Gaussian 16 GINC-BELVIS28 PAULAPLA Optimization pefurazoate CONF1244 water EM64L-G16RevC.01 11-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 scrf=(smd,Solvent=Water) 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-3047302/Gau-7500.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-3047302/" chk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/water/CONF1244/opt-b #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 CONF1244 water 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 1.3144 1.4374 1.3553 1.35 1.2072 1.2142 1.4607 1.4685 1.3505 1.4136 1.38 1.3636 1.2984 1.3738 1.5306 1.5263 1.0928 1.5212 1.0911 1.09 1.4808 1.0877 1.0914 1.0908 1.0895 1.0922 1.355 1.51 1.092 1.092 1.5289 1.0925 1.0935 1.427 1.0779 1.4943 1.0942 1.0934 1.3555 1.0758 1.078 1.3519 1.0772 1.0778 1.0778 1.3277 1.0869 1.0824 1.0842 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 48 118.4222 107.4827 116.2148 122.9703 116.5741 129.604 123.4447 106.8237 105.5768 112.3772 110.1684 108.275 116.0153 105.5719 103.6866 111.9034 111.8053 107.5208 110.2631 108.8205 106.2882 112.1091 108.3347 110.7742 109.9708 108.8863 106.6173 124.235 112.4973 123.0526 124.8738 118.541 116.5695 112.9685 110.0964 111.5927 106.8701 107.7902 107.2476 117.4538 109.7302 132.8012 107.9666 109.8356 108.9669 110.8267 110.9748 108.252 113.4892 106.7944 109.9408 109.4594 110.4861 106.36 106.456 126.2981 127.2454 111.8403 109.4555 109.605 108.9284 109.9952 106.8861 105.1329 123.029 131.7743 111.6963 122.2677 126.0174 105.912 127.5389 126.549 110.4092 116.614 132.9704 110.7608 121.8965 127.3407 125.0095 116.0356 118.951 121.5974 121.7761 116.6264 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -1.6856 -176.4864 173.7979 52.8462 -65.5809 177.7592 -1.0178 0.9598 -179.8433 -55.1707 75.8653 -171.3823 100.8592 -128.1048 -15.3524 -58.5419 179.9252 63.314 143.8595 22.3266 -94.2846 -149.52 31.95 6.4304 -172.0996 -138.079 40.5482 37.2556 -144.1172 176.2349 -1.1716 0.3007 -177.1057 -177.1 4.3819 -0.8538 -179.3719 1.0178 179.4687 -0.8179 178.7064 -54.8389 69.4178 -174.2815 177.1487 -58.5947 57.706 62.9858 -172.7575 -56.4568 -146.8191 38.309 -17.7275 167.4006 97.5055 -77.3664 68.4739 -172.1399 -53.1694 -56.6397 62.7465 -178.283 -172.8512 -53.465 65.5055 -75.5209 102.9101 45.0686 -136.5004 161.5501 -20.0189 0.6867 -179.5584 -177.8342 1.9207 -64.3751 174.9221 59.9306 55.9566 -64.7461 -179.7376 176.2682 55.5654 -59.4261 -178.6043 60.5846 -56.3413 -59.4161 179.7728 62.8468 57.3859 -63.4252 179.6488 -0.097 179.7651 -179.8489 0.0132 116.9237 -62.3438 -121.9594 58.7731 -5.1157 175.6168 0.3069 -179.1851 177.391 -2.1009 -0.5313 -179.5501 179.6047 0.586 -179.5774 0.5843 -0.3295 179.8321 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2312.9658690435 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= 2.68D-06 NBF= 688 NBsUse= 687 1.00D-06 EigRej= 7.49D-07 NBFU= 687 Berny optimization. local minimum Step number 15 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00268 0.00323 0.00415 0.00486 0.00540 0.00671 0.00687 0.00755 0.01111 0.01490 0.01685 0.01754 0.01818 0.02036 0.02108 0.02261 0.02290 0.02316 0.02428 0.02479 0.02520 0.02575 0.02637 0.02815 0.02923 0.03004 0.03041 0.03046 0.03301 0.03603 0.04106 0.04213 0.04373 0.04445 0.04902 0.04984 0.05379 0.05461 0.05512 0.05514 0.05570 0.05703 0.06028 0.06733 0.07012 0.08366 0.08451 0.08514 0.09312 0.10119 0.11259 0.12230 0.12310 0.12810 0.13526 0.13636 0.15285 0.15912 0.15962 0.15999 0.16000 0.16000 0.16001 0.16013 0.16018 0.16047 0.16075 0.16394 0.19466 0.21431 0.21764 0.21902 0.21984 0.22067 0.22209 0.23055 0.23230 0.23468 0.23973 0.24133 0.24623 0.24847 0.25157 0.25621 0.26193 0.26676 0.28931 0.29412 0.29761 0.30352 0.31504 0.33022 0.33322 0.33797 0.34302 0.34414 0.34421 0.34450 0.34533 0.34548 0.34561 0.34608 0.34666 0.34798 0.34839 0.35011 0.35086 0.35204 0.35216 0.35518 0.35687 0.35747 0.36187 0.36244 0.36257 0.36283 0.36325 0.36376 0.36543 0.39550 0.40524 0.42880 0.44291 0.46656 0.46890 0.47520 0.50007 0.50805 0.52743 0.53946 0.54201 0.54734 0.60102 0.61850 0.62353 0.65135 0.96855 1.00071 -2.97053647e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 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 2.50860 2.76287 2.60560 2.59186 2.29898 2.31812 2.79274 2.81117 2.56170 2.70193 2.63132 2.59499 2.47797 2.62565 2.90533 2.89672 2.06032 2.89032 2.06302 2.06257 2.80467 2.05571 2.06197 2.06607 2.06472 2.06865 2.57050 2.86092 2.06420 2.06159 2.90607 2.06889 2.06958 2.71123 2.03810 2.83613 2.07205 2.06973 2.57433 2.03475 2.03719 2.56592 2.03853 2.03675 2.03773 2.51927 2.05932 2.05111 2.05426 2.04837 1.86707 2.04416 2.13835 2.02748 2.26237 2.15391 1.86591 1.84146 1.96413 1.92529 1.87720 2.02174 1.85814 1.80324 1.95055 1.93087 1.86602 1.93522 1.91620 1.86153 1.96738 1.87011 1.91958 1.91574 1.90679 1.88217 2.16483 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0.00013 0.00013 0.00015 0.00016 0.00015 -0.00000 0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00012 -0.00005 0.00014 -0.00004 0.00004 0.00021 -0.00003 0.00013 -0.00014 -0.00016 -0.00007 -0.00009 0.00015 0.00006 0.00008 -0.00001 -0.00006 0.00004 0.00001 -0.00000 -0.00011 -0.00012 -0.00012 -0.00013 -0.00014 -0.00014 -0.00011 -0.00012 -0.00012 -0.00008 -0.00016 -0.00008 -0.00016 -0.00008 -0.00017 -0.00006 -0.00006 -0.00007 -0.00006 -0.00007 -0.00007 -0.00006 -0.00007 -0.00007 0.00013 0.00012 0.00011 0.00010 0.00012 0.00012 0.00010 0.00001 0.00011 0.00001 0.00004 0.00008 0.00008 0.00009 0.00012 0.00012 0.00007 0.00011 0.00011 -0.00019 -0.00019 -0.00022 -0.00020 -0.00020 -0.00023 -0.00024 -0.00024 -0.00026 -0.00011 -0.00005 -0.00001 0.00005 -0.00034 -0.00031 -0.00034 -0.00031 -0.00031 -0.00027 0.00004 0.00005 0.00006 0.00007 0.00008 0.00005 0.00002 -0.00001 0.00005 0.00004 0.00002 0.00001 2.50860 2.76287 2.60561 2.59189 2.29896 2.31812 2.79275 2.81122 2.56167 2.70192 2.63132 2.59497 2.47796 2.62564 2.90529 2.89672 2.06032 2.89031 2.06303 2.06258 2.80469 2.05570 2.06196 2.06608 2.06472 2.06864 2.57048 2.86092 2.06419 2.06160 2.90608 2.06889 2.06959 2.71123 2.03811 2.83613 2.07204 2.06973 2.57434 2.03475 2.03720 2.56591 2.03853 2.03675 2.03772 2.51927 2.05932 2.05111 2.05426 2.04834 1.86706 2.04414 2.13837 2.02749 2.26230 2.15397 1.86592 1.84146 1.96411 1.92532 1.87720 2.02174 1.85814 1.80322 1.95055 1.93088 1.86602 1.93521 1.91621 1.86153 1.96740 1.87009 1.91957 1.91572 1.90679 1.88218 2.16484 1.96386 2.15192 2.18076 2.06649 2.03562 1.95373 1.92460 1.93736 1.87869 1.88057 1.88641 2.04086 1.91242 2.32974 1.87422 1.88753 1.88439 1.95667 1.95184 1.90648 1.97753 1.87263 1.90366 1.91469 1.92383 1.86768 1.86506 2.19277 2.22511 1.95858 1.89439 1.91212 1.90253 1.92282 1.87108 1.83715 2.12796 2.31781 1.94787 2.12305 2.21208 1.85546 2.22321 2.20451 1.92468 2.02403 2.33444 1.93227 2.12355 2.22733 2.18586 2.01790 2.07937 2.12305 2.11961 2.04053 -0.03268 -3.09951 -3.09151 1.07678 -0.98413 3.11088 -0.01391 0.01244 -3.13740 -0.96648 1.32079 -3.00751 1.75768 -2.23825 -0.28336 -0.98927 -3.09858 1.14326 2.54308 0.43377 -1.60758 -2.62903 0.53963 0.09881 -3.01571 -2.38734 0.72903 0.69967 -2.46714 3.09478 -0.02483 0.00080 -3.11881 -3.10699 0.05377 -0.00933 -3.13176 0.01355 3.13478 -0.01305 3.11999 -0.97979 1.18577 -3.07698 3.06577 -1.05186 0.96858 1.07256 -3.04507 -1.02463 -2.51678 0.69893 -0.26018 2.95553 1.76421 -1.30326 1.14379 -3.04839 -0.95833 -1.01933 1.07168 -3.12146 -3.07187 -0.98086 1.10919 -1.34528 1.77449 0.73775 -2.42566 2.79820 -0.36522 0.01008 3.12939 -3.11087 0.00845 -1.12135 3.04582 1.02851 0.94949 -1.16652 3.09935 3.09760 0.98159 -1.03572 3.11203 1.00831 -1.02951 -1.07899 3.10047 1.06266 0.97332 -1.13041 3.11497 -0.00236 3.13450 -3.12114 0.01573 2.08410 -1.04577 -2.10007 1.05323 -0.05149 3.10182 0.00744 -3.12496 3.12360 -0.00880 -0.00628 -3.13761 3.13997 0.00864 -3.13654 0.00767 -0.00704 3.13717 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.001681 0.000376 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.461008e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 1.3275 1.462 1.3788 1.3716 1.2166 1.2267 1.4779 1.4876 1.3556 1.4298 1.3924 1.3732 1.3113 1.3894 1.5374 1.5329 1.0903 1.5295 1.0917 1.0915 1.4842 1.0878 1.0911 1.0933 1.0926 1.0947 1.3602 1.5139 1.0923 1.0909 1.5378 1.0948 1.0952 1.4347 1.0785 1.5008 1.0965 1.0953 1.3623 1.0767 1.078 1.3578 1.0787 1.0778 1.0783 1.3331 1.0897 1.0854 1.0871 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 48 117.363 106.9751 117.122 122.5186 116.1658 129.6242 123.4101 106.9086 105.5079 112.5365 110.3109 107.5554 115.8372 106.4635 103.3179 111.7582 110.6305 106.9151 110.8802 109.7904 106.658 112.7228 107.1493 109.9837 109.7635 109.251 107.8403 124.0358 112.5212 123.296 124.9477 118.4015 116.6331 111.9404 110.2704 111.0024 107.6418 107.7483 108.0838 116.936 109.5735 133.4811 107.3836 108.1463 107.9685 112.1084 111.8343 109.233 113.3024 107.2936 109.0707 109.7063 110.2271 107.0106 106.86 125.6371 127.4891 112.2208 108.5399 109.5566 109.0061 110.1692 107.2041 105.2615 121.9232 132.7998 111.6049 121.6408 126.7437 106.3099 127.3805 126.3091 110.2757 115.9705 133.7516 110.711 121.6708 127.6161 125.2402 115.6168 119.1396 121.6413 121.4448 116.9137 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -1.8773 -177.5891 -177.11 61.7172 -56.3637 178.2437 -0.7937 0.7134 -179.7601 -55.3822 75.6679 -172.3252 100.699 -128.2509 -16.244 -56.6808 -177.5365 65.5031 145.7092 24.8536 -92.1069 -150.6391 30.9218 5.6538 -172.7852 -136.7871 41.7584 40.09 -141.3645 177.3257 -1.4135 0.05 -178.6892 -178.0256 3.0776 -0.5393 -179.436 0.7796 179.6075 -0.7479 178.7622 -56.1313 67.9462 -176.2912 175.6631 -60.2594 55.5033 61.4598 -174.4627 -58.7001 -144.1967 40.0547 -14.9029 169.3485 101.0866 -74.6619 65.5375 -174.6561 -54.9048 -58.3997 61.4066 -178.8421 -176.0018 -56.1955 63.5559 -77.0865 101.6635 42.264 -138.986 160.3179 -20.9321 0.5716 179.3005 -178.2456 0.4833 -64.2513 174.5083 58.9248 54.3967 -66.8437 177.5728 177.4756 56.2352 -59.3484 178.3171 57.7827 -58.9738 -61.81 177.6556 60.8991 55.7804 -64.754 178.4895 -0.1292 179.5966 -178.8273 0.8985 119.4298 -59.901 -120.3058 60.3634 -2.9324 177.7368 0.4238 -179.0498 178.9654 -0.5082 -0.3642 -179.7749 179.9062 0.4956 -179.7135 0.437 -0.4044 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0575154991 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.123115 0.000000 2.229392 2.931898 0.000000 5.802513 4.446290 4.806156 0.000000 3.543592 3.089646 2.820181 2.274471 0.000000 4.977491 4.965956 3.907973 2.261123 2.351529 0.000000 6.540028 7.083732 5.585194 4.057556 4.509823 2.203239 0.000000 2.364800 3.744100 2.407587 3.558352 1.460719 2.861182 4.671469 0.000000 2.734469 4.643682 3.713312 4.254860 2.485674 3.936764 5.557073 1.530554 0.000000 4.006974 2.424876 3.481725 2.723252 1.468517 3.685216 5.870021 2.487041 2.975958 0.000000 1.314388 3.297973 1.207171 4.669489 2.449585 3.834920 5.551130 1.526251 2.592535 3.132570 0.000000 4.724086 4.016509 3.750717 1.214218 1.350466 1.413580 3.545042 2.470731 3.407351 2.398891 3.570446 0.000000 4.228331 5.591721 4.927462 3.891385 2.943686 3.846204 5.220076 2.528619 1.521240 3.447984 3.924206 3.331339 0.000000 3.549405 1.355304 3.036536 4.061065 2.446649 4.696180 6.873611 2.976183 3.530790 1.480772 2.871513 3.596368 4.453836 0.000000 1.437442 4.592592 2.691101 7.013312 4.761966 6.116137 7.585377 3.716815 4.158145 5.113638 2.364824 5.934123 5.659352 4.328811 0.000000 2.384431 5.901045 4.157170 8.182856 5.917288 7.276848 8.621432 4.717737 4.733342 6.209604 3.618818 7.107388 6.187744 5.461403 1.510029 0.000000 3.302841 2.216516 3.499294 5.296755 3.488704 5.784840 7.905224 3.540681 3.717148 2.599130 3.142736 4.761058 4.846463 1.355039 3.857175 4.740238 0.000000 2.957270 6.957238 4.795381 8.520449 6.344559 7.327142 8.340229 4.966974 4.857220 6.896427 4.137107 7.386231 6.141851 6.423795 2.541281 1.528903 5.868284 0.000000 4.712149 5.113632 3.400045 3.494690 3.005399 1.380035 2.246037 3.110380 4.419440 4.403294 3.588021 2.527820 4.683333 5.068386 5.625310 6.835225 6.058491 6.827012 0.000000 6.110704 6.285010 5.210762 2.834928 3.556518 1.363627 1.298360 3.968059 4.767342 4.810590 5.065935 2.445896 4.296878 5.958785 7.286475 8.348908 7.037673 8.218102 2.203020 0.000000 3.788958 2.218803 3.664232 6.256464 4.469762 6.607424 8.690124 4.513322 4.934078 3.697591 3.692067 5.694787 6.168426 2.228870 3.831168 4.772535 1.426969 6.111601 6.656058 7.932437 0.000000 4.225590 1.350024 3.318123 5.780338 4.230593 6.133289 8.194185 4.562351 5.342549 3.568909 3.737547 5.275752 6.486680 2.181458 4.292160 5.503658 2.218475 6.761685 6.106361 7.480957 1.351895 0.000000 5.768737 6.462092 4.621375 4.350488 4.240091 2.172219 1.373758 4.236740 5.370488 5.660200 4.769989 3.561700 5.418814 6.407626 6.641603 7.744741 7.380081 7.515852 1.355491 2.128583 7.991840 7.444543 0.000000 4.318114 8.255584 6.260884 9.839168 7.678023 8.701185 9.642484 6.286507 5.934561 8.139917 5.557606 8.734017 7.115709 7.648639 3.860127 2.504044 6.938848 1.494274 8.252060 9.526559 7.170384 7.968610 8.880519 0.000000 5.454240 9.376588 7.225702 10.966188 8.824646 9.672275 10.429629 7.419451 7.156165 9.365398 6.636316 9.827564 8.299435 8.858242 4.845680 3.545953 8.171446 2.504440 9.100873 10.445419 8.300473 9.040257 9.612667 1.327734 0.000000 2.858803 4.606977 2.765964 3.727336 2.080644 2.374731 3.810754 1.092818 2.105913 3.395402 2.076773 2.556582 2.733020 3.996051 4.124529 5.072489 4.608260 5.030819 2.426635 3.311160 5.494738 5.444729 3.354059 6.364127 7.388962 0.000000 2.822385 4.328625 3.964689 4.649883 2.845785 4.733425 6.523739 2.184912 1.091130 2.780255 2.871758 3.949824 2.157422 3.073210 4.122701 4.616393 2.972760 5.004722 5.250093 5.652269 4.278707 4.888857 6.308970 5.984404 7.274363 3.036414 0.000000 2.516578 5.391778 3.985066 5.214647 3.395569 4.539866 5.879255 2.129570 1.089960 3.996295 2.798160 4.275703 2.138223 4.348772 3.846402 4.148151 4.322779 4.008111 4.793137 