000801394 -0.000106768 -0.000111251 0.000029420 0.000720302 0.000138543 0.000722804 -0.001508095 0.000903108 0.002048762 -0.000171488 -0.000466725 -0.001718908 0.001779778 -0.000209724 0.014623122 0.004423246 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1165.25920874009 -1165.25921042562 -0.000001685527 -1165.25921041471 0.000000010904 -1165.25921044921 -0.000000034495 -1165.25921045019 -0.000000000980 -1165.25921045060 -0.000000000408 -1165.25921045070 -0.000000000103 -1165.25921045056 0.000000000139 -1165.25921045070 -0.000000000141 -1165.25921045 9 1.160508667666e+03 -7.428368125339e+03 2.746609481882e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323590392 LenY= 11323081310 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) PT260409.200S Sun Jan 23 15:55:59 2022 -1.23702121e+00 -1.05330666e+00 5.95472868e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1165.2592105 2.629E-9 2.336E-6 -2.7034878,9.0459087,-6.3424209,-10.6585376,4.8348877,1.1276506 C01 [X(C18H23N3O4)] -1.4709015 -0.5090928 0.756001 0.000003741 -0.000000864 0.000000305 0.000007465 0.000000336 -0.000002330 0.000003636 0.000001676 -0.000001436 0.000003110 0.000001549 -0.000004784 0.000003038 -0.000005820 -0.000004254 0.000006304 -0.000000079 0.000001115 0.000002959 0.000001560 0.000001286 -0.000002840 0.000003706 0.000003749 -0.000000467 -0.000002181 -0.000001652 -0.000001897 0.000002137 0.000001553 -0.000008748 -0.000000686 0.000000702 -0.000005094 -0.000003114 0.000007334 0.000000677 0.000001964 -0.000001334 -0.000000629 -0.000002840 -0.000003829 -0.000000362 -0.000000119 -0.000000250 0.000000687 0.000000528 -0.000000443 0.000001970 -0.000000518 0.000007327 -0.000001493 -0.000000878 0.000000576 -0.000004463 0.000002984 -0.000004953 -0.000004510 0.000000414 -0.000003329 -0.000005013 -0.000001296 -0.000004553 -0.000003657 0.000002679 0.000003972 0.000004066 0.000001062 0.000001289 -0.000000737 -0.000001194 0.000001902 0.000002647 0.000001412 0.000000050 -0.000000979 -0.000000860 0.000000250 -0.000001483 0.000000092 0.000000050 -0.000000314 -0.000000239 -0.000001053 0.000000069 0.000000358 -0.000000925 -0.000000092 0.000000173 -0.000000295 -0.000000257 0.000000384 0.000000428 -0.000000380 0.000000502 0.000000217 0.000000164 0.000000657 0.000000169 -0.000000114 0.000000916 0.000000851 0.000000846 -0.000000985 0.000000809 -0.000000491 -0.000000164 0.000000777 0.000000478 -0.000000730 0.000001137 0.000000065 -0.000000210 0.000001365 0.000000771 -0.000001057 -0.000000002 -0.000000739 -0.000000291 -0.000000347 0.000000202 0.000000016 -0.000000535 0.000000953 0.000000015 0.000000318 -0.000000573 -0.000001152 -0.000001391 0.000000887 0.000000230 -0.000000402 0.000000213 0.000000084 -0.000000319 0.000000045 0.000000055 0.000001031 0.000000404 0.000000061 0.000000195 -0.000000064 -0.000000272 -0.000000342 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-ESTREMERA PAULAPLA Optimization pefurazoate CONF815 gas EM64L-G16RevC.01 138 C1[X(C18H23N3O4)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization pefurazoate CONF815 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 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/pefurazoate/gas/CONF815/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 13 13 13 14 15 15 15 16 16 16 17 17 18 18 18 19 19 20 21 21 22 23 24 24 25 25 11 15 14 22 11 12 8 10 12 12 19 20 20 23 9 11 26 13 27 28 14 29 30 31 32 33 17 16 34 35 18 36 37 21 38 24 39 40 23 41 42 22 43 44 45 25 46 47 48 1.3419 1.4549 1.3667 1.365 1.2057 1.2139 1.4836 1.4782 1.3779 1.4244 1.3937 1.3805 1.3051 1.3845 1.5308 1.539 1.0889 1.5317 1.0929 1.0894 1.4861 1.0945 1.0898 1.0924 1.0926 1.0949 1.36 1.5229 1.0909 1.0894 1.5412 1.0942 1.0968 1.4345 1.0783 1.5038 1.0924 1.0971 1.3642 1.0757 1.078 1.3586 1.0782 1.0769 1.0788 1.3316 1.0903 1.0846 1.0859 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 11 14 8 8 10 12 12 19 20 5 5 5 9 9 11 8 8 8 13 13 27 5 5 5 14 14 29 1 1 3 4 4 5 9 9 9 31 31 32 2 2 10 1 1 1 16 16 34 15 15 15 18 18 36 14 14 21 16 16 16 24 24 39 6 6 23 6 6 7 17 17 22 2 2 21 7 7 19 18 18 25 24 24 47 1 2 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 15 22 10 12 12 19 20 20 23 9 11 26 11 26 26 13 27 28 27 28 28 14 29 30 29 30 30 3 8 8 5 6 6 31 32 33 32 33 33 10 17 17 16 34 35 34 35 35 18 36 37 36 37 37 21 38 38 24 39 40 39 40 40 23 41 41 7 42 42 22 43 43 21 44 44 19 45 45 25 46 46 47 48 48 118.2746 107.0905 117.8406 120.1428 114.8459 129.4161 124.0262 106.3905 105.645 115.1415 107.8369 106.5994 113.0036 108.3844 105.2337 111.4601 107.8448 110.0558 110.5163 109.7737 107.0775 113.572 111.0224 106.4791 108.196 110.5252 106.8483 125.189 109.0441 125.7565 125.0518 119.7342 115.1803 110.5598 111.0191 111.3742 107.6104 107.8381 108.2954 117.3173 109.9813 132.6947 111.1203 108.8239 103.8033 111.352 111.4538 110.0089 114.0299 108.9658 107.17 110.0273 109.8826 106.457 106.472 125.8318 127.6674 113.3608 110.3195 107.8028 109.06 109.2441 106.8379 105.3106 121.7861 132.8552 111.8312 121.1163 127.0476 106.114 127.4845 126.4009 110.3401 115.9741 133.685 110.8101 121.3731 127.8118 124.509 116.1072 119.3836 121.5741 120.9347 117.481 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 15 15 11 11 11 22 22 14 14 10 10 10 12 12 12 8 8 8 12 12 12 8 8 10 10 19 19 20 20 12 12 20 20 12 12 19 19 23 23 20 20 5 5 5 11 11 11 26 26 26 5 5 9 9 26 26 8 8 8 27 27 27 28 28 28 5 5 29 29 30 30 2 2 10 10 1 1 1 34 34 34 35 35 35 15 15 15 36 36 36 37 37 37 14 14 38 38 16 16 39 39 40 40 6 6 41 41 17 17 43 43 18 18 46 46 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 24 24 24 24 11 11 15 15 15 14 14 22 22 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 19 19 19 19 20 20 20 20 20 20 23 23 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 24 24 24 24 24 24 23 23 23 23 22 22 22 22 25 25 25 25 3 8 16 34 35 10 17 21 44 9 11 26 9 11 26 14 29 30 14 29 30 4 6 4 6 4 5 4 5 23 41 23 41 7 42 7 42 6 42 19 45 13 27 28 13 27 28 13 27 28 1 3 1 3 1 3 31 32 33 31 32 33 31 32 33 2 17 2 17 2 17 21 38 21 38 18 36 37 18 36 37 18 36 37 24 39 40 24 39 40 24 39 40 22 43 22 43 25 46 25 46 25 46 7 45 7 45 2 44 2 44 47 48 47 48 3.2355 -175.6446 84.1866 -38.7732 -155.9026 179.5746 0.3963 -0.4768 179.8066 -73.3994 53.7934 166.3719 137.7116 -95.0956 17.483 64.6512 -57.5348 -173.4789 -144.8476 92.9664 -22.9777 140.9984 -41.1288 -8.7702 169.1026 143.3107 -34.6839 -31.33 150.6754 -175.9485 1.8299 -0.5767 177.2017 176.7966 -3.9588 1.1102 -179.6452 -1.1414 179.669 0.7548 -178.4906 -162.5926 -41.1149 75.3692 72.877 -165.6454 -49.1613 -43.3488 78.1289 -165.387 63.5387 -115.3335 -168.0375 13.0904 -49.9558 131.1721 179.2058 -61.4353 59.3296 59.2938 178.6527 -60.5824 -58.5932 60.7658 -178.4694 58.2628 -122.7879 -177.9982 0.9511 -61.329 117.6203 -0.1723 -178.3402 -179.179 2.6532 57.5598 -65.7874 179.3961 179.0527 55.7055 -59.111 -57.6927 178.9601 64.1436 60.7038 -61.9299 -178.2465 -176.5265 60.8398 -55.4768 -59.6243 177.742 61.4253 -0.118 -179.8428 178.0055 -1.7193 -123.1383 56.7516 0.19 -179.9202 116.6273 -63.4829 -0.0893 179.0952 -177.5131 1.6715 0.368 -179.9843 -179.9033 -0.2555 -179.5431 -0.7314 0.5705 179.3821 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00085 0.00189 0.00232 0.00278 0.00364 0.00369 0.00429 0.00556 0.00613 0.00641 0.01020 0.01115 0.01176 0.01245 0.01441 0.01514 0.01897 0.01964 0.02055 0.02297 0.02538 0.02898 0.03202 0.03562 0.03699 0.03887 0.03901 0.03989 0.04226 0.04379 0.04429 0.04490 0.04549 0.04590 0.04655 0.04719 0.05036 0.05101 0.05145 0.05491 0.05616 0.05761 0.05918 0.06266 0.06734 0.07051 0.07224 0.07784 0.08114 0.08955 0.09178 0.09615 0.09985 0.10046 0.10460 0.10614 0.10672 0.10688 0.10919 0.11371 0.11444 0.12212 0.12755 0.12982 0.13430 0.14077 0.14769 0.15573 0.16162 0.16649 0.17295 0.17966 0.18694 0.19874 0.20185 0.20601 0.20820 0.21525 0.21897 0.22124 0.22635 0.23134 0.23469 0.24224 0.24403 0.24623 0.26429 0.27958 0.28669 0.29407 0.29713 0.30700 0.31120 0.31172 0.32072 0.32273 0.32402 0.32631 0.32639 0.32922 0.32966 0.33289 0.33335 0.33545 0.33734 0.33904 0.34057 0.34156 0.34284 0.34340 0.34641 0.34888 0.35113 0.35427 0.35593 0.35671 0.36598 0.36875 0.37106 0.37471 0.37512 0.37698 0.37908 0.39279 0.42784 0.43029 0.43825 0.45640 0.46215 0.46561 0.46864 0.54353 0.55471 0.58231 0.60346 0.62409 0.82529 0.86213 Angle between quadratic step and forces= 78.34 degrees. 