5.283889 5.411394 5.924360 5.607645 5.002760 6.195596 2.368683 1.745191 0.000000 5.026359 2.625065 4.179689 2.317911 2.084387 3.832605 5.983383 3.394295 3.960529 1.087736 4.048571 2.459485 4.173720 2.115676 6.071121 7.233861 3.346271 7.945348 4.671861 4.860482 4.265958 3.891673 5.880760 9.211856 10.425931 4.158925 3.808093 5.008910 0.000000 4.267873 3.303784 4.263706 3.144230 2.117680 4.242790 6.329796 2.794967 2.682502 1.091380 3.651766 2.955432 2.924470 2.104762 5.467547 6.354358 2.777424 6.976842 5.100565 5.202754 4.098520 4.276300 6.273588 8.094855 9.369194 3.719558 2.280519 3.737382 1.747360 0.000000 4.819110 5.314875 5.186290 3.199222 2.737580 3.766347 5.317858 2.884132 2.190667 2.960130 4.320265 2.949566 1.090786 4.184525 6.240434 6.903773 4.750082 7.026534 4.828600 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6.588830 1.076744 3.246137 6.022673 5.441170 2.237949 8.064753 8.993664 2.453209 5.114932 4.753096 4.562962 5.062625 5.125434 6.046572 4.671713 4.594888 5.098951 6.979833 6.744971 6.125864 6.107289 6.430738 0.000000 6.747786 6.810563 6.016963 2.756824 3.924012 2.145007 2.138454 4.447879 4.966710 4.994377 5.737375 2.740512 4.161850 6.317296 8.036344 9.089314 7.390101 9.069359 3.248930 1.078037 8.433200 8.081716 3.204688 10.306170 11.334890 3.914973 5.777914 5.580563 4.949785 5.170050 3.844702 4.995266 3.470698 8.049526 8.353613 10.043821 9.205200 7.572481 8.185787 9.174546 4.224294 0.000000 4.245974 3.279932 4.521488 7.366301 5.511037 7.677605 9.734658 5.400978 5.667878 4.743031 4.478256 6.779175 6.978312 3.291216 3.973464 4.403462 2.258615 5.863016 7.687767 8.995044 1.078746 2.177626 9.003721 6.624328 7.754056 6.364128 4.921737 5.977224 5.334784 5.051610 6.997367 7.429630 7.755847 4.844383 3.069779 4.550654 3.894905 2.746062 6.031362 6.487990 6.898069 9.434646 0.000000 5.011498 2.082668 3.918358 6.495028 5.085208 6.817770 8.832070 5.464299 6.360202 4.496708 4.536581 6.026865 7.526306 3.206015 4.830604 5.911039 3.305554 7.290391 6.680995 8.178819 2.242636 1.077802 7.997623 8.405131 9.475030 6.251178 5.936896 6.881131 4.653566 5.292178 7.346633 8.286819 8.080858 5.257004 3.840956 6.054974 5.820729 4.337019 7.381433 7.599808 5.802866 8.723271 2.743440 0.000000 6.283482 7.282861 5.091936 5.440919 5.196481 3.244418 2.160224 5.023670 6.161125 6.639483 5.345834 4.623309 6.288615 7.288350 7.007032 8.203794 8.197896 8.058160 2.193580 3.174265 8.733886 8.191195 1.078318 9.457549 10.166093 4.077778 7.108683 6.260825 6.866100 7.266108 6.541703 7.219622 5.516070 6.450328 7.441143 8.889360 8.800333 8.610609 7.490883 7.662257 2.752787 4.192406 9.575004 8.509265 0.000000 4.520197 8.103755 6.682690 9.911007 7.735093 9.150163 10.337746 6.443612 5.772778 7.905618 5.837623 8.908726 6.923386 7.327014 4.255992 2.847757 6.390510 2.203228 8.955896 10.001414 6.692666 7.732381 9.720909 1.089743 2.092759 6.800161 5.533392 4.938512 8.983501 7.707927 7.771264 6.745838 7.377549 4.805137 4.948369 3.200466 2.631135 5.778245 2.541128 3.092256 8.491018 10.458278 6.407871 8.450793 10.026987 0.000000 6.410750 10.178197 8.387108 11.977732 9.794507 10.919108 11.807891 8.415804 7.884758 10.134042 7.696334 10.894819 8.982043 9.540755 5.861012 4.468583 8.651625 3.505206 10.516234 11.688670 8.783542 9.726191 11.098853 2.115077 1.085402 8.571375 7.811985 6.934936 11.208177 10.018042 9.917756 8.801862 9.256344 6.048427 6.607209 4.372601 4.667501 8.135487 4.118227 3.731379 10.035601 12.235116 8.411134 10.307132 11.202277 2.433349 0.000000 5.684775 9.570158 7.384822 11.286804 9.110521 9.970079 10.702325 7.704943 7.472520 9.654952 6.855249 10.128665 8.638239 9.089741 5.009255 3.896583 8.387706 2.782275 9.374471 10.737305 8.450966 9.181156 9.868858 2.114480 1.087066 7.705033 7.588882 6.511213 10.696432 9.713182 9.588795 8.658341 8.756449 4.885066 5.850387 3.763147 4.512573 8.063146 3.525382 2.458372 8.854196 11.404306 8.199865 9.669293 9.842227 3.072574 1.851479 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2857615 0.1448646 0.1154945 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= 711 709 711 711 711 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 2282.2172032163 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 -0.0553297510 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2296.7908429994 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 -0.0580731912 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2288.6549581991 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 -0.0565010934 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2296.6219389288 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 -0.0572968346 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2296.9414980466 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 -0.0572521907 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2295.8187330531 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 -0.0571128393 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2297.6662709040 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 -0.0572797481 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2296.7491852441 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 -0.0572465356 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2296.5241718820 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 -0.0572064485 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2296.4244970824 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 -0.0571914491 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2296.6596368236 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 -0.0572147446 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2296.6830361670 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 -0.0572182554 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2296.7223231712 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 -0.0572188764 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2296.7264030831 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 -0.0572198290 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 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= 2.72D-06 NBF= 688 NBsUse= 687 1.00D-06 EigRej= 7.78D-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= 709 708 708 709 709 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1164.60534440019 -1164.83429945573 -0.228955055535 -1165.20404463124 -0.369745175514 -1165.26472231300 -0.060677681762 -1165.27879016411 -0.014067851106 -1165.27940854264 -0.000618378536 -1165.27947631799 -0.000067775344 -1165.27948186882 -0.000005550830 -1165.27948225670 -0.000000387884 -1165.27948234675 -0.000000090051 -1165.27948235009 -0.000000003338 -1165.27948235095 -0.000000000858 -1165.27948235088 0.000000000069 -1165.27948235087 0.000000000005 -1165.27948235 14 1.161095926279e+03 -7.342205226795e+03 2.702905989982e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773837488 LenY= 3773328406 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. -3.80608815e+00 1.08023252e+00 1.28989281e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 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 0.000740921 -0.000546845 0.012171513 0.005073985 0.010380869 -0.013869147 -0.000556362 -0.003052682 -0.016095800 -0.009093373 0.017738846 -0.002311056 -0.000052882 0.001342817 -0.001777312 -0.001861589 -0.000684004 0.000066109 0.014774693 0.006017996 -0.000919001 0.005653996 -0.002941968 0.003121098 -0.000784011 -0.001854419 0.004950943 -0.008547036 0.003269179 0.001464080 0.003506529 0.007475564 0.004729264 0.001700516 -0.009022336 0.002662984 0.001358791 0.003960533 0.003019379 0.001628070 0.007561085 0.011756996 -0.002542533 -0.011068007 -0.004573473 -0.002739179 -0.001427654 0.000026364 -0.002701915 -0.002699435 0.007542774 0.002486778 0.000801786 0.000140436 -0.000896412 -0.009585272 -0.005299882 -0.004967622 0.012931556 0.008649888 -0.003051145 -0.005759252 0.003684711 -0.006859666 -0.011982265 -0.009530092 0.007399377 -0.009180133 -0.006598922 -0.000998179 0.001633810 0.001364124 0.002763205 -0.003923185 0.000969865 -0.001348890 -0.000331499 -0.001197315 -0.000769630 -0.000806039 -0.001595210 0.000580171 -0.001844674 -0.000895251 0.001077443 -0.000193945 -0.001559870 0.000642436 -0.000390510 0.000310877 -0.000991969 0.000625069 -0.001958998 -0.000412949 -0.000417775 0.002480651 0.001530323 0.000108050 -0.001497412 0.001262246 0.002266746 -0.000357246 -0.000484042 0.002158059 -0.000140803 -0.000004300 -0.001764290 -0.000578147 -0.000614768 0.001478120 0.000753287 0.001033932 0.000372411 0.000402133 -0.000702214 0.001894949 0.000001849 0.000721133 -0.000491936 -0.001181185 -0.001547590 -0.000213210 0.001134431 -0.001497615 -0.000408792 0.000149062 -0.000371369 -0.000940324 0.000080019 0.000416710 0.000501914 -0.000412534 0.000432494 -0.000224844 -0.000396144 -0.001500490 0.000675973 0.001129409 -0.000012072 -0.001390646 0.001726984 0.001126053 -0.000049391 -0.001744431 0.017738846 0.004740787 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1165.28348739620 -1165.28348852771 -0.000001131507 -1165.28348853322 -0.000000005505 -1165.28348853966 -0.000000006441 -1165.28348854013 -0.000000000469 -1165.28348854060 -0.000000000472 -1165.28348854048 0.000000000120 -1165.28348854042 0.000000000055 -1165.28348854 8 1.160406050650e+03 -7.309228375594e+03 2.686854283947e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773837488 LenY= 3773328406 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) PT172578.300S Wed Jan 12 00:25:27 2022 -4.03326865e+00 7.53567786e-01 1.14143152e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1165.2834885 1.686E-9 7.971E-6 1.1442491,-7.4704896,6.3262405,-5.2898885,-0.3402057,12.5620666 C01 [X(C18H23N3O4)] -1.4044238 -3.2718228 2.336826 -0.000000843 0.000013623 0.000000401 0.000003987 0.000020755 -0.000012593 -0.000004001 0.000003921 0.000008364 0.000008579 0.000004631 0.000007852 0.000024576 0.000025996 0.000000622 0.000013816 0.000023749 0.000014426 0.000000476 0.000000816 -0.000001408 -0.000000714 0.000000132 0.000016792 -0.000000685 0.000006188 -0.000014554 -0.000013255 0.000005438 -0.000003660 0.000008180 -0.000017896 -0.000010488 -0.000019614 -0.000022748 -0.000020140 0.000003800 -0.000006096 0.000000648 -0.000007009 -0.000009723 0.000032965 -0.000000923 -0.000003562 -0.000001638 -0.000003605 0.000003620 -0.000006609 -0.000002762 0.000010099 0.000000723 0.000003738 -0.000000571 -0.000002408 -0.000013431 -0.000008812 -0.000009629 0.000001003 -0.000015229 0.000003636 0.000000446 -0.000000809 -0.000005533 -0.000007323 -0.000011807 0.000010671 0.000005145 0.000000365 0.000002099 -0.000002269 -0.000001317 -0.000006309 -0.000005327 -0.000004129 -0.000004267 0.000001774 -0.000001714 -0.000001658 0.000000490 0.000000028 0.000000769 0.000004813 -0.000006933 0.000001380 0.000005689 -0.000000893 0.000006199 0.000004348 -0.000001965 0.000002488 0.000002563 0.000001001 0.000001655 0.000004196 -0.000000737 0.000003222 0.000003897 -0.000003514 0.000001197 -0.000004346 0.000000820 -0.000002209 -0.000003414 0.000000565 0.000001444 -0.000001374 -0.000002877 -0.000001903 -0.000003418 -0.000002353 -0.000000994 0.000000576 0.000002675 0.000002194 -0.000001382 -0.000003597 -0.000003504 -0.000002417 -0.000002992 -0.000003164 0.000000789 -0.000000591 0.000005417 0.000005494 0.000000415 0.000000321 -0.000003172 0.000004586 0.000003914 -0.000002853 0.000008585 0.000001458 -0.000001696 0.000001545 -0.000004422 0.000001203 -0.000001042 -0.000001102 -0.000002040 -0.000004121 -0.000006142 -0.000001708 -0.000003525 -0.000006524 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-BELVIS28 PAULAPLA Optimization pefurazoate CONF1244 water 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 CONF1244 water 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/water/CONF1244/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 1.3275 1.462 1.3788 1.3716 1.2166 1.2267 1.4779 1.4876 1.3556 1.4298 1.3924 1.3732 1.3113 1.3894 1.5374 1.5329 1.0903 1.5295 1.0917 1.0915 1.4842 1.0878 1.0911 1.0933 1.0926 1.0947 1.3602 1.5139 1.0923 1.0909 1.5378 1.0948 1.0952 1.4347 1.0785 1.5008 1.0965 1.0953 1.3623 1.0767 1.078 1.3578 1.0787 1.0778 1.0783 1.3331 1.0897 1.0854 1.0871 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 48 117.363 106.9751 117.122 122.5186 116.1658 129.6242 123.4101 106.9086 105.5079 112.5365 110.3109 107.5554 115.8372 106.4635 103.3179 111.7582 110.6305 106.9151 110.8802 109.7904 106.658 112.7228 107.1493 109.9837 109.7635 109.251 107.8403 124.0358 112.5212 123.296 124.9477 118.4015 116.6331 111.9404 110.2704 111.0024 107.6418 107.7483 108.0838 116.936 109.5735 133.4811 107.3836 108.1463 107.9685 112.1084 111.8343 109.233 113.3024 107.2936 109.0707 109.7063 110.2271 107.0106 106.86 125.6371 127.4891 112.2208 108.5399 109.5566 109.0061 110.1692 107.2041 105.2615 121.9232 132.7998 111.6049 121.6408 126.7437 106.3099 127.3805 126.3091 110.2757 115.9705 133.7516 110.711 121.6708 127.6161 125.2402 115.6168 119.1396 121.6413 121.4448 116.9137 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -1.8773 -177.5891 -177.11 61.7172 -56.3637 178.2437 -0.7937 0.7134 -179.7601 -55.3822 75.6679 -172.3252 100.699 -128.2509 -16.244 -56.6808 -177.5365 65.5031 145.7092 24.8536 -92.1069 -150.6391 30.9218 5.6538 -172.7852 -136.7871 41.7584 40.09 -141.3645 177.3257 -1.4135 0.05 -178.6892 -178.0256 3.0776 -0.5393 -179.436 0.7796 179.6075 -0.7479 178.7622 -56.1313 67.9462 -176.2912 175.6631 -60.2594 55.5033 61.4598 -174.4627 -58.7001 -144.1967 40.0547 -14.9029 169.3485 101.0866 -74.6619 65.5375 -174.6561 -54.9048 -58.3997 61.4066 -178.8421 -176.0018 -56.1955 63.5559 -77.0865 101.6635 42.264 -138.986 160.3179 -20.9321 0.5716 179.3005 -178.2456 0.4833 -64.2513 174.5083 58.9248 54.3967 -66.8437 177.5728 177.4756 56.2352 -59.3484 178.3171 57.7827 -58.9738 -61.81 177.6556 60.8991 55.7804 -64.754 178.4895 -0.1292 179.5966 -178.8273 0.8985 119.4298 -59.901 -120.3058 60.3634 -2.9324 177.7368 0.4238 -179.0498 178.9654 -0.5082 -0.3642 -179.7749 179.9062 0.4956 -179.7135 0.437 -0.4044 179.7462 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00207 0.00236 0.00261 0.00284 0.00374 0.00379 0.00482 0.00519 0.00642 0.00730 0.00987 0.01094 0.01261 0.01390 0.01494 0.01897 0.01984 0.02069 0.02265 0.02425 0.02644 0.02770 0.03132 0.03213 0.03480 0.03736 0.03858 0.03882 0.04184 0.04274 0.04311 0.04459 0.04519 0.04537 0.04586 0.04629 0.04979 0.05180 0.05388 0.05520 0.05877 0.05902 0.05983 0.06212 0.06593 0.07040 0.07179 0.07741 0.07798 0.08802 0.09005 0.09359 0.09923 0.10079 0.10273 0.10297 0.10636 0.10645 0.11191 0.11267 0.11766 0.12132 0.12367 0.12834 0.13187 0.13485 0.14503 0.16185 0.16340 0.16413 0.16532 0.17727 0.18791 0.19193 0.20290 0.20954 0.21076 0.21441 0.21966 0.22609 0.23243 0.23622 0.23902 0.24162 0.24389 0.24676 0.26922 0.27570 0.27937 0.28358 0.29154 0.29582 0.30843 0.31194 0.32063 0.32437 0.32544 0.32748 0.32806 0.32989 0.33285 0.33351 0.33407 0.33499 0.33779 0.33794 0.34089 0.34151 0.34412 0.34490 0.34567 0.34921 0.35118 0.35343 0.35492 0.36244 0.37083 0.37154 0.37283 0.37428 0.37529 0.37572 0.37633 0.38631 0.39940 0.42030 0.42287 0.45421 0.45938 0.46402 0.46807 0.54010 0.57267 0.58017 0.61595 0.67253 0.76181 0.80081 Angle between quadratic step and forces= 74.33 degrees. 1 2 0.00040539 0.00000015 0.00000008 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 2.50860 2.76287 2.60560 2.59186 2.29898 2.31812 2.79274 2.81117 2.56170 2.70193 2.63132 2.59499 2.47797 2.62565 2.90533 2.89672 2.06032 2.89032 2.06302 2.06257 2.80467 2.05571 2.06197 2.06607 2.06472 2.06865 2.57050 2.86092 2.06420 2.06159 2.90607 2.06889 2.06958 2.71123 2.03810 2.83613 2.07205 2.06973 2.57433 2.03475 2.03719 2.56592 2.03853 2.03675 2.03773 2.51927 2.05932 2.05111 2.05426 2.04837 1.86707 2.04416 2.13835 2.02748 2.26237 2.15391 1.86591 1.84146 1.96413 1.92529 1.87720 2.02174 1.85814 1.80324 1.95055 1.93087 1.86602 1.93522 1.91620 1.86153 1.96738 1.87011 1.91958 1.91574 1.90679 1.88217 2.16483 1.96387 2.15192 2.18075 2.06650 2.03563 1.95373 1.92458 1.93736 1.87870 1.88056 1.88642 2.04092 1.91242 2.32969 1.87420 1.88751 1.88441 1.95666 1.95188 1.90648 1.97750 1.87263 1.90364 1.91474 1.92383 1.86769 1.86506 2.19278 2.22511 1.95862 1.89438 1.91212 1.90251 1.92282 1.87106 1.83716 2.12796 2.31779 1.94787 2.12303 2.21210 1.85546 2.22321 2.20451 1.92467 2.02407 2.33440 1.93227 2.12356 2.22732 2.18585 2.01789 2.07938 2.12304 2.11961 2.04053 -0.03276 -3.09951 -3.09115 1.07717 -0.98373 3.11094 -0.01385 0.01245 -3.13741 -0.96660 1.32065 -3.00764 1.75753 -2.23840 -0.28351 -0.98927 -3.09860 1.14324 2.54311 0.43378 -1.60757 -2.62915 0.53969 0.09868 -3.01567 -2.38739 0.72882 0.69970 -2.46728 3.09492 -0.02467 0.00087 -3.11872 -3.10713 0.05371 -0.00941 -3.13175 0.01361 3.13474 -0.01305 3.11999 -0.97968 1.18589 -3.07686 3.06590 -1.05172 0.96871 1.07268 -3.04495 -1.02451 -2.51671 0.69909 -0.26011 2.95569 1.76429 -1.30310 1.14385 -3.04832 -0.95827 -1.01927 1.07175 -3.12138 -3.07181 -0.98080 1.10926 -1.34541 1.77436 0.73765 -2.42576 2.79808 -0.36533 0.00998 3.12938 -3.11097 0.00844 -1.12140 3.04575 1.02843 0.94940 -1.16664 3.09923 3.09753 0.98149 -1.03582 3.11222 1.00850 -1.02929 -1.07879 3.10068 1.06289 0.97355 -1.13017 3.11523 -0.00226 3.13455 -3.12112 0.01568 2.08444 -1.04547 -2.09973 1.05354 -0.05118 3.10209 0.00740 -3.12501 3.12354 -0.00887 -0.00636 -3.13766 3.13996 0.00865 -3.13659 0.00763 -0.00706 3.13716 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 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-0.00001 0.00006 0.00003 -0.00013 0.00010 0.00002 -0.00000 -0.00004 0.00002 0.00000 -0.00001 0.00004 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00002 0.00003 -0.00003 -0.00004 0.00002 -0.00001 0.00003 0.00002 -0.00002 0.00000 0.00004 -0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00008 0.00001 0.00008 0.00002 -0.00000 -0.00002 0.00002 -0.00003 0.00001 0.00003 0.00001 0.00001 -0.00005 0.00001 -0.00002 0.00001 -0.00000 -0.00000 -0.00007 0.00002 -0.00001 0.00002 0.00002 0.00003 -0.00002 -0.00000 0.00003 0.00000 0.00003 -0.00003 0.00000 -0.00002 0.00002 0.00001 -0.00004 0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00007 0.00001 -0.00019 -0.00022 -0.00022 -0.00005 -0.00003 0.00001 -0.00002 0.00011 0.00008 0.00008 0.00033 0.00030 0.00031 0.00004 0.00002 0.00003 -0.00017 -0.00020 -0.00019 -0.00017 -0.00035 0.00005 -0.00014 0.00044 0.00061 0.00016 0.00033 -0.00024 -0.00042 0.00000 -0.00018 0.00024 0.00016 0.00001 -0.00007 -0.00002 0.00006 0.00002 -0.00005 -0.00012 -0.00011 -0.00013 -0.00010 -0.00010 -0.00011 -0.00012 -0.00011 -0.00013 -0.00014 -0.00020 -0.00018 -0.00024 -0.00015 -0.00021 -0.00022 -0.00022 -0.00022 -0.00022 -0.00022 -0.00022 -0.00020 -0.00020 -0.00019 0.00009 0.00006 0.00009 0.00006 0.00012 0.00010 0.00003 0.00002 0.00006 0.00004 -0.00004 -0.00000 0.00000 -0.00002 0.00002 0.00002 -0.00001 0.00002 0.00003 -0.00040 -0.00040 -0.00044 -0.00040 -0.00039 -0.00043 -0.00044 -0.00044 -0.00048 -0.00003 0.00003 -0.00001 0.00005 -0.00069 -0.00063 -0.00070 -0.00064 -0.00064 -0.00058 -0.00001 0.00006 0.00020 0.00027 0.00001 0.00004 -0.00005 -0.00002 0.00009 0.00009 0.00003 0.00003 -0.00002 0.00003 0.00005 0.00004 -0.00002 0.00001 0.00002 0.00006 -0.00006 0.00003 0.00001 -0.00004 0.00001 -0.00001 -0.00005 0.00004 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00002 -0.00000 -0.00000 -0.00001 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-0.00017 -0.00035 0.00005 -0.00014 0.00044 0.00061 0.00016 0.00033 -0.00024 -0.00042 0.00000 -0.00018 0.00024 0.00016 0.00001 -0.00007 -0.00002 0.00006 0.00002 -0.00005 -0.00012 -0.00011 -0.00013 -0.00010 -0.00010 -0.00011 -0.00012 -0.00011 -0.00013 -0.00014 -0.00020 -0.00018 -0.00024 -0.00015 -0.00021 -0.00022 -0.00022 -0.00022 -0.00022 -0.00022 -0.00022 -0.00020 -0.00020 -0.00019 0.00009 0.00006 0.00009 0.00006 0.00012 0.00010 0.00003 0.00002 0.00006 0.00004 -0.00004 -0.00000 0.00000 -0.00002 0.00002 0.00002 -0.00001 0.00002 0.00003 -0.00040 -0.00040 -0.00044 -0.00040 -0.00039 -0.00043 -0.00044 -0.00044 -0.00048 -0.00003 0.00003 -0.00001 0.00005 -0.00069 -0.00063 -0.00070 -0.00064 -0.00064 -0.00058 -0.00001 0.00006 0.00020 0.00027 0.00001 0.00004 -0.00005 -0.00002 0.00009 0.00009 0.00003 0.00003 2.50858 2.76290 2.60564 2.59190 2.29897 2.31813 2.79276 2.81124 2.56164 2.70196 2.63132 2.59495 2.47798 2.62564 2.90527 2.89676 2.06033 2.89031 2.06303 2.06258 2.80467 2.05569 2.06196 2.06608 2.06472 2.06864 2.57047 2.86090 2.06419 2.06159 2.90609 2.06890 2.06959 2.71125 2.03810 2.83613 2.07204 2.06973 2.57435 2.03474 2.03720 2.56590 2.03853 2.03675 2.03772 2.51927 2.05932 2.05111 2.05426 2.04834 1.86705 2.04416 2.13841 2.02751 2.26224 2.15401 1.86592 1.84146 1.96409 1.92531 1.87720 2.02173 1.85818 1.80323 1.95056 1.93086 1.86603 1.93522 1.91620 1.86151 1.96742 1.87008 1.91953 1.91575 1.90678 1.88219 2.16485 1.96385 2.15192 