1 2 0.00020913 0.00000003 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 2.53582 2.74936 2.58265 2.57945 2.27841 2.29392 2.80354 2.79348 2.60387 2.69169 2.63379 2.60870 2.46633 2.61635 2.89284 2.90823 2.05764 2.89451 2.06526 2.05871 2.80828 2.06830 2.05941 2.06429 2.06463 2.06899 2.57005 2.87781 2.06145 2.05875 2.91245 2.06774 2.07256 2.71073 2.03777 2.84169 2.06431 2.07323 2.57793 2.03271 2.03714 2.56729 2.03759 2.03507 2.03864 2.51628 2.06037 2.04960 2.05200 2.06428 1.86908 2.05671 2.09689 2.00444 2.25874 2.16466 1.85687 1.84385 2.00960 1.88211 1.86051 1.97229 1.89166 1.83667 1.94535 1.88225 1.92084 1.92887 1.91591 1.86885 1.98221 1.93771 1.85841 1.88838 1.92903 1.86485 2.18496 1.90318 2.19487 2.18257 2.08976 2.01028 1.92963 1.93765 1.94385 1.87816 1.88213 1.89011 2.04757 1.91954 2.31596 1.93942 1.89934 1.81171 1.94346 1.94524 1.92002 1.99020 1.90181 1.87047 1.92034 1.91781 1.85802 1.85829 2.19618 2.22822 1.97852 1.92544 1.88151 1.90346 1.90667 1.86467 1.83802 2.12557 2.31876 1.95182 2.11388 2.21740 1.85204 2.22502 2.20611 1.92580 2.02413 2.33324 1.93400 2.11836 2.23074 2.17309 2.02645 2.08364 2.12187 2.11071 2.05043 0.05647 -3.06558 1.46933 -0.67672 -2.72101 3.13417 0.00692 -0.00832 3.13822 -1.28106 0.93887 2.90374 2.40352 -1.65973 0.30514 1.12838 -1.00417 -3.02778 -2.52807 1.62257 -0.40104 2.46089 -0.71783 -0.15307 2.95140 2.50124 -0.60535 -0.54681 2.62978 -3.07088 0.03194 -0.01007 3.09275 3.08568 -0.06909 0.01938 -3.13540 -0.01992 3.13582 0.01317 -3.11525 -2.83778 -0.71759 1.31544 1.27194 -2.89106 -0.85803 -0.75658 1.36361 -2.88655 1.10896 -2.01295 -2.93281 0.22847 -0.87189 2.28938 3.12773 -1.07225 1.03550 1.03487 3.11808 -1.05736 -1.02264 1.06056 -3.11488 1.01688 -2.14305 -3.10665 0.01660 -1.07039 2.05286 -0.00301 -3.11262 -3.12726 0.04631 1.00461 -1.14821 3.13105 3.12506 0.97225 -1.03168 -1.00693 3.12344 1.11952 1.05948 -1.08088 -3.11099 -3.08097 1.06186 -0.96825 -1.04064 3.10218 1.07207 -0.00206 -3.13885 3.10678 -0.03001 -2.14917 0.99050 0.00332 -3.14020 2.03553 -1.10799 -0.00156 3.12580 -3.09819 0.02917 0.00642 -3.14132 -3.13990 -0.00446 -3.13362 -0.01277 0.00996 3.13081 0.00001 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 -0.00001 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 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2.05875 2.91245 2.06774 2.07256 2.71074 2.03777 2.84169 2.06431 2.07323 2.57794 2.03271 2.03715 2.56729 2.03759 2.03507 2.03864 2.51629 2.06037 2.04960 2.05200 2.06428 1.86908 2.05671 2.09691 2.00445 2.25873 2.16466 1.85687 1.84385 2.00962 1.88210 1.86050 1.97228 1.89167 1.83667 1.94533 1.88227 1.92083 1.92887 1.91592 1.86885 1.98221 1.93770 1.85841 1.88839 1.92902 1.86485 2.18496 1.90317 2.19487 2.18257 2.08974 2.01029 1.92964 1.93765 1.94385 1.87815 1.88213 1.89011 2.04755 1.91954 2.31598 1.93942 1.89933 1.81172 1.94346 1.94523 1.92001 1.99020 1.90181 1.87046 1.92034 1.91781 1.85802 1.85828 2.19618 2.22822 1.97852 1.92544 1.88152 1.90345 1.90668 1.86467 1.83801 2.12557 2.31877 1.95183 2.11389 2.21739 1.85204 2.22502 2.20612 1.92580 2.02412 2.33325 1.93400 2.11836 2.23074 2.17309 2.02645 2.08364 2.12187 2.11071 2.05043 0.05647 -3.06561 1.46943 -0.67663 -2.72092 3.13419 0.00689 -0.00834 3.13822 -1.28106 0.93888 2.90373 2.40343 -1.65982 0.30503 1.12810 -1.00446 -3.02806 -2.52825 1.62238 -0.40122 2.46098 -0.71777 -0.15306 2.95137 2.50108 -0.60549 -0.54687 2.62976 -3.07082 0.03204 -0.01010 3.09276 3.08563 -0.06917 0.01941 -3.13539 -0.01994 3.13582 0.01317 -3.11525 -2.83758 -0.71740 1.31564 1.27213 -2.89087 -0.85783 -0.75638 1.36380 -2.88634 1.10890 -2.01304 -2.93284 0.22840 -0.87193 2.28931 3.12778 -1.07220 1.03554 1.03491 3.11811 -1.05733 -1.02260 1.06060 -3.11484 1.01699 -2.14288 -3.10654 0.01678 -1.07028 2.05304 -0.00295 -3.11258 -3.12727 0.04629 1.00460 -1.14823 3.13104 3.12505 0.97222 -1.03170 -1.00695 3.12341 1.11949 1.05942 -1.08093 -3.11103 -3.08102 1.06182 -0.96829 -1.04069 3.10214 1.07204 -0.00212 -3.13890 3.10673 -0.03004 -2.14926 0.99042 0.00322 -3.14029 2.03543 -1.10808 -0.00153 3.12582 -3.09821 0.02914 0.00647 -3.14130 -3.13987 -0.00446 -3.13361 -0.01276 0.00996 3.13081 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.000923 0.000209 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.201297e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 13 13 13 14 15 15 15 16 16 16 17 17 18 18 18 19 19 20 21 21 22 23 24 24 25 25 11 15 14 22 11 12 8 10 12 12 19 20 20 23 9 11 26 13 27 28 14 29 30 31 32 33 17 16 34 35 18 36 37 21 38 24 39 40 23 41 42 22 43 44 45 25 46 47 48 1.3419 1.4549 1.3667 1.365 1.2057 1.2139 1.4836 1.4782 1.3779 1.4244 1.3937 1.3805 1.3051 1.3845 1.5308 1.539 1.0889 1.5317 1.0929 1.0894 1.4861 1.0945 1.0898 1.0924 1.0926 1.0949 1.36 1.5229 1.0909 1.0894 1.5412 1.0942 1.0968 1.4345 1.0783 1.5038 1.0924 1.0971 1.3642 1.0757 1.078 1.3586 1.0782 1.0769 1.0788 1.3316 1.0903 1.0846 1.0859 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 11 14 8 8 10 12 12 19 20 5 5 5 9 9 11 8 8 8 13 13 27 5 5 5 14 14 29 1 1 3 4 4 5 9 9 9 31 31 32 2 2 10 1 1 1 16 16 34 15 15 15 18 18 36 14 14 21 16 16 16 24 24 39 6 6 23 6 6 7 17 17 22 2 2 21 7 7 19 18 18 25 24 24 47 1 2 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 15 22 10 12 12 19 20 20 23 9 11 26 11 26 26 13 27 28 27 28 28 14 29 30 29 30 30 3 8 8 5 6 6 31 32 33 32 33 33 10 17 17 16 34 35 34 35 35 18 36 37 36 37 37 21 38 38 24 39 40 39 40 40 23 41 41 7 42 42 22 43 43 21 44 44 19 45 45 25 46 46 47 48 48 118.2746 107.0905 117.8406 120.1428 114.8459 129.4161 124.0262 106.3905 105.645 115.1415 107.8369 106.5994 113.0036 108.3844 105.2337 111.4601 107.8448 110.0558 110.5163 109.7737 107.0775 113.572 111.0224 106.4791 108.196 110.5252 106.8483 125.189 109.0441 125.7565 125.0518 119.7342 115.1803 110.5598 111.0191 111.3742 107.6104 107.8381 108.2954 117.3173 109.9813 132.6947 111.1203 108.8239 103.8033 111.352 111.4538 110.0089 114.0299 108.9658 107.17 110.0273 109.8826 106.457 106.472 125.8318 127.6674 113.3608 110.3195 107.8028 109.06 109.2441 106.8379 105.3106 121.7861 132.8552 111.8312 121.1163 127.0476 106.114 127.4845 126.4009 110.3401 115.9741 133.685 110.8101 121.3731 127.8118 124.509 116.1072 119.3836 121.5741 120.9347 117.481 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 15 15 11 11 11 22 22 14 14 10 10 10 12 12 12 8 8 8 12 12 12 8 8 10 10 19 19 20 20 12 12 20 20 12 12 19 19 23 23 20 20 5 5 5 11 11 11 26 26 26 5 5 9 9 26 26 8 8 8 27 27 27 28 28 28 5 5 29 29 30 30 2 2 10 10 1 1 1 34 34 34 35 35 35 15 15 15 36 36 36 37 37 37 14 14 38 38 16 16 39 39 40 40 6 6 41 41 17 17 43 43 18 18 46 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 24 24 24 11 11 15 15 15 14 14 22 22 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 19 19 19 19 20 20 20 20 20 20 23 23 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 24 24 24 24 24 24 23 23 23 23 22 22 22 22 25 25 25 3 8 16 34 35 10 17 21 44 9 11 26 9 11 26 14 29 30 14 29 30 4 6 4 6 4 5 4 5 23 41 23 41 7 42 7 42 6 42 19 45 13 27 28 13 27 28 13 27 28 1 3 1 3 1 3 31 32 33 31 32 33 31 32 33 2 17 2 17 2 17 21 38 21 38 18 36 37 18 36 37 18 36 37 24 39 40 24 39 40 24 39 40 22 43 22 43 25 46 25 46 25 46 7 45 7 45 2 44 2 44 47 48 47 3.2355 -175.6446 84.1866 -38.7732 -155.9026 179.5746 0.3963 -0.4768 179.8066 -73.3994 53.7934 166.3719 137.7116 -95.0956 17.483 64.6512 -57.5348 -173.4789 -144.8476 92.9664 -22.9777 140.9984 -41.1288 -8.7702 169.1026 143.3107 -34.6839 -31.33 150.6754 -175.9485 1.8299 -0.5767 177.2017 176.7966 -3.9588 1.1102 -179.6452 -1.1414 179.669 0.7548 -178.4906 -162.5926 -41.1149 75.3692 72.877 -165.6454 -49.1613 -43.3488 78.1289 -165.387 63.5387 -115.3335 -168.0375 13.0904 -49.9558 131.1721 179.2058 -61.4353 59.3296 59.2938 178.6527 -60.5824 -58.5932 60.7658 -178.4694 58.2628 -122.7879 -177.9982 0.9511 -61.329 117.6203 -0.1723 -178.3402 -179.179 2.6532 57.5598 -65.7874 179.3961 179.0527 55.7055 -59.111 -57.6927 178.9601 64.1436 60.7038 -61.9299 -178.2465 -176.5265 60.8398 -55.4768 -59.6243 177.742 61.4253 -0.118 -179.8428 178.0055 -1.7193 -123.1383 56.7516 0.19 -179.9202 116.6273 -63.4829 -0.0893 179.0952 -177.5131 1.6715 0.368 -179.9843 -179.9033 -0.2555 -179.5431 -0.7314 0.5705 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2356.0503299162 48 48 48 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 -0.0595645760 0.000000 5.448478 0.000000 2.262541 4.891265 0.000000 3.627740 4.500897 5.105845 0.000000 2.813892 2.982155 3.378328 2.300737 0.000000 3.669255 4.836639 5.073441 2.284188 2.365924 0.000000 5.152883 6.925857 6.781404 4.101365 4.555185 2.224643 0.000000 2.348790 3.672656 2.447571 3.545093 1.483569 2.874584 4.715035 0.000000 3.704394 3.339999 2.886617 4.807847 2.544436 3.959328 5.658544 1.530823 0.000000 3.386271 2.437282 3.490041 2.724246 1.478245 3.693678 5.911432 2.536647 3.251262 0.000000 1.341901 4.591472 1.205684 4.060511 2.442971 3.902021 5.608786 1.538968 2.559913 2.930915 0.000000 3.114874 3.974925 4.403559 1.213889 1.377907 1.424381 3.578842 2.480452 3.710659 2.407396 3.298819 0.000000 4.253659 4.796512 3.309310 5.995266 3.859537 4.754931 5.999302 2.530857 1.531708 4.705596 3.178035 4.839009 0.000000 4.466791 1.366678 3.820108 4.088376 2.480046 4.733681 6.931587 3.113440 3.101406 1.486077 3.626847 3.637871 4.587138 0.000000 1.454900 6.565316 2.742643 4.612099 4.129697 4.993292 6.302080 3.727267 4.951345 4.371752 2.401471 4.370255 5.373433 5.423769 0.000000 2.456129 6.482154 3.324574 4.595841 4.418453 5.622126 7.170015 4.425732 5.617791 4.170262 3.168661 4.670497 6.326579 5.221825 1.522870 0.000000 5.075577 2.233319 3.856196 5.320949 3.646691 5.972815 8.150565 3.916756 3.615073 2.607490 4.081982 4.886608 4.904216 1.360009 5.807695 5.498717 0.000000 2.987952 6.351653 4.348686 3.674319 4.240382 5.177859 6.719014 4.718251 6.061071 3.928814 3.862108 4.124416 6.991324 5.206250 2.570203 1.541203 5.745846 0.000000 4.510168 4.889140 5.501975 3.544974 2.981708 1.393740 2.262718 3.111517 3.703075 4.381791 4.429833 2.548017 4.267419 5.074402 5.919132 6.694263 6.263777 6.429336 0.000000 4.210973 6.186633 5.983318 2.862464 3.619018 1.380465 1.305128 4.015108 5.188173 4.866251 4.779669 2.476919 5.780654 6.031899 5.335276 6.041034 7.261301 5.477364 2.221270 0.000000 6.322319 2.235620 4.995687 6.306581 4.574157 6.744737 8.860679 4.804251 4.113434 3.713129 5.234716 5.800748 5.296676 2.239110 7.153694 6.923731 1.434456 7.146147 6.793977 8.097059 0.000000 6.456501 1.364984 5.478357 5.851959 4.219146 6.116237 8.155003 4.638371 3.934710 3.590598 5.438018 5.307523 5.208632 2.197148 7.490677 7.373022 2.232732 7.398621 6.025973 7.483691 1.358552 0.000000 5.303212 6.237962 6.521383 4.406009 4.245357 2.192621 1.384514 4.257910 4.868746 5.663496 5.422490 3.591317 5.141451 6.430579 6.617581 7.522852 7.615317 7.223432 1.364180 2.143556 8.147279 7.358565 0.000000 3.613818 7.521083 5.417050 4.055702 5.103553 5.399428 6.499446 5.551425 7.014684 5.094824 4.778946 4.627596 7.814792 6.482099 3.092831 2.544512 7.148773 1.503757 6.725609 5.311545 8.525197 8.662754 7.266504 0.000000 3.930752 7.630359 6.006938 3.576105 5.048360 4.776579 5.572721 5.610225 7.131108 5.301024 5.149827 4.240506 7.926430 6.771868 3.799063 3.624330 7.641438 2.510605 6.134458 4.421717 8.939939 8.877758 6.498774 1.331560 0.000000 2.473621 4.518022 3.132631 3.651306 2.075946 2.356271 3.834940 1.088857 2.140197 3.409368 2.105860 2.513916 2.623909 4.118013 3.892766 4.844741 4.991889 5.078862 2.459608 3.307788 5.816484 5.529029 3.398322 5.642462 5.505498 0.000000 4.477805 2.886778 3.918025 4.786420 2.647809 3.807473 5.476210 2.136162 1.092890 3.400434 3.468591 3.680403 2.171156 3.107269 5.814654 6.406944 3.810912 6.645627 3.307307 5.106829 4.032482 3.504385 4.521002 7.564472 7.542837 2.566707 0.000000 4.013061 3.019325 2.656563 5.218526 2.929417 4.784060 6.635877 2.161967 1.089425 3.123902 2.727128 4.260259 2.159172 2.600707 5.077552 5.525352 2.747153 6.065373 4.672946 6.050057 3.240013 3.354339 5.896873 7.194651 7.482210 3.035484 1.755147 0.000000 2.918240 3.332621 2.967470 3.114268 2.131654 4.264970 6.407638 2.810433 3.667992 1.094498 2.586090 2.956544 4.975006 2.102894 3.606520 3.196058 2.750411 3.116294 5.093439 5.290154 4.092632 4.297939 6.303659 4.438437 4.893467 3.701336 4.092453 3.411852 0.000000 4.054302 2.748416 4.503844 2.284171 2.070464 3.785607 5.955443 3.418868 4.205890 1.089795 3.864135 2.418498 5.675854 2.128789 4.962893 4.578948 3.282227 3.965398 4.612102 4.843425 4.255501 3.968923 5.831841 5.020176 5.098331 4.129342 4.179367 4.148251 1.754139 0.000000 5.295686 5.026138 4.092428 6.885283 4.682921 5.644505 6.851099 3.481019 2.171316 5.391416 4.144694 5.728092 1.092374 4.995352 6.371305 7.258435 5.140378 7.953931 5.004262 6.714472 5.255795 5.171644 5.862439 8.846172 8.982499 3.654162 2.511395 2.494083 5.720549 6.358541 0.000000 3.937275 5.424070 2.748808 6.321559 4.249712 5.250953 6.470768 2.801581 2.177222 4.983213 2.879546 5.235269 1.092556 4.961390 4.830603 5.856673 5.113941 6.728289 4.972697 6.172612 5.675714 5.818549 5.786481 7.546255 7.791967 2.927410 3.081477 2.514716 5.014504 6.013037 1.763270 0.000000 4.423009 5.364215 3.996225 5.982256 4.073192 4.382077 5.268275 2.791311 2.183402 5.178208 3.603524 4.785314 1.094860 5.261360 5.614823 6.713145 5.773532 7.274270 3.712560 5.251634 6.177475 5.918415 4.364503 7.915869 7.863847 2.439446 2.532895 3.076849 5.519408 6.051552 1.767693 1.772966 0.000000 2.081091 6.946996 2.468911 5.557425 4.726174 5.722244 6.985424 4.031797 5.007880 4.952822 2.554618 5.173652 5.190394 5.786363 1.090875 2.172294 5.967484 3.516266 6.478831 6.130532 7.263971 7.728260 7.178933 4.090520 4.853232 4.228546 5.986812 5.046675 4.167088 5.687754 6.116905 4.460126 5.514947 0.000000 2.014934 7.359453 3.719301 4.794346 4.694318 5.062063 6.028469 4.342709 5.665083 5.115428 3.213012 4.642501 5.986577 6.291051 1.089443 2.172473 6.794463 2.825057 6.046763 5.115077 8.129446 8.370304 6.541532 2.773182 3.299439 4.259746 6.469325 5.939812 4.440705 5.584314 7.030579 5.466621 6.049926 1.786109 0.000000 2.744789 5.875140 2.842391 4.808029 4.250095 5.867509 7.631005 4.242614 5.221793 3.734591 2.977597 4.790636 6.016168 4.546857 2.144650 1.094198 4.618758 2.174314 6.833344 6.505880 6.043575 6.627610 7.808147 3.479499 4.522458 4.880467 6.026252 4.933122 2.668153 4.257540 6.849629 5.555181 6.565067 2.469206 3.062934 0.000000 3.377150 7.511702 4.088598 5.594145 5.513171 6.634488 8.051439 5.451397 6.596452 5.229433 4.104628 5.730916 7.194560 6.219286 2.123233 1.096752 6.371074 2.174375 7.717370 6.945095 7.797173 8.343207 8.479879 2.798575 4.035837 5.827260 7.434871 6.462231 4.218452 5.606412 8.109055 6.616371 7.587634 2.464125 2.497978 1.755016 0.000000 4.908144 3.271404 3.489365 5.684255 4.092388 6.457056 8.619543 4.202322 4.048282 3.007227 3.959372 5.316911 5.186673 2.174744 5.388040 4.957351 1.078342 5.395923 6.869190 7.669947 2.260742 3.280568 8.187834 6.858532 7.523341 5.288589 4.486430 3.117824 2.732839 3.731850 5.479604 5.168826 6.112333 5.443254 6.431756 3.970808 5.714062 0.000000 2.694335 5.421567 4.107161 2.638136 3.276854 4.265203 5.974188 3.978065 5.334904 2.997937 3.431682 3.107878 6.396398 4.374993 2.845712 2.176669 5.102948 1.092386 5.516577 4.704163 6.446328 6.548816 6.388196 2.127783 2.615666 4.369267 5.797661 5.399608 2.370673 2.955887 7.345263 6.290168 6.652983 3.834266 3.194740 2.519572 3.079762 4.939675 0.000000 3.965937 6.591576 4.991822 4.249521 4.890315 6.018698 7.648645 5.502065 6.742878 4.271112 4.662970 4.842387 7.771302 5.418062 3.487684 2.147763 5.829811 1.097106 7.273709 6.375043 7.218774 7.556813 8.132096 2.133644 3.187258 5.985985 7.291401 6.609366 3.412033 4.165629 8.676368 7.517650 8.144059 4.306470 3.819856 2.449372 2.486990 5.409346 1.758196 0.000000 4.770895 4.161472 5.316798 3.956975 2.847025 2.163092 3.321431 2.892514 3.058750 4.137883 4.382545 2.870968 3.706582 4.524912 6.223503 6.941462 5.652002 6.784909 1.075665 3.245131 6.010020 5.179712 2.239228 7.288158 6.839625 2.500382 2.433424 3.997458 4.956590 4.475655 4.288879 4.567625 3.279861 6.683522 6.520069 6.912344 7.996985 6.350024 5.836430 7.562374 0.000000 4.189005 6.681243 6.200205 2.715768 4.003609 2.146131 2.135595 4.520601 5.853874 5.056778 5.006660 2.747651 6.509304 6.373176 5.090418 5.663344 7.579791 4.929762 3.246601 1.078010 8.538441 8.015555 3.198655 4.537216 3.508397 3.922043 5.881451 6.620994 5.321558 4.918866 7.497346 6.777685 6.060972 5.992824 4.734596 6.259059 6.486210 7.889714 4.260724 5.805472 4.221223 0.000000 7.172626 3.275344 5.625066 7.367758 5.606250 7.786257 9.881001 5.712243 4.892050 4.737444 6.032504 6.859619 5.900265 3.285806 7.910631 7.651013 2.258928 7.981263 7.785778 9.141231 1.078247 2.178730 9.127763 9.401373 9.893299 6.724926 4.859021 3.938144 5.007322 5.286804 5.708059 6.211535 6.847061 7.915201 8.926280 6.701122 8.450202 2.749690 7.356927 7.995611 6.963201 9.589899 0.000000 7.349096 2.076176 6.425000 6.499968 4.955388 6.595977 8.507773 5.378451 4.554837 4.487587 6.333034 5.936048 5.716267 3.191087 8.455262 8.393836 3.302205 8.365553 6.332623 7.952818 2.241968 1.076911 7.606159 9.580009 9.705535 6.164293 3.921767 4.104219 5.287652 4.757842 5.543052 6.445495 