2.18079 2.06648 2.03562 1.95373 1.92460 1.93735 1.87869 1.88056 1.88642 2.04083 1.91242 2.32976 1.87422 1.88751 1.88439 1.95668 1.95185 1.90648 1.97753 1.87264 1.90365 1.91468 1.92384 1.86767 1.86506 2.19278 2.22510 1.95855 1.89440 1.91211 1.90253 1.92283 1.87110 1.83714 2.12796 2.31782 1.94787 2.12306 2.21207 1.85546 2.22318 2.20453 1.92468 2.02403 2.33444 1.93227 2.12354 2.22733 2.18587 2.01789 2.07937 2.12304 2.11961 2.04053 -0.03270 -3.09951 -3.09135 1.07695 -0.98395 3.11089 -0.01388 0.01246 -3.13742 -0.96650 1.32073 -3.00756 1.75786 -2.23810 -0.28320 -0.98922 -3.09857 1.14327 2.54293 0.43358 -1.60776 -2.62932 0.53934 0.09872 -3.01581 -2.38695 0.72943 0.69986 -2.46694 3.09468 -0.02509 0.00087 -3.11890 -3.10689 0.05388 -0.00940 -3.13181 0.01359 3.13481 -0.01304 3.11994 -0.97979 1.18577 -3.07699 3.06580 -1.05182 0.96860 1.07256 -3.04506 -1.02464 -2.51685 0.69889 -0.26029 2.95544 1.76415 -1.30330 1.14363 -3.04854 -0.95849 -1.01949 1.07153 -3.12160 -3.07201 -0.98099 1.10906 -1.34533 1.77442 0.73773 -2.42570 2.79820 -0.36524 0.01001 3.12940 -3.11091 0.00848 -1.12143 3.04574 1.02844 0.94938 -1.16662 3.09925 3.09752 0.98151 -1.03580 3.11182 1.00810 -1.02972 -1.07919 3.10028 1.06245 0.97311 -1.13061 3.11475 -0.00228 3.13459 -3.12113 0.01574 2.08375 -1.04610 -2.10043 1.05290 -0.05182 3.10151 0.00739 -3.12495 3.12374 -0.00860 -0.00635 -3.13762 3.13990 0.00863 -3.13650 0.00772 -0.00703 3.13719 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.002081 0.000405 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.122018e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2296.7264030831 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 -0.0572198290 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 4.150900 0.000000 2.247249 3.033547 0.000000 5.841607 4.496610 4.852902 0.000000 3.564540 3.136961 2.856861 2.290748 0.000000 5.019511 5.055312 3.940074 2.284208 2.370584 0.000000 6.576066 7.202264 5.618001 4.104945 4.537234 2.220632 0.000000 2.381339 3.801974 2.424300 3.589720 1.477853 2.871131 4.669015 0.000000 2.736882 4.694615 3.735738 4.296182 2.507869 3.944021 5.531797 1.537432 0.000000 4.034906 2.440887 3.545997 2.736605 1.487610 3.719942 5.915668 2.530126 3.028186 0.000000 1.327493 3.362415 1.216569 4.704917 2.471123 3.858372 5.568250 1.532878 2.601457 3.178569 0.000000 4.753781 4.075384 3.785687 1.226696 1.355593 1.429798 3.578610 2.485074 3.426726 2.414359 3.592791 0.000000 4.239428 5.661282 4.956179 3.945165 2.975429 3.840675 5.163118 2.538972 1.529489 3.516079 3.939060 3.355400 0.000000 3.566987 1.378823 3.130578 4.091226 2.474148 4.754133 6.945412 3.017323 3.562187 1.484166 2.928841 3.629759 4.499565 0.000000 1.462049 4.598711 2.696351 7.058251 4.790748 6.172809 7.646930 3.749072 4.187337 5.142234 2.384107 5.973191 5.696637 4.342772 0.000000 2.398373 5.778816 4.171258 8.209635 5.920974 7.381661 8.777950 4.758377 4.749910 6.150914 3.640452 7.146281 6.223787 5.338261 1.513934 0.000000 3.320949 2.237878 3.602167 5.328804 3.517578 5.840792 7.967316 3.581936 3.742650 2.613696 3.208689 4.794299 4.882180 1.360247 3.876199 4.566873 0.000000 2.962822 6.917410 4.902831 8.638770 6.417301 7.552458 8.638641 5.053034 4.842040 6.881210 4.211455 7.518885 6.151886 6.339938 2.549288 1.537824 5.692402 0.000000 4.773527 5.223692 3.431225 3.524066 3.039450 1.392433 2.263871 3.131924 4.438486 4.455786 3.621002 2.553934 4.686311 5.150797 5.698893 6.989395 6.143341 7.128840 0.000000 6.137594 6.382980 5.242605 2.873213 3.571636 1.373210 1.311285 3.960695 4.741214 4.841171 5.079010 2.468247 4.243597 6.011947 7.336774 8.461178 7.080957 8.450808 2.221897 0.000000 3.811326 2.239550 3.784650 6.305997 4.513734 6.690945 8.791137 4.565681 4.965528 3.718566 3.767184 5.748803 6.212623 2.245158 3.839567 4.559972 1.434719 5.926563 6.770572 8.010787 0.000000 4.255141 1.371554 3.444389 5.849867 4.292298 6.244629 8.336378 4.630185 5.392910 3.598829 3.816964 5.352860 6.555374 2.210559 4.292106 5.329521 2.235237 6.663202 6.244614 7.598927 1.357825 0.000000 5.818810 6.582818 4.648190 4.392356 4.272976 2.189356 1.389432 4.244435 5.365431 5.713370 4.792245 3.594789 5.389891 6.490496 6.711822 7.924130 7.460110 7.855851 1.362278 2.150410 8.108250 7.593522 0.000000 4.308150 8.120263 6.348135 9.898712 7.694443 8.912590 9.966712 6.336966 5.871599 8.033452 5.605327 8.821304 7.075682 7.460503 3.877985 2.522501 6.639580 1.500816 8.563170 9.756760 6.859736 7.762421 9.255493 0.000000 5.470897 9.315449 7.380583 11.085736 8.892370 9.952037 10.834421 7.502917 7.093824 9.306871 6.729029 9.974336 8.249584 8.726714 4.896848 3.587092 7.919649 2.517670 9.494866 10.743608 8.049053 8.908694 10.079338 1.333142 0.000000 2.895717 4.657269 2.756920 3.744778 2.084408 2.362887 3.788839 1.090274 2.121908 3.425826 2.075662 2.556180 2.741588 4.030624 4.175879 5.193024 4.648634 5.237316 2.420308 3.287148 5.548751 5.511530 3.337517 6.562760 7.621948 0.000000 2.811162 4.343559 3.982498 4.661782 2.837682 4.725244 6.493797 2.176757 1.091705 2.798756 2.873599 3.942626 2.172879 3.069143 4.139587 4.567382 2.970312 4.892209 5.259542 5.615983 4.280518 4.903125 6.299709 5.796145 7.090144 3.039954 0.000000 2.493799 5.422033 3.974886 5.263443 3.414928 4.553954 5.858299 2.128723 1.091463 4.039750 2.779884 4.300952 2.158950 4.363487 3.854212 4.187495 4.328546 3.994847 4.810897 5.268103 5.417377 5.948424 5.601290 4.973735 6.145312 2.394171 1.751071 0.000000 5.038232 2.613438 4.208449 2.324273 2.085832 3.847695 6.020590 3.421032 4.017605 1.087833 4.068631 2.460732 4.262184 2.116129 6.075613 7.156334 3.364538 7.929254 4.690993 4.888475 4.280612 3.902761 5.910543 9.104415 10.371652 4.167429 3.840620 5.056110 0.000000 4.318217 3.324218 4.338872 3.125020 2.124394 4.250332 6.337662 2.843505 2.753001 1.091147 3.713583 2.943936 2.998649 2.112164 5.526948 6.318970 2.804298 6.945959 5.135646 5.192490 4.129180 4.310900 6.301420 7.961107 9.265345 3.755968 2.332686 3.806549 1.761046 0.000000 4.812874 5.361204 5.188633 3.197710 2.718028 3.696266 5.210879 2.856165 2.187305 3.000714 4.309701 2.909288 1.093319 4.212627 6.258664 6.903141 4.780833 7.011934 4.774214 4.098925 6.148183 6.383385 5.550784 7.967731 9.183669 3.200207 2.529865 3.079922 3.546612 2.386369 0.000000 4.802820 6.477522 5.851164 4.903570 4.005033 4.901546 6.060044 3.484799 2.165881 4.340910 4.751214 4.418362 1.092601 5.223470 6.213870 6.500681 5.395850 6.301686 5.732714 5.183159 6.763312 7.272460 6.357692 7.019888 8.174212 3.706415 2.523292 2.474122 5.098641 3.631737 1.764422 0.000000 4.600389 6.219102 5.115882 3.962974 3.252247 3.380785 4.305273 2.759368 2.176655 4.144916 4.192434 3.302597 1.094681 5.197098 6.038653 6.641789 5.706150 6.408974 4.177963 3.520389 6.961207 7.175779 4.648148 7.397529 8.480892 2.513754 3.083764 2.532736 4.795237 3.825825 1.767300 1.770488 0.000000 2.079794 5.107364 2.684585 7.312358 5.130085 6.127684 7.371761 4.068813 4.728111 5.714354 2.669713 6.165085 6.165086 5.025623 1.092327 2.174846 4.768220 2.787968 