6.339992 8.701481 9.299248 7.679510 9.382502 4.334752 7.470079 8.537804 5.410930 8.562321 2.743682 0.000000 6.214522 6.895064 7.277608 5.460499 5.158192 3.248661 2.153107 5.034491 5.409807 6.577290 6.241437 4.620683 5.470753 7.210266 7.527437 8.506590 8.353176 8.273608 2.197562 3.165996 8.761897 7.915178 1.078800 8.308733 7.530924 4.154401 4.981023 6.468454 7.254114 6.782685 6.056196 6.176983 4.578714 8.008314 7.443167 8.770506 9.452847 8.967346 7.447783 9.192959 2.758011 4.184693 9.698811 8.052781 0.000000 4.311424 8.487007 5.985192 5.145791 6.101504 6.411141 7.381955 6.425418 7.860465 6.050926 5.488138 5.688070 8.563620 7.384158 3.462175 2.858973 7.935616 2.212017 7.713535 6.250230 9.342695 9.578420 8.197649 1.090302 2.094392 6.505659 8.486174 7.998107 5.298229 6.022378 9.594874 8.186501 8.680377 4.299602 3.018404 3.849432 2.677116 7.533316 3.085977 2.574028 8.288196 5.442589 10.165775 10.527440 9.217546 0.000000 4.786951 8.643540 6.930807 4.431435 6.001384 5.420241 5.828032 6.506197 8.036553 6.349098 6.062299 5.091271 8.739120 7.826814 4.571193 4.509718 8.717207 3.499925 6.740235 4.811633 10.007488 9.911654 6.910188 2.112295 1.084600 6.277787 8.435732 8.452770 5.970946 6.122014 9.812643 8.589321 8.584643 5.565978 3.874571 5.478483 4.759888 8.600023 3.698029 4.101596 7.542689 3.800472 10.967438 10.714640 7.893027 2.434577 0.000000 3.732476 6.848809 5.810053 2.578763 4.281098 3.843018 4.754848 5.007588 6.513130 4.637435 4.829417 3.313591 7.398658 6.123237 4.002529 3.930502 7.123502 2.758947 5.224973 3.538584 8.342167 8.144887 5.630892 2.106830 1.085871 4.883592 6.799801 6.926514 4.432185 4.352239 8.432776 7.404891 7.299283 5.085336 3.662667 4.670608 4.578620 7.150360 2.406024 3.469279 5.932732 2.656680 9.341453 8.909913 6.682767 3.069046 1.855376 0.000000 C18H23N3O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2509541 0.1945392 0.1492037 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= 688 RedAO= T EigKep= 2.61D-06 NBF= 688 NBsUse= 687 1.00D-06 EigRej= 9.75D-07 NBFU= 687 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= 710 709 710 710 710 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.25921045071 -1165.25921045 1 1.160508667928e+03 -7.428368124097e+03 2.746609480378e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323590392 LenY= 11323081310 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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. 14851 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 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= 800000000 NMat= 144 IRICut= 360 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 78.22% of shell-pairs survive, threshold= 0.20 IRatSp=78. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 5.47D-14 1.00D-09 XBig12= 2.30D+02 4.84D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 5.47D-14 1.00D-09 XBig12= 6.18D+01 1.25D+00. 144 vectors produced by pass 2 Test12= 5.47D-14 1.00D-09 XBig12= 6.27D-01 6.03D-02. 144 vectors produced by pass 3 Test12= 5.47D-14 1.00D-09 XBig12= 3.07D-03 3.99D-03. 144 vectors produced by pass 4 Test12= 5.47D-14 1.00D-09 XBig12= 7.23D-06 1.81D-04. 127 vectors produced by pass 5 Test12= 5.47D-14 1.00D-09 XBig12= 1.01D-08 5.76D-06. 37 vectors produced by pass 6 Test12= 5.47D-14 1.00D-09 XBig12= 1.21D-11 3.05D-07. 3 vectors produced by pass 7 Test12= 5.47D-14 1.00D-09 XBig12= 1.59D-14 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 887 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 238.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 271.342 13.529 251.007 -12.086 1.451 192.108 381.332 27.023 377.992 -24.846 -8.072 293.615 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT64891.800S Sun Jan 23 18:11:23 2022 -1.23702061e+00 -1.05330681e+00 5.95472663e-01 2.71342161e+02 1.35289304e+01 2.51006747e+02 -1.20860056e+01 1.45072712e+00 1.92107788e+02 -1.5499 -0.0007 0.0003 0.0003 2.5214 3.9832 14.0398 28.2195 31.0929 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 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AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 23-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C18H23N3O4)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/gas/CONF815/opt-b #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 pefurazoate CONF815 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 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 713 A 688 A 688 1084 713 92 92 2356.0503299162 48 48 48 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 -0.0595645760 0.000000 5.448478 0.000000 2.262541 4.891265 0.000000 3.627740 4.500897 5.105845 0.000000 2.813892 2.982155 3.378328 2.300737 0.000000 3.669255 4.836639 5.073441 2.284188 2.365924 0.000000 5.152883 6.925857 6.781404 4.101365 4.555185 2.224643 0.000000 2.348790 3.672656 2.447571 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4.144694 5.728092 1.092374 4.995352 6.371305 7.258435 5.140378 7.953931 5.004262 6.714472 5.255795 5.171644 5.862439 8.846172 8.982499 3.654162 2.511395 2.494083 5.720549 6.358541 0.000000 3.937275 5.424070 2.748808 6.321559 4.249712 5.250953 6.470768 2.801581 2.177222 4.983213 2.879546 5.235269 1.092556 4.961390 4.830603 5.856673 5.113941 6.728289 4.972697 6.172612 5.675714 5.818549 5.786481 7.546255 7.791967 2.927410 3.081477 2.514716 5.014504 6.013037 1.763270 0.000000 4.423009 5.364215 3.996225 5.982256 4.073192 4.382077 5.268275 2.791311 2.183402 5.178208 3.603524 4.785314 1.094860 5.261360 5.614823 6.713145 5.773532 7.274270 3.712560 5.251634 6.177475 5.918415 4.364503 7.915869 7.863847 2.439446 2.532895 3.076849 5.519408 6.051552 1.767693 1.772966 0.000000 2.081091 6.946996 2.468911 5.557425 4.726174 5.722244 6.985424 4.031797 5.007880 4.952822 2.554618 5.173652 5.190394 5.786363 1.090875 2.172294 5.967484 3.516266 6.478831 6.130532 7.263971 7.728260 7.178933 4.090520 4.853232 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6.616371 7.587634 2.464125 2.497978 1.755016 0.000000 4.908144 3.271404 3.489365 5.684255 4.092388 6.457056 8.619543 4.202322 4.048282 3.007227 3.959372 5.316911 5.186673 2.174744 5.388040 4.957351 1.078342 5.395923 6.869190 7.669947 2.260742 3.280568 8.187834 6.858532 7.523341 5.288589 4.486430 3.117824 2.732839 3.731850 5.479604 5.168826 6.112333 5.443254 6.431756 3.970808 5.714062 0.000000 2.694335 5.421567 4.107161 2.638136 3.276854 4.265203 5.974188 3.978065 5.334904 2.997937 3.431682 3.107878 6.396398 4.374993 2.845712 2.176669 5.102948 1.092386 5.516577 4.704163 6.446328 6.548816 6.388196 2.127783 2.615666 4.369267 5.797661 5.399608 2.370673 2.955887 7.345263 6.290168 6.652983 3.834266 3.194740 2.519572 3.079762 4.939675 0.000000 3.965937 6.591576 4.991822 4.249521 4.890315 6.018698 7.648645 5.502065 6.742878 4.271112 4.662970 4.842387 7.771302 5.418062 3.487684 2.147763 5.829811 1.097106 7.273709 6.375043 7.218774 7.556813 8.132096 2.133644 3.187258 5.985985 7.291401 6.609366 3.412033 4.165629 8.676368 7.517650 8.144059 4.306470 3.819856 2.449372 2.486990 5.409346 1.758196 0.000000 4.770895 4.161472 5.316798 3.956975 2.847025 2.163092 3.321431 2.892514 3.058750 4.137883 4.382545 2.870968 3.706582 4.524912 6.223503 6.941462 5.652002 6.784909 1.075665 3.245131 6.010020 5.179712 2.239228 7.288158 6.839625 2.500382 2.433424 3.997458 4.956590 4.475655 4.288879 4.567625 3.279861 6.683522 6.520069 6.912344 7.996985 6.350024 5.836430 7.562374 0.000000 4.189005 6.681243 6.200205 2.715768 4.003609 2.146131 2.135595 4.520601 5.853874 5.056778 5.006660 2.747651 6.509304 6.373176 5.090418 5.663344 7.579791 4.929762 3.246601 1.078010 8.538441 8.015555 3.198655 4.537216 3.508397 3.922043 5.881451 6.620994 5.321558 4.918866 7.497346 6.777685 6.060972 5.992824 4.734596 6.259059 6.486210 7.889714 4.260724 5.805472 4.221223 0.000000 7.172626 3.275344 5.625066 7.367758 5.606250 7.786257 9.881001 5.712243 4.892050 4.737444 6.032504 6.859619 5.900265 3.285806 7.910631 7.651013 2.258928 7.981263 7.785778 9.141231 1.078247 2.178730 9.127763 9.401373 9.893299 6.724926 4.859021 3.938144 5.007322 5.286804 5.708059 6.211535 6.847061 7.915201 8.926280 6.701122 8.450202 2.749690 7.356927 7.995611 6.963201 9.589899 0.000000 7.349096 2.076176 6.425000 6.499968 4.955388 6.595977 8.507773 5.378451 4.554837 4.487587 6.333034 5.936048 5.716267 3.191087 8.455262 8.393836 3.302205 8.365553 6.332623 7.952818 2.241968 1.076911 7.606159 9.580009 9.705535 6.164293 3.921767 4.104219 5.287652 4.757842 5.543052 6.445495 6.339992 8.701481 