5.423818 7.244101 4.664641 4.873718 6.311061 4.200743 5.011237 4.240351 4.890913 4.333236 6.584824 6.208626 6.765868 6.757486 6.328495 0.000000 2.076503 3.924586 2.633934 7.040970 4.823999 6.406061 8.061568 4.069825 4.636329 4.937382 2.629362 6.047568 6.149682 3.888085 1.090948 2.170419 3.361392 3.502726 5.975385 7.667699 2.988532 3.385560 7.104219 4.687540 5.702096 4.655728 4.419277 4.525847 5.779677 5.420203 6.550914 6.720867 6.585780 1.780012 0.000000 3.335290 6.284215 4.776568 9.091674 6.804678 8.251443 9.632433 5.716053 5.812299 6.980244 4.465725 8.032378 7.300864 6.023290 2.115662 1.094810 5.193434 2.167704 7.759274 9.368654 4.900066 5.632400 8.689585 2.786246 3.553652 6.140334 5.592875 5.277474 7.938976 7.215730 7.950422 7.589824 7.713043 2.519837 2.445847 0.000000 2.618549 5.610799 4.537564 8.137317 5.872722 7.591756 9.145101 4.805283 4.551947 5.869024 3.865289 7.166178 5.997553 5.010987 2.138896 1.095177 4.040698 2.174606 7.390058 8.682293 4.133689 5.126507 8.403672 2.747908 3.958919 5.415049 4.137659 4.086433 6.889835 5.894271 6.613062 6.166680 6.576803 3.065971 2.493031 1.760557 0.000000 3.353815 3.277000 4.216517 5.698940 3.874958 6.202399 8.258847 3.709371 3.418148 3.016597 3.538016 5.162155 4.515780 2.173253 4.028899 4.405777 1.078519 5.388691 6.594320 7.345460 2.259450 3.282310 7.849379 6.169472 7.484031 4.778977 2.450543 3.916062 3.881382 2.818259 4.509097 4.829948 5.445036 5.021440 3.725320 5.125424 3.693444 0.000000 2.596235 6.696509 4.662809 7.898394 5.751278 6.815781 7.864040 4.328325 3.948739 6.295713 3.777339 6.792754 5.162215 5.967277 2.765825 2.153944 5.439820 1.096480 6.514639 7.630838 5.930287 6.649029 7.206441 2.127573 3.209574 4.460197 4.114025 3.011409 7.359008 6.274523 6.076969 5.275698 5.387290 3.070880 3.780058 3.061388 2.521157 5.057651 0.000000 3.365238 7.309393 4.952478 8.929780 6.750245 7.603235 8.488212 5.372870 5.392518 7.383894 4.443813 7.754789 6.670117 6.875733 2.790317 2.166123 6.369080 1.095254 6.995172 8.462823 6.510719 7.078273 7.603523 2.141391 2.648933 5.375215 5.606082 4.534986 8.392061 7.565257 7.549182 6.915770 6.771487 2.584014 3.782264 2.502422 3.074766 6.200525 1.764160 0.000000 4.170181 4.552185 2.522455 3.928372 2.951735 2.164219 3.324139 2.948471 4.420137 4.255664 2.981044 2.879858 4.998874 4.649145 4.914568 6.294925 5.574584 6.588830 1.076744 3.246137 6.022673 5.441170 2.237949 8.064753 8.993664 2.453209 5.114932 4.753096 4.562962 5.062625 5.125434 6.046572 4.671713 4.594888 5.098951 6.979833 6.744971 6.125864 6.107289 6.430738 0.000000 6.747786 6.810563 6.016963 2.756824 3.924012 2.145007 2.138454 4.447879 4.966710 4.994377 5.737375 2.740512 4.161850 6.317296 8.036344 9.089314 7.390101 9.069359 3.248930 1.078037 8.433200 8.081716 3.204688 10.306170 11.334890 3.914973 5.777914 5.580563 4.949785 5.170050 3.844702 4.995266 3.470698 8.049526 8.353613 10.043821 9.205200 7.572481 8.185787 9.174546 4.224294 0.000000 4.245974 3.279932 4.521488 7.366301 5.511037 7.677605 9.734658 5.400978 5.667878 4.743031 4.478256 6.779175 6.978312 3.291216 3.973464 4.403462 2.258615 5.863016 7.687767 8.995044 1.078746 2.177626 9.003721 6.624328 7.754056 6.364128 4.921737 5.977224 5.334784 5.051610 6.997367 7.429630 7.755847 4.844383 3.069779 4.550654 3.894905 2.746062 6.031362 6.487990 6.898069 9.434646 0.000000 5.011498 2.082668 3.918358 6.495028 5.085208 6.817770 8.832070 5.464299 6.360202 4.496708 4.536581 6.026865 7.526306 3.206015 4.830604 5.911039 3.305554 7.290391 6.680995 8.178819 2.242636 1.077802 7.997623 8.405131 9.475030 6.251178 5.936896 6.881131 4.653566 5.292178 7.346633 8.286819 8.080858 5.257004 3.840956 6.054974 5.820729 4.337019 7.381433 7.599808 5.802866 8.723271 2.743440 0.000000 6.283482 7.282861 5.091936 5.440919 5.196481 3.244418 2.160224 5.023670 6.161125 6.639483 5.345834 4.623309 6.288615 7.288350 7.007032 8.203794 8.197896 8.058160 2.193580 3.174265 8.733886 8.191195 1.078318 9.457549 10.166093 4.077778 7.108683 6.260825 6.866100 7.266108 6.541703 7.219622 5.516070 6.450328 7.441143 8.889360 8.800333 8.610609 7.490883 7.662257 2.752787 4.192406 9.575004 8.509265 0.000000 4.520197 8.103755 6.682690 9.911007 7.735093 9.150163 10.337746 6.443612 5.772778 7.905618 5.837623 8.908726 6.923386 7.327014 4.255992 2.847757 6.390510 2.203228 8.955896 10.001414 6.692666 7.732381 9.720909 1.089743 2.092759 6.800161 5.533392 4.938512 8.983501 7.707927 7.771264 6.745838 7.377549 4.805137 4.948369 3.200466 2.631135 5.778245 2.541128 3.092256 8.491018 10.458278 6.407871 8.450793 10.026987 0.000000 6.410750 10.178197 8.387108 11.977732 9.794507 10.919108 11.807891 8.415804 7.884758 10.134042 7.696334 10.894819 8.982043 9.540755 5.861012 4.468583 8.651625 3.505206 10.516234 11.688670 8.783542 9.726191 11.098853 2.115077 1.085402 8.571375 7.811985 6.934936 11.208177 10.018042 9.917756 8.801862 9.256344 6.048427 6.607209 4.372601 4.667501 8.135487 4.118227 3.731379 10.035601 12.235116 8.411134 10.307132 11.202277 2.433349 0.000000 5.684775 9.570158 7.384822 11.286804 9.110521 9.970079 10.702325 7.704943 7.472520 9.654952 6.855249 10.128665 8.638239 9.089741 5.009255 3.896583 8.387706 2.782275 9.374471 10.737305 8.450966 9.181156 9.868858 2.114480 1.087066 7.705033 7.588882 6.511213 10.696432 9.713182 9.588795 8.658341 8.756449 4.885066 5.850387 3.763147 4.512573 8.063146 3.525382 2.458372 8.854196 11.404306 8.199865 9.669293 9.842227 3.072574 1.851479 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2857615 0.1448646 0.1154945 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= 2.72D-06 NBF= 688 NBsUse= 687 1.00D-06 EigRej= 7.78D-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= 709 708 708 709 709 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.28348854057 -1165.28348854 1 1.160406050066e+03 -7.309228373937e+03 2.686854282872e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773837488 LenY= 3773328406 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. 14900 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 144 IRICut= 360 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. 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 3.98D+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= 4.01D+01 8.66D-01. 144 vectors produced by pass 2 Test12= 5.47D-14 1.00D-09 XBig12= 3.45D-01 6.31D-02. 144 vectors produced by pass 3 Test12= 5.47D-14 1.00D-09 XBig12= 1.62D-03 2.70D-03. 144 vectors produced by pass 4 Test12= 5.47D-14 1.00D-09 XBig12= 3.63D-06 1.31D-04. 123 vectors produced by pass 5 Test12= 5.47D-14 1.00D-09 XBig12= 6.70D-09 5.37D-06. 39 vectors produced by pass 6 Test12= 5.47D-14 1.00D-09 XBig12= 1.02D-11 2.90D-07. 3 vectors produced by pass 7 Test12= 5.47D-14 1.00D-09 XBig12= 1.55D-14 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 885 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 344.