9.299248 7.679510 9.382502 4.334752 7.470079 8.537804 5.410930 8.562321 2.743682 0.000000 6.214522 6.895064 7.277608 5.460499 5.158192 3.248661 2.153107 5.034491 5.409807 6.577290 6.241437 4.620683 5.470753 7.210266 7.527437 8.506590 8.353176 8.273608 2.197562 3.165996 8.761897 7.915178 1.078800 8.308733 7.530924 4.154401 4.981023 6.468454 7.254114 6.782685 6.056196 6.176983 4.578714 8.008314 7.443167 8.770506 9.452847 8.967346 7.447783 9.192959 2.758011 4.184693 9.698811 8.052781 0.000000 4.311424 8.487007 5.985192 5.145791 6.101504 6.411141 7.381955 6.425418 7.860465 6.050926 5.488138 5.688070 8.563620 7.384158 3.462175 2.858973 7.935616 2.212017 7.713535 6.250230 9.342695 9.578420 8.197649 1.090302 2.094392 6.505659 8.486174 7.998107 5.298229 6.022378 9.594874 8.186501 8.680377 4.299602 3.018404 3.849432 2.677116 7.533316 3.085977 2.574028 8.288196 5.442589 10.165775 10.527440 9.217546 0.000000 4.786951 8.643540 6.930807 4.431435 6.001384 5.420241 5.828032 6.506197 8.036553 6.349098 6.062299 5.091271 8.739120 7.826814 4.571193 4.509718 8.717207 3.499925 6.740235 4.811633 10.007488 9.911654 6.910188 2.112295 1.084600 6.277787 8.435732 8.452770 5.970946 6.122014 9.812643 8.589321 8.584643 5.565978 3.874571 5.478483 4.759888 8.600023 3.698029 4.101596 7.542689 3.800472 10.967438 10.714640 7.893027 2.434577 0.000000 3.732476 6.848809 5.810053 2.578763 4.281098 3.843018 4.754848 5.007588 6.513130 4.637435 4.829417 3.313591 7.398658 6.123237 4.002529 3.930502 7.123502 2.758947 5.224973 3.538584 8.342167 8.144887 5.630892 2.106830 1.085871 4.883592 6.799801 6.926514 4.432185 4.352239 8.432776 7.404891 7.299283 5.085336 3.662667 4.670608 4.578620 7.150360 2.406024 3.469279 5.932732 2.656680 9.341453 8.909913 6.682767 3.069046 1.855376 0.000000 C18H23N3O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2509541 0.1945392 0.1492037 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= 688 RedAO= T EigKep= 2.61D-06 NBF= 688 NBsUse= 687 1.00D-06 EigRej= 9.75D-07 NBFU= 687 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= 710 710 710 710 710 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.25921045071 -1165.25921045 1 1.160508667655e+03 -7.428368124961e+03 2.746609481515e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323590392 LenY= 11323081310 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. PT384.500S Sun Jan 23 18:12:14 2022 GINC-ESTREMERA PAULAPLA 23-Jan-2022 0 Wavefunction pefurazoate CONF815 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.2592105 RMSD=2.973e-09 Dipole=-1.4709022,-0.5090922,0.7560019 Quadrupole=-2.7034898,9.0459133,-6.3424235,-10.6585394,4.8348901,1.1276489 PG=C01 [X(C18H23N3O4)] 0 0.9564762337 -1.3111752779 1.2755994503 0 -3.0404611275 1.3725595233 -1.2754742384 0 -1.0552803012 -1.2961388538 2.3108301648 0 1.1642421042 -0.0041097041 -2.102108825 0 -0.3057883404 0.5461680883 -0.4199691302 0 1.74947167 1.6880513694 -0.6837953362 0 3.6921556878 2.7289783624 -0.3813303826 0 -0.294848385 0.6646805742 1.0588178656 0 -1.439912369 1.4882611409 1.6537663642 0 -1.3198418074 -0.3367239769 -1.0343029572 0 -0.2078629589 -0.7556486559 1.6449254736 0 0.8679873813 0.6629647567 -1.132175657 0 -1.1324824099 1.9189246264 3.0911758007 0 -2.7164467761 0.1246618078 -0.822072165 0 1.2058218655 -2.6969237996 1.6420176631 0 0.5833811943 -3.6520211231 0.6323194733 0 -3.8064028315 -0.4629678188 -0.259655489 0 1.0743210265 -3.4439579004 -0.8137080072 0 1.4513825037 2.9396988559 -0.1480407197 0 3.123082348 1.6358141949 -0.8108721898 0 -4.8792009671 0.483258775 -0.3665315569 0 -4.3583674297 1.5756587142 -0.9838313122 0 2.6571341978 3.5538251186 0.025164648 0 2.5561425469 -3.6428445903 -0.9747493579 0 3.3910101214 -2.7289567267 -1.4655225195 0 0.6465154596 1.1424387026 1.3256344603 0 -1.5901702173 2.3627602007 1.0157362216 0 -2.3648261942 0.9130474516 1.6311884998 0 -1.2353191827 -1.3582391982 -0.6505222861 0 -1.0889500954 -0.3790101983 -2.0985178503 0 -1.95211883 2.5168273664 3.4961317178 0 -1.0041642341 1.0504426985 3.7415241258 0 -0.2206007072 2.5228848925 3.1403998049 0 0.8162696041 -2.8711010318 2.6459696149 0 2.2925727882 -2.7733873361 1.6453868131 0 -0.5056679132 -3.5553529879 0.6758784913 0 0.8183345573 -4.6709898183 0.9630226552 0 -3.8309059035 -1.4376740321 0.2009629633 0 0.8083830642 -2.4441741346 -1.1644462252 0 0.5419212578 -4.1576574247 -1.4546636771 0 0.4372734616 3.2602072735 0.0129330219 0 3.612640413 0.7632586349 -1.2122274002 0 -5.8951963608 0.3646041936 -0.0255168849 0 -4.7656487537 2.5276413635 -1.2797828018 0 2.8457081826 4.54511639 0.4067291409 0 2.9475742004 -4.6100949232 -0.6585756986 0 4.4526409294 -2.9261483057 -1.567566549 0 3.0269688109 -1.761176854 -1.7971737569 Gaussian 16 23-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C18H23N3O4)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/gas/CONF815/opt-b #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 pefurazoate CONF815 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 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 713 A 688 A 688 1084 713 92 92 2356.0503299162 48 48 48 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 -0.0595645760 0.000000 5.448478 0.000000 2.262541 4.891265 0.000000 3.627740 4.500897 5.105845 0.000000 2.813892 2.982155 3.378328 2.300737 0.000000 3.669255 4.836639 5.073441 2.284188 2.365924 0.000000 5.152883 6.925857 6.781404 4.101365 4.555185 2.224643 0.000000 2.348790 3.672656 2.447571 3.545093 1.483569 2.874584 4.715035 0.000000 3.704394 3.339999 2.886617 4.807847 2.544436 3.959328 5.658544 1.530823 0.000000 3.386271 2.437282 3.490041 2.724246 1.478245 3.693678 5.911432 2.536647 3.251262 0.000000 1.341901 4.591472 1.205684 4.060511 2.442971 3.902021 5.608786 1.538968 2.559913 2.930915 0.000000 3.114874 3.974925 4.403559 1.213889 1.377907 1.424381 3.578842 2.480452 3.710659 2.407396 3.298819 0.000000 4.253659 4.796512 3.309310 5.995266 3.859537 4.754931 5.999302 2.530857 1.531708 4.705596 3.178035 4.839009 0.000000 4.466791 1.366678 3.820108 4.088376 2.480046 4.733681 6.931587 3.113440 3.101406 1.486077 3.626847 3.637871 4.587138 0.000000 1.454900 6.565316 2.742643 4.612099 4.129697 4.993292 6.302080 3.727267 4.951345 4.371752 2.401471 4.370255 5.373433 5.423769 0.000000 2.456129 6.482154 3.324574 4.595841 4.418453 5.622126 7.170015 4.425732 5.617791 4.170262 3.168661 4.670497 6.326579 5.221825 1.522870 0.000000 5.075577 2.233319 3.856196 5.320949 3.646691 5.972815 8.150565 3.916756 3.615073 2.607490 4.081982 4.886608 4.904216 1.360009 5.807695 5.498717 0.000000 2.987952 6.351653 4.348686 3.674319 4.240382 5.177859 6.719014 4.718251 6.061071 3.928814 3.862108 4.124416 6.991324 5.206250 2.570203 1.541203 5.745846 0.000000 4.510168 4.889140 5.501975 3.544974 2.981708 1.393740 2.262718 3.111517 3.703075 4.381791 4.429833 2.548017 4.267419 5.074402 5.919132 6.694263 6.263777 6.429336 0.000000 4.210973 6.186633 5.983318 2.862464 3.619018 1.380465 1.305128 4.015108 5.188173 4.866251 4.779669 2.476919 5.780654 6.031899 5.335276 6.041034 7.261301 5.477364 2.221270 0.000000 6.322319 2.235620 4.995687 6.306581 4.574157 6.744737 8.860679 4.804251 4.113434 3.713129 5.234716 5.800748 5.296676 2.239110 7.153694 6.923731 1.434456 7.146147 6.793977 8.097059 0.000000 6.456501 1.364984 5.478357 5.851959 4.219146 6.116237 8.155003 4.638371 3.934710 3.590598 5.438018 5.307523 5.208632 2.197148 7.490677 7.373022 2.232732 7.398621 6.025973 7.483691 1.358552 0.000000 5.303212 6.237962 6.521383 4.406009 4.245357 2.192621 1.384514 4.257910 4.868746 5.663496 5.422490 3.591317 5.141451 6.430579 6.617581 7.522852 7.615317 7.223432 1.364180 2.143556 8.147279 7.358565 0.000000 3.613818 7.521083 5.417050 4.055702 5.103553 5.399428 6.499446 5.551425 7.014684 5.094824 4.778946 4.627596 7.814792 6.482099 3.092831 2.544512 7.148773 1.503757 6.725609 5.311545 8.525197 8.662754 7.266504 0.000000 3.930752 7.630359 6.006938 3.576105 5.048360 4.776579 5.572721 5.610225 7.131108 5.301024 5.149827 4.240506 7.926430 6.771868 3.799063 3.624330 7.641438 2.510605 6.134458 4.421717 8.939939 8.877758 6.498774 1.331560 0.000000 2.473621 4.518022 3.132631 3.651306 2.075946 2.356271 3.834940 1.088857 2.140197 3.409368 2.105860 2.513916 2.623909 4.118013 3.892766 4.844741 4.991889 5.078862 2.459608 3.307788 5.816484 5.529029 3.398322 5.642462 5.505498 0.000000 4.477805 2.886778 3.918025 4.786420 2.647809 3.807473 5.476210 2.136162 1.092890 3.400434 3.468591 3.680403 2.171156 3.107269 5.814654 6.406944 3.810912 6.645627 3.307307 5.106829 4.032482 3.504385 4.521002 7.564472 7.542837 2.566707 0.000000 4.013061 3.019325 2.656563 5.218526 2.929417 4.784060 6.635877 2.161967 1.089425 3.123902 2.727128 4.260259 2.159172 2.600707 5.077552 5.525352 2.747153 6.065373 4.672946 6.050057 3.240013 3.354339 5.896873 7.194651 7.482210 3.035484 1.755147 0.000000 2.918240 3.332621 2.967470 3.114268 2.131654 4.264970 6.407638 2.810433 3.667992 1.094498 2.586090 2.956544 4.975006 2.102894 3.606520 3.196058 2.750411 3.116294 5.093439 5.290154 4.092632 4.297939 6.303659 4.438437 4.893467 3.701336 4.092453 3.411852 0.000000 4.054302 2.748416 4.503844 2.284171 2.070464 3.785607 5.955443 3.418868 4.205890 1.089795 3.864135 2.418498 5.675854 2.128789 4.962893 4.578948 3.282227 3.965398 4.612102 4.843425 4.255501 3.968923 5.831841 5.020176 5.098331 4.129342 4.179367 4.148251 1.754139 0.000000 5.295686 5.026138 4.092428 6.885283 4.682921 5.644505 6.851099 3.481019 2.171316 5.391416 4.144694 5.728092 1.092374 4.995352 6.371305 7.258435 5.140378 7.953931 5.004262 6.714472 5.255795 5.171644 5.862439 8.846172 8.982499 3.654162 2.511395 2.494083 5.720549 6.358541 0.000000 3.937275 5.424070 2.748808 6.321559 4.249712 5.250953 6.470768 2.801581 2.177222 4.983213 2.879546 5.235269 1.092556 4.961390 4.830603 5.856673 5.113941 6.728289 4.972697 6.172612 5.675714 5.818549 5.786481 7.546255 7.791967 2.927410 3.081477 2.514716 5.014504 6.013037 1.763270 0.000000 4.423009 5.364215 3.996225 5.982256 4.073192 4.382077 5.268275 2.791311 2.183402 5.178208 3.603524 4.785314 1.094860 5.261360 5.614823 6.713145 5.773532 7.274270 3.712560 5.251634 6.177475 5.918415 4.364503 7.915869 7.863847 2.439446 2.532895 3.076849 5.519408 6.051552 1.767693 1.772966 0.000000 2.081091 6.946996 2.468911 5.557425 4.726174 5.722244 6.985424 4.031797 5.007880 4.952822 2.554618 5.173652 5.190394 5.786363 1.090875 2.172294 5.967484 3.516266 6.478831 6.130532 7.263971 7.728260 7.178933 4.090520 4.853232 4.228546 5.986812 5.046675 4.167088 5.687754 6.116905 4.460126 5.514947 0.000000 2.014934 7.359453 3.719301 4.794346 4.694318 5.062063 6.028469 4.342709 5.665083 5.115428 3.213012 4.642501 5.986577 6.291051 1.089443 2.172473 6.794463 2.825057 6.046763 5.115077 8.129446 8.370304 6.541532 2.773182 3.299439 4.259746 6.469325 5.939812 4.440705 5.584314 7.030579 5.466621 6.049926 1.786109 0.000000 2.744789 5.875140 2.842391 4.808029 4.250095 5.867509 7.631005 4.242614 5.221793 3.734591 2.977597 4.790636 6.016168 4.546857 2.144650 1.094198 4.618758 2.174314 6.833344 6.505880 6.043575 6.627610 7.808147 3.479499 4.522458 4.880467 6.026252 4.933122 2.668153 4.257540 6.849629 5.555181 6.565067 2.469206 3.062934 0.000000 3.377150 7.511702 4.088598 5.594145 5.513171 6.634488 8.051439 5.451397 6.596452 5.229433 4.104628 5.730916 7.194560 6.219286 2.123233 1.096752 6.371074 2.174375 7.717370 6.945095 7.797173 8.343207 8.479879 2.798575 4.035837 5.827260 7.434871 6.462231 4.218452 5.606412 8.109055 6.616371 7.587634 2.464125 2.497978 1.755016 0.000000 4.908144 3.271404 3.489365 5.684255 4.092388 6.457056 8.619543 4.202322 4.048282 3.007227 3.959372 5.316911 5.186673 2.174744 5.388040 4.957351 1.078342 5.395923 6.869190 7.669947 2.260742 3.280568 8.187834 6.858532 7.523341 5.288589 4.486430 3.117824 2.732839 3.731850 5.479604 5.168826 6.112333 5.443254 6.431756 3.970808 5.714062 0.000000 2.694335 5.421567 4.107161 2.638136 3.276854 4.265203 5.974188 3.978065 5.334904 2.997937 3.431682 3.107878 6.396398 4.374993 2.845712 2.176669 5.102948 1.092386 5.516577 4.704163 6.446328 6.548816 6.388196 2.127783 2.615666 4.369267 5.797661 5.399608 2.370673 2.955887 7.345263 6.290168 6.652983 3.834266 3.194740 2.519572 3.079762 4.939675 0.000000 3.965937 6.591576 4.991822 4.249521 4.890315 6.018698 7.648645 5.502065 6.742878 4.271112 4.662970 4.842387 7.771302 5.418062 3.487684 2.147763 5.829811 1.097106 7.273709 6.375043 7.218774 7.556813 8.132096 2.133644 3.187258 5.985985 7.291401 6.609366 3.412033 4.165629 8.676368 7.517650 8.144059 4.306470 3.819856 2.449372 2.486990 5.409346 1.758196 0.000000 4.770895 4.161472 5.316798 3.956975 2.847025 2.163092 3.321431 2.892514 3.058750 4.137883 4.382545 2.870968 3.706582 4.524912 6.223503 6.941462 5.652002 6.784909 1.075665 3.245131 6.010020 5.179712 2.239228 7.288158 6.839625 2.500382 2.433424 3.997458 4.956590 4.475655 4.288879 4.567625 3.279861 6.683522 6.520069 6.912344 7.996985 6.350024 5.836430 7.562374 0.000000 4.189005 6.681243 6.200205 2.715768 4.003609 2.146131 2.135595 4.520601 5.853874 5.056778 5.006660 2.747651 6.509304 6.373176 5.090418 5.663344 7.579791 4.929762 3.246601 1.078010 8.538441 8.015555 3.198655 4.537216 3.508397 3.922043 5.881451 6.620994 5.321558 4.918866 7.497346 6.777685 6.060972 5.992824 4.734596 6.259059 6.486210 7.889714 4.260724 5.805472 4.221223 0.000000 7.172626 3.275344 5.625066 7.367758 5.606250 7.786257 9.881001 5.712243 4.892050 4.737444 6.032504 6.859619 5.900265 3.285806 7.910631 7.651013 2.258928 7.981263 7.785778 9.141231 1.078247 2.178730 9.127763 9.401373 9.893299 6.724926 4.859021 3.938144 5.007322 5.286804 5.708059 6.211535 6.847061 7.915201 8.926280 6.701122 8.450202 2.749690 7.356927 7.995611 6.963201 9.589899 0.000000 7.349096 2.076176 6.425000 6.499968 4.955388 6.595977 8.507773 5.378451 4.554837 4.487587 6.333034 5.936048 5.716267 3.191087 8.455262 8.393836 3.302205 8.365553 6.332623 7.952818 2.241968 1.076911 7.606159 9.580009 9.705535 6.164293 3.921767 4.104219 5.287652 4.757842 5.543052 6.445495 6.339992 8.701481 9.299248 7.679510 9.382502 4.334752 7.470079 8.537804 5.410930 8.562321 2.743682 0.000000 6.214522 6.895064 7.277608 5.460499 5.158192 3.248661 2.153107 5.034491 5.409807 6.577290 6.241437 4.620683 5.470753 7.210266 7.527437 8.506590 8.353176 8.273608 2.197562 3.165996 8.761897 7.915178 1.078800 8.308733 7.530924 4.154401 4.981023 6.468454 7.254114 6.782685 6.056196 6.176983 4.578714 8.008314 7.443167 8.770506 9.452847 8.967346 7.447783 9.192959 2.758011 4.184693 9.698811 8.052781 0.000000 4.311424 8.487007 5.985192 5.145791 6.101504 6.411141 7.381955 6.425418 7.860465 6.050926 5.488138 5.688070 8.563620 7.384158 3.462175 2.858973 7.935616 2.212017 7.713535 6.250230 9.342695 9.578420 8.197649 1.090302 2.094392 6.505659 8.486174 7.998107 5.298229 6.022378 9.594874 8.186501 8.680377 4.299602 3.018404 3.849432 2.677116 7.533316 3.085977 2.574028 8.288196 5.442589 10.165775 10.527440 9.217546 0.000000 4.786951 8.643540 6.930807 4.431435 6.001384 5.420241 5.828032 6.506197 8.036553 6.349098 6.062299 5.091271 8.739120 7.826814 4.571193 4.509718 8.717207 3.499925 6.740235 4.811633 10.007488 9.911654 6.910188 2.112295 1.084600 6.277787 8.435732 8.452770 5.970946 6.122014 9.812643 8.589321 8.584643 5.565978 3.874571 5.478483 4.759888 8.600023 3.698029 4.101596 7.542689 3.800472 10.967438 10.714640 7.893027 2.434577 0.000000 3.732476 6.848809 5.810053 2.578763 4.281098 3.843018 4.754848 5.007588 6.513130 4.637435 4.829417 3.313591 7.398658 6.123237 4.002529 3.930502 7.123502 2.758947 5.224973 3.538584 8.342167 8.144887 5.630892 2.106830 1.085871 4.883592 6.799801 6.926514 4.432185 4.352239 8.432776 7.404891 7.299283 5.085336 3.662667 4.670608 4.578620 7.150360 2.406024 3.469279 5.932732 2.656680 9.341453 8.909913 6.682767 3.069046 1.855376 0.000000 C18H23N3O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2509541 0.1945392 0.1492037 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= 688 RedAO= T EigKep= 2.61D-06 NBF= 688 NBsUse= 687 1.00D-06 EigRej= 9.75D-07 NBFU= 687 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= 710 710 710 710 710 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.25921045071 -1165.25921045 1 1.160508667655e+03 -7.428368124961e+03 2.746609481515e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323590392 LenY= 11323081310 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.7491 261.07 0.0067 0.000 92 93 0.69227 -1165.08468380 2 Singlet-A 4.8852 253.79 0.0298 0.000 91 93 0.68698 3 Singlet-A 5.1911 238.84 0.0492 0.000 89 93 0.59546 89 94 0.18887 89 95 -0.12642 90 93 -0.12663 4 Singlet-A 5.3494 231.77 0.0050 0.000 89 93 0.12184 90 93 0.69419 5 Singlet-A 5.4102 229.17 0.0321 0.000 84 93 -0.12176 85 93 0.13054 87 93 0.15986 88 93 0.44116 92 94 0.41829 92 95 -0.18192 6 Singlet-A 5.4799 226.25 0.0510 0.000 88 93 -0.44822 89 94 0.11562 92 94 0.47069 92 95 -0.16874 7 Singlet-A 5.5340 224.04 0.0053 0.000 84 93 -0.11804 85 93 0.21478 87 93 0.45407 88 93 -0.14111 89 93 -0.20596 89 94 0.17908 89 95 -0.11558 91 94 0.22147 92 94 -0.14841 8 Singlet-A 5.6456 219.61 0.0081 0.000 87 93 -0.18847 91 94 0.65449 9 Singlet-A 5.7600 215.25 0.0052 0.000 92 96 0.50088 92 97 0.41032 92 98 0.12275 92 99 0.23350 10 Singlet-A 5.8260 212.81 0.1446 0.000 85 93 0.14260 87 93 -0.26312 88 93 0.11247 89 93 -0.15812 89 94 0.36184 92 94 0.12407 92 95 0.39129 PT23058.500S Sun Jan 23 19:00:24 2022 GINC-ESTREMERA PAULAPLA 23-Jan-2022 0 Electronic spectrum pefurazoate CONF815 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.2592105 RMSD=2.798e-09 PG=C01 [X(C18H23N3O4)] 0 0.9564762337 -1.3111752779 1.2755994503 0 -3.0404611275 1.3725595233 -1.2754742384 0 -1.0552803012 -1.2961388538 2.3108301648 0 1.1642421042 -0.0041097041 -2.102108825 0 -0.3057883404 0.5461680883 -0.4199691302 0 1.74947167 1.6880513694 -0.6837953362 0 3.6921556878 2.7289783624 -0.3813303826 0 -0.294848385 0.6646805742 1.0588178656 0 -1.439912369 1.4882611409 1.6537663642 0 -1.3198418074 -0.3367239769 -1.0343029572 0 -0.2078629589 -0.7556486559 1.6449254736 0 0.8679873813 0.6629647567 -1.132175657 0 -1.1324824099 1.9189246264 3.0911758007 0 -2.7164467761 0.1246618078 -0.822072165 0 1.2058218655 -2.6969237996 1.6420176631 0 0.5833811943 -3.6520211231 0.6323194733 0 -3.8064028315 -0.4629678188 -0.259655489 0 1.0743210265 -3.4439579004 -0.8137080072 0 1.4513825037 2.9396988559 -0.1480407197 0 3.123082348 1.6358141949 -0.8108721898 0 -4.8792009671 0.483258775 -0.3665315569 0 -4.3583674297 1.5756587142 -0.9838313122 0 2.6571341978 3.5538251186 0.025164648 0 2.5561425469 -3.6428445903 -0.9747493579 0 3.3910101214 -2.7289567267 -1.4655225195 0 0.6465154596 1.1424387026 1.3256344603 0 -1.5901702173 2.3627602007 1.0157362216 0 -2.3648261942 0.9130474516 1.6311884998 0 -1.2353191827 -1.3582391982 -0.6505222861 0 -1.0889500954 -0.3790101983 -2.0985178503 0 -1.95211883 2.5168273664 3.4961317178 0 -1.0041642341 1.0504426985 3.7415241258 0 -0.2206007072 2.5228848925 3.1403998049 0 0.8162696041 -2.8711010318 2.6459696149 0 2.2925727882 -2.7733873361 1.6453868131 0 -0.5056679132 -3.5553529879 0.6758784913 0 0.8183345573 -4.6709898183 0.9630226552 0 -3.8309059035 -1.4376740321 0.2009629633 0 0.8083830642 -2.4441741346 -1.1644462252 0 0.5419212578 -4.1576574247 -1.4546636771 0 0.4372734616 3.2602072735 0.0129330219 0 3.612640413 0.7632586349 -1.2122274002 0 -5.8951963608 0.3646041936 -0.0255168849 0 -4.7656487537 2.5276413635 -1.2797828018 0 2.8457081826 4.54511639 0.4067291409 0 2.9475742004 -4.6100949232 -0.6585756986 0 4.4526409294 -2.9261483057 -1.567566549 0 3.0269688109 -1.761176854 -1.7971737569 Gaussian 16 23-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C18H23N3O4)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/gas/CONF815/opt-b #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 pefurazoate CONF815 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 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 1332 A 1182 A 1182 1703 1332 92 92 2356.0503299162 48 48 48 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 -0.0595645760 0.000000 5.448478 0.000000 2.262541 4.891265 0.000000 3.627740 4.500897 5.105845 0.000000 2.813892 2.982155 3.378328 2.300737 0.000000 3.669255 4.836639 5.073441 2.284188 2.365924 0.000000 5.152883 6.925857 6.781404 4.101365 4.555185 2.224643 0.000000 2.348790 3.672656 2.447571 3.545093 1.483569 2.874584 4.715035 0.000000 3.704394 3.339999 2.886617 4.807847 2.544436 3.959328 5.658544 1.530823 0.000000 3.386271 2.437282 3.490041 2.724246 1.478245 3.693678 5.911432 2.536647 3.251262 0.000000 1.341901 4.591472 1.205684 4.060511 2.442971 3.902021 5.608786 1.538968 2.559913 2.930915 0.000000 3.114874 3.974925 4.403559 1.213889 1.377907 1.424381 3.578842 2.480452 3.710659 2.407396 3.298819 0.000000 4.253659 4.796512 3.309310 5.995266 3.859537 4.754931 5.999302 2.530857 1.531708 4.705596 3.178035 4.839009 0.000000 4.466791 1.366678 3.820108 4.088376 2.480046 4.733681 6.931587 3.113440 3.101406 1.486077 3.626847 3.637871 4.587138 0.000000 1.454900 6.565316 2.742643 4.612099 4.129697 4.993292 6.302080 3.727267 4.951345 4.371752 2.401471 4.370255 5.373433 5.423769 0.000000 2.456129 6.482154 3.324574 4.595841 4.418453 5.622126 7.170015 4.425732 5.617791 4.170262 3.168661 4.670497 6.326579 5.221825 1.522870 0.000000 5.075577 2.233319 3.856196 5.320949 3.646691 5.972815 8.150565 3.916756 3.615073 2.607490 4.081982 4.886608 4.904216 1.360009 5.807695 5.498717 0.000000 2.987952 6.351653 4.348686 3.674319 4.240382 5.177859 6.719014 4.718251 6.061071 3.928814 3.862108 4.124416 6.991324 5.206250 2.570203 1.541203 5.745846 0.000000 4.510168 4.889140 5.501975 3.544974 2.981708 1.393740 2.262718 3.111517 3.703075 4.381791 4.429833 2.548017 4.267419 5.074402 5.919132 6.694263 6.263777 6.429336 0.000000 4.210973 6.186633 5.983318 2.862464 3.619018 1.380465 1.305128 4.015108 5.188173 4.866251 4.779669 2.476919 5.780654 6.031899 5.335276 6.041034 7.261301 5.477364 2.221270 0.000000 6.322319 2.235620 4.995687 6.306581 4.574157 6.744737 8.860679 4.804251 4.113434 3.713129 5.234716 5.800748 5.296676 2.239110 7.153694 6.923731 1.434456 7.146147 6.793977 8.097059 0.000000 6.456501 1.364984 5.478357 5.851959 4.219146 6.116237 8.155003 4.638371 3.934710 3.590598 5.438018 5.307523 5.208632 2.197148 7.490677 7.373022 2.232732 7.398621 6.025973 7.483691 1.358552 0.000000 5.303212 6.237962 6.521383 4.406009 4.245357 2.192621 1.384514 4.257910 4.868746 5.663496 5.422490 3.591317 5.141451 6.430579 6.617581 7.522852 7.615317 7.223432 1.364180 2.143556 8.147279 7.358565 0.000000 3.613818 7.521083 5.417050 4.055702 5.103553 5.399428 6.499446 5.551425 7.014684 5.094824 4.778946 4.627596 7.814792 6.482099 3.092831 2.544512 7.148773 1.503757 6.725609 5.311545 8.525197 8.662754 7.266504 0.000000 3.930752 7.630359 6.006938 3.576105 5.048360 4.776579 5.572721 5.610225 7.131108 5.301024 5.149827 4.240506 7.926430 6.771868 3.799063 3.624330 7.641438 2.510605 6.134458 4.421717 8.939939 8.877758 6.498774 1.331560 0.000000 2.473621 4.518022 3.132631 3.651306 2.075946 2.356271 3.834940 1.088857 2.140197 3.409368 2.105860 2.513916 2.623909 4.118013 3.892766 4.844741 4.991889 5.078862 2.459608 3.307788 5.816484 5.529029 3.398322 5.642462 5.505498 0.000000 4.477805 2.886778 3.918025 4.786420 2.647809 3.807473 5.476210 2.136162 1.092890 3.400434 3.468591 3.680403 2.171156 3.107269 5.814654 6.406944 3.810912 6.645627 3.307307 5.106829 4.032482 3.504385 4.521002 7.564472 7.542837 2.566707 0.000000 4.013061 3.019325 2.656563 5.218526 2.929417 4.784060 6.635877 2.161967 1.089425 3.123902 2.727128 4.260259 2.159172 2.600707 5.077552 5.525352 2.747153 6.065373 4.672946 6.050057 3.240013 3.354339 5.896873 7.194651 7.482210 3.035484 1.755147 0.000000 2.918240 3.332621 2.967470 3.114268 2.131654 4.264970 6.407638 2.810433 3.667992 1.094498 2.586090 2.956544 4.975006 2.102894 3.606520 3.196058 2.750411 3.116294 5.093439 5.290154 4.092632 4.297939 6.303659 4.438437 4.893467 3.701336 4.092453 3.411852 0.000000 4.054302 2.748416 4.503844 2.284171 2.070464 3.785607 5.955443 3.418868 4.205890 1.089795 3.864135 2.418498 5.675854 2.128789 4.962893 4.578948 3.282227 3.965398 4.612102 4.843425 4.255501 3.968923 5.831841 5.020176 5.098331 4.129342 4.179367 4.148251 1.754139 0.000000 5.295686 5.026138 4.092428 6.885283 4.682921 5.644505 6.851099 3.481019 2.171316 5.391416 4.144694 5.728092 1.092374 4.995352 6.371305 7.258435 5.140378 7.953931 5.004262 6.714472 5.255795 5.171644 5.862439 8.846172 8.982499 3.654162 2.511395 2.494083 5.720549 6.358541 0.000000 3.937275 5.424070 2.748808 6.321559 4.249712 5.250953 6.470768 2.801581 2.177222 4.983213 2.879546 5.235269 1.092556 4.961390 4.830603 5.856673 5.113941 6.728289 4.972697 6.172612 5.675714 5.818549 5.786481 7.546255 7.791967 2.927410 3.081477 2.514716 5.014504 6.013037 1.763270 0.000000 4.423009 5.364215 3.996225 5.982256 4.073192 4.382077 5.268275 2.791311 2.183402 5.178208 3.603524 4.785314 1.094860 5.261360 5.614823 6.713145 5.773532 7.274270 3.712560 5.251634 6.177475 5.918415 4.364503 7.915869 7.863847 2.439446 2.532895 3.076849 5.519408 6.051552 1.767693 1.772966 0.000000 2.081091 6.946996 2.468911 5.557425 4.726174 5.722244 6.985424 4.031797 5.007880 4.952822 2.554618 5.173652 5.190394 5.786363 1.090875 2.172294 5.967484 3.516266 6.478831 6.130532 7.263971 7.728260 7.178933 4.090520 4.853232 4.228546 5.986812 5.046675 4.167088 5.687754 6.116905 4.460126 5.514947 0.000000 2.014934 7.359453 3.719301 4.794346 4.694318 5.062063 6.028469 4.342709 5.665083 5.115428 3.213012 4.642501 5.986577 6.291051 1.089443 2.172473 6.794463 2.825057 6.046763 5.115077 8.129446 8.370304 6.541532 2.773182 3.299439 4.259746 6.469325 5.939812 4.440705 5.584314 7.030579 5.466621 6.049926 1.786109 0.000000 2.744789 5.875140 2.842391 4.808029 4.250095 5.867509 7.631005 4.242614 5.221793 3.734591 2.977597 4.790636 6.016168 4.546857 2.144650 1.094198 4.618758 2.174314 6.833344 6.505880 6.043575 6.627610 7.808147 3.479499 4.522458 4.880467 6.026252 4.933122 2.668153 4.257540 6.849629 5.555181 6.565067 2.469206 3.062934 0.000000 3.377150 7.511702 4.088598 5.594145 5.513171 6.634488 8.051439 5.451397 6.596452 5.229433 4.104628 5.730916 7.194560 6.219286 2.123233 1.096752 6.371074 2.174375 7.717370 6.945095 7.797173 8.343207 8.479879 2.798575 4.035837 5.827260 7.434871 6.462231 4.218452 5.606412 8.109055 6.616371 7.587634 2.464125 2.497978 1.755016 0.000000 4.908144 3.271404 3.489365 5.684255 4.092388 6.457056 8.619543 4.202322 4.048282 3.007227 3.959372 5.316911 5.186673 2.174744 5.388040 4.957351 1.078342 5.395923 6.869190 7.669947 2.260742 3.280568 8.187834 6.858532 7.523341 5.288589 4.486430 3.117824 2.732839 3.731850 5.479604 5.168826 6.112333 5.443254 6.431756 3.970808 5.714062 0.000000 2.694335 5.421567 4.107161 2.638136 3.276854 4.265203 5.974188 3.978065 5.334904 2.997937 3.431682 3.107878 6.396398 4.374993 2.845712 2.176669 5.102948 1.092386 5.516577 4.704163 6.446328 6.548816 6.388196 2.127783 2.615666 4.369267 5.797661 5.399608 2.370673 2.955887 7.345263 6.290168 6.652983 3.834266 3.194740 2.519572 3.079762 4.939675 0.000000 3.965937 6.591576 4.991822 4.249521 4.890315 6.018698 7.648645 5.502065 6.742878 4.271112 4.662970 4.842387 7.771302 5.418062 3.487684 2.147763 5.829811 1.097106 7.273709 6.375043 7.218774 7.556813 8.132096 2.133644 3.187258 5.985985 7.291401 6.609366 3.412033 4.165629 8.676368 7.517650 8.144059 4.306470 3.819856 2.449372 2.486990 5.409346 1.758196 0.000000 4.770895 4.161472 5.316798 3.956975 2.847025 2.163092 3.321431 2.892514 3.058750 4.137883 4.382545 2.870968 3.706582 4.524912 6.223503 6.941462 5.652002 6.784909 1.075665 3.245131 6.010020 5.179712 2.239228 7.288158 6.839625 2.500382 2.433424 3.997458 4.956590 4.475655 4.288879 4.567625 3.279861 6.683522 6.520069 6.912344 7.996985 6.350024 5.836430 7.562374 0.000000 4.189005 6.681243 6.200205 2.715768 4.003609 2.146131 2.135595 4.520601 5.853874 5.056778 5.006660 2.747651 6.509304 6.373176 5.090418 5.663344 7.579791 4.929762 3.246601 1.078010 8.538441 8.015555 3.198655 4.537216 3.508397 3.922043 5.881451 6.620994 5.321558 4.918866 7.497346 6.777685 6.060972 5.992824 4.734596 6.259059 6.486210 7.889714 4.260724 5.805472 4.221223 0.000000 7.172626 3.275344 5.625066 7.367758 5.606250 7.786257 9.881001 5.712243 4.892050 4.737444 6.032504 6.859619 5.900265 3.285806 7.910631 7.651013 2.258928 7.981263 7.785778 9.141231 1.078247 2.178730 9.127763 9.401373 9.893299 6.724926 4.859021 3.938144 5.007322 5.286804 5.708059 6.211535 6.847061 7.915201 8.926280 6.701122 8.450202 2.749690 7.356927 7.995611 6.963201 9.589899 0.000000 7.349096 2.076176 6.425000 6.499968 4.955388 6.595977 8.507773 5.378451 4.554837 4.487587 6.333034 5.936048 5.716267 3.191087 8.455262 8.393836 3.302205 8.365553 6.332623 7.952818 2.241968 1.076911 7.606159 9.580009 9.705535 6.164293 3.921767 4.104219 5.287652 4.757842 5.543052 6.445495 6.339992 8.701481 9.299248 7.679510 9.382502 4.334752 7.470079 8.537804 5.410930 8.562321 2.743682 0.000000 6.214522 6.895064 7.277608 5.460499 5.158192 3.248661 2.153107 5.034491 5.409807 6.577290 6.241437 4.620683 5.470753 7.210266 7.527437 8.506590 8.353176 8.273608 2.197562 3.165996 8.761897 7.915178 1.078800 8.308733 7.530924 4.154401 4.981023 6.468454 7.254114 6.782685 6.056196 6.176983 4.578714 8.008314 7.443167 8.770506 9.452847 8.967346 7.447783 9.192959 2.758011 4.184693 9.698811 8.052781 0.000000 4.311424 8.487007 5.985192 5.145791 6.101504 6.411141 7.381955 6.425418 7.860465 6.050926 5.488138 5.688070 8.563620 7.384158 3.462175 2.858973 7.935616 2.212017 7.713535 6.250230 9.342695 9.578420 8.197649 1.090302 2.094392 6.505659 8.486174 7.998107 5.298229 6.022378 9.594874 8.186501 8.680377 4.299602 3.018404 3.849432 2.677116 7.533316 3.085977 2.574028 8.288196 5.442589 10.165775 10.527440 9.217546 0.000000 4.786951 8.643540 6.930807 4.431435 6.001384 5.420241 5.828032 6.506197 8.036553 6.349098 6.062299 5.091271 8.739120 7.826814 4.571193 4.509718 8.717207 3.499925 6.740235 4.811633 10.007488 9.911654 6.910188 2.112295 1.084600 6.277787 8.435732 8.452770 5.970946 6.122014 9.812643 8.589321 8.584643 5.565978 3.874571 5.478483 4.759888 8.600023 3.698029 4.101596 7.542689 3.800472 10.967438 10.714640 7.893027 2.434577 0.000000 3.732476 6.848809 5.810053 2.578763 4.281098 3.843018 4.754848 5.007588 6.513130 4.637435 4.829417 3.313591 7.398658 6.123237 4.002529 3.930502 7.123502 2.758947 5.224973 3.538584 8.342167 8.144887 5.630892 2.106830 1.085871 4.883592 6.799801 6.926514 4.432185 4.352239 8.432776 7.404891 7.299283 5.085336 3.662667 4.670608 4.578620 7.150360 2.406024 3.469279 5.932732 2.656680 9.341453 8.909913 6.682767 3.069046 1.855376 0.000000 C18H23N3O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2509541 0.1945392 0.1492037 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= 1182 RedAO= T EigKep= 1.11D-06 NBF= 1182 NBsUse= 1181 1.00D-06 EigRej= 6.34D-07 NBFU= 1181 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= 1321 1321 1321 1321 1321 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.26543313675 -1165.33986379620 -0.074430659449 -1165.33980587970 0.000057916503 -1165.34016974145 -0.000363861750 -1165.34025097742 -0.000081235967 -1165.34025890127 -0.000007923851 -1165.34025943448 -0.000000533207 -1165.34025949233 -0.000000057855 -1165.34025949647 -0.000000004137 -1165.34025949713 -0.000000000667 -1165.34025949756 -0.000000000428 -1165.34025950 11 1.160153778798e+03 -7.428458865862e+03 2.746974062227e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11321049424 LenY= 11319273868 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. PT22016.400S Sun Jan 23 19:46:20 2022 GINC-ESTREMERA PAULAPLA 23-Jan-2022 0 Single Point pefurazoate CONF815 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.3402595 RMSD=4.770e-09 Dipole=-1.4194851,-0.4827322,0.7142838 Quadrupole=-2.7470219,8.8488815,-6.1018596,-10.3562127,4.7720761,1.1017048 PG=C01 [X(C18H23N3O4)] 0 0.9564762337 -1.3111752779 1.2755994503 0 -3.0404611275 1.3725595233 -1.2754742384 0 -1.0552803012 -1.2961388538 2.3108301648 0 1.1642421042 -0.0041097041 -2.102108825 0 -0.3057883404 0.5461680883 -0.4199691302 0 1.74947167 1.6880513694 -0.6837953362 0 3.6921556878 2.7289783624 -0.3813303826 0 -0.294848385 0.6646805742 1.0588178656 0 -1.439912369 1.4882611409 1.6537663642 0 -1.3198418074 -0.3367239769 -1.0343029572 0 -0.2078629589 -0.7556486559 1.6449254736 0 0.8679873813 0.6629647567 -1.132175657 0 -1.1324824099 1.9189246264 3.0911758007 0 -2.7164467761 0.1246618078 -0.822072165 0 1.2058218655 -2.6969237996 1.6420176631 0 0.5833811943 -3.6520211231 0.6323194733 0 -3.8064028315 -0.4629678188 -0.259655489 0 1.0743210265 -3.4439579004 -0.8137080072 0 1.4513825037 2.9396988559 -0.1480407197 0 3.123082348 1.6358141949 -0.8108721898 0 -4.8792009671 0.483258775 -0.3665315569 0 -4.3583674297 1.5756587142 -0.9838313122 0 2.6571341978 3.5538251186 0.025164648 0 2.5561425469 -3.6428445903 -0.9747493579 0 3.3910101214 -2.7289567267 -1.4655225195 0 0.6465154596 1.1424387026 1.3256344603 0 -1.5901702173 2.3627602007 1.0157362216 0 -2.3648261942 0.9130474516 1.6311884998 0 -1.2353191827 -1.3582391982 -0.6505222861 0 -1.0889500954 -0.3790101983 -2.0985178503 0 -1.95211883 2.5168273664 3.4961317178 0 -1.0041642341 1.0504426985 3.7415241258 0 -0.2206007072 2.5228848925 3.1403998049 0 0.8162696041 -2.8711010318 2.6459696149 0 2.2925727882 -2.7733873361 1.6453868131 0 -0.5056679132 -3.5553529879 0.6758784913 0 0.8183345573 -4.6709898183 0.9630226552 0 -3.8309059035 -1.4376740321 0.2009629633 0 0.8083830642 -2.4441741346 -1.1644462252 0 0.5419212578 -4.1576574247 -1.4546636771 0 0.4372734616 3.2602072735 0.0129330219 0 3.612640413 0.7632586349 -1.2122274002 0 -5.8951963608 0.3646041936 -0.0255168849 0 -4.7656487537 2.5276413635 -1.2797828018 0 2.8457081826 4.54511639 0.4067291409 0 2.9475742004 -4.6100949232 -0.6585756986 0 4.4526409294 -2.9261483057 -1.567566549 0 3.0269688109 -1.761176854 -1.7971737569