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 378.506 -17.350 330.503 10.610 5.580 323.168 380.439 -12.938 332.606 9.771 5.365 336.503 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT163061.800S Wed Jan 12 03:15:40 2022 -4.03326821e+00 7.53567841e-01 1.14143077e+00 3.78506150e+02 -1.73495521e+01 3.30503172e+02 1.06097635e+01 5.57978285e+00 3.23167729e+02 -11.0624 -4.0147 0.0004 0.0006 0.0009 4.8962 12.2982 33.3687 35.7881 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 12-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 scrf=(smd,Solvent=Water) 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/water/CONF1244/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction pefurazoate CONF1244 water 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 2296.7264030831 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 -0.0572198290 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.150900 0.000000 2.247249 3.033547 0.000000 5.841607 4.496610 4.852902 0.000000 3.564540 3.136961 2.856861 2.290748 0.000000 5.019511 5.055312 3.940074 2.284208 2.370584 0.000000 6.576066 7.202264 5.618001 4.104945 4.537234 2.220632 0.000000 2.381339 3.801974 2.424300 3.589720 1.477853 2.871131 4.669015 0.000000 2.736882 4.694615 3.735738 4.296182 2.507869 3.944021 5.531797 1.537432 0.000000 4.034906 2.440887 3.545997 2.736605 1.487610 3.719942 5.915668 2.530126 3.028186 0.000000 1.327493 3.362415 1.216569 4.704917 2.471123 3.858372 5.568250 1.532878 2.601457 3.178569 0.000000 4.753781 4.075384 3.785687 1.226696 1.355593 1.429798 3.578610 2.485074 3.426726 2.414359 3.592791 0.000000 4.239428 5.661282 4.956179 3.945165 2.975429 3.840675 5.163118 2.538972 1.529489 3.516079 3.939060 3.355400 0.000000 3.566987 1.378823 3.130578 4.091226 2.474148 4.754133 6.945412 3.017323 3.562187 1.484166 2.928841 3.629759 4.499565 0.000000 1.462049 4.598711 2.696351 7.058251 4.790748 6.172809 7.646930 3.749072 4.187337 5.142234 2.384107 5.973191 5.696637 4.342772 0.000000 2.398373 5.778816 4.171258 8.209635 5.920974 7.381661 8.777950 4.758377 4.749910 6.150914 3.640452 7.146281 6.223787 5.338261 1.513934 0.000000 3.320949 2.237878 3.602167 5.328804 3.517578 5.840792 7.967316 3.581936 3.742650 2.613696 3.208689 4.794299 4.882180 1.360247 3.876199 4.566873 0.000000 2.962822 6.917410 4.902831 8.638770 6.417301 7.552458 8.638641 5.053034 4.842040 6.881210 4.211455 7.518885 6.151886 6.339938 2.549288 1.537824 5.692402 0.000000 4.773527 5.223692 3.431225 3.524066 3.039450 1.392433 2.263871 3.131924 4.438486 4.455786 3.621002 2.553934 4.686311 5.150797 5.698893 6.989395 6.143341 7.128840 0.000000 6.137594 6.382980 5.242605 2.873213 3.571636 1.373210 1.311285 3.960695 4.741214 4.841171 5.079010 2.468247 4.243597 6.011947 7.336774 8.461178 7.080957 8.450808 2.221897 0.000000 3.811326 2.239550 3.784650 6.305997 4.513734 6.690945 8.791137 4.565681 4.965528 3.718566 3.767184 5.748803 6.212623 2.245158 3.839567 4.559972 1.434719 5.926563 6.770572 8.010787 0.000000 4.255141 1.371554 3.444389 5.849867 4.292298 6.244629 8.336378 4.630185 5.392910 3.598829 3.816964 5.352860 6.555374 2.210559 4.292106 5.329521 2.235237 6.663202 6.244614 7.598927 1.357825 0.000000 5.818810 6.582818 4.648190 4.392356 4.272976 2.189356 1.389432 4.244435 5.365431 5.713370 4.792245 3.594789 5.389891 6.490496 6.711822 7.924130 7.460110 7.855851 1.362278 2.150410 8.108250 7.593522 0.000000 4.308150 8.120263 6.348135 9.898712 7.694443 8.912590 9.966712 6.336966 5.871599 8.033452 5.605327 8.821304 7.075682 7.460503 3.877985 2.522501 6.639580 1.500816 8.563170 9.756760 6.859736 7.762421 9.255493 0.000000 5.470897 9.315449 7.380583 11.085736 8.892370 9.952037 10.834421 7.502917 7.093824 9.306871 6.729029 9.974336 8.249584 8.726714 4.896848 3.587092 7.919649 2.517670 9.494866 10.743608 8.049053 8.908694 10.079338 1.333142 0.000000 2.895717 4.657269 2.756920 3.744778 2.084408 2.362887 3.788839 1.090274 2.121908 3.425826 2.075662 2.556180 2.741588 4.030624 4.175879 5.193024 4.648634 5.237316 2.420308 3.287148 5.548751 5.511530 3.337517 6.562760 7.621948 0.000000 2.811162 4.343559 3.982498 4.661782 2.837682 4.725244 6.493797 2.176757 1.091705 2.798756 2.873599 3.942626 2.172879 3.069143 4.139587 4.567382 2.970312 4.892209 5.259542 5.615983 4.280518 4.903125 6.299709 5.796145 7.090144 3.039954 0.000000 2.493799 5.422033 3.974886 5.263443 3.414928 4.553954 5.858299 2.128723 1.091463 4.039750 2.779884 4.300952 2.158950 4.363487 3.854212 4.187495 4.328546 3.994847 4.810897 5.268103 5.417377 5.948424 5.601290 4.973735 6.145312 2.394171 1.751071 0.000000 5.038232 2.613438 4.208449 2.324273 2.085832 3.847695 6.020590 3.421032 4.017605 1.087833 4.068631 2.460732 4.262184 2.116129 6.075613 7.156334 3.364538 7.929254 4.690993 4.888475 4.280612 3.902761 5.910543 9.104415 10.371652 4.167429 3.840620 5.056110 0.000000 4.318217 3.324218 4.338872 3.125020 2.124394 4.250332 6.337662 2.843505 2.753001 1.091147 3.713583 2.943936 2.998649 2.112164 5.526948 6.318970 2.804298 6.945959 5.135646 5.192490 4.129180 4.310900 6.301420 7.961107 9.265345 3.755968 2.332686 3.806549 1.761046 0.000000 4.812874 5.361204 5.188633 3.197710 2.718028 3.696266 5.210879 2.856165 2.187305 3.000714 4.309701 2.909288 1.093319 4.212627 6.258664 6.903141 4.780833 7.011934 4.774214 4.098925 6.148183 6.383385 5.550784 7.967731 9.183669 3.200207 2.529865 3.079922 3.546612 2.386369 0.000000 4.802820 6.477522 5.851164 4.903570 4.005033 4.901546 6.060044 3.484799 2.165881 4.340910 4.751214 4.418362 1.092601 5.223470 6.213870 6.500681 5.395850 6.301686 5.732714 5.183159 6.763312 7.272460 6.357692 7.019888 8.174212 3.706415 2.523292 2.474122 5.098641 3.631737 1.764422 0.000000 4.600389 6.219102 5.115882 3.962974 3.252247 3.380785 4.305273 2.759368 2.176655 4.144916 4.192434 3.302597 1.094681 5.197098 6.038653 6.641789 5.706150 6.408974 4.177963 3.520389 6.961207 7.175779 4.648148 7.397529 8.480892 2.513754 3.083764 2.532736 4.795237 3.825825 1.767300 1.770488 0.000000 2.079794 5.107364 2.684585 7.312358 5.130085 6.127684 7.371761 4.068813 4.728111 5.714354 2.669713 6.165085 6.165086 5.025623 1.092327 2.174846 4.768220 2.787968 5.423818 7.244101 4.664641 4.873718 6.311061 4.200743 5.011237 4.240351 4.890913 4.333236 6.584824 6.208626 6.765868 6.757486 6.328495 0.000000 2.076503 3.924586 2.633934 7.040970 4.823999 6.406061 8.061568 4.069825 4.636329 4.937382 2.629362 6.047568 6.149682 3.888085 1.090948 2.170419 3.361392 3.502726 5.975385 7.667699 2.988532 3.385560 7.104219 4.687540 5.702096 4.655728 4.419277 4.525847 5.779677 5.420203 6.550914 6.720867 6.585780 1.780012 0.000000 3.335290 6.284215 4.776568 9.091674 6.804678 8.251443 9.632433 5.716053 5.812299 6.980244 4.465725 8.032378 7.300864 6.023290 2.115662 1.094810 5.193434 2.167704 7.759274 9.368654 4.900066 5.632400 8.689585 2.786246 3.553652 6.140334 5.592875 5.277474 7.938976 7.215730 7.950422 7.589824 7.713043 2.519837 2.445847 0.000000 2.618549 5.610799 4.537564 8.137317 5.872722 7.591756 9.145101 4.805283 4.551947 5.869024 3.865289 7.166178 5.997553 5.010987 2.138896 1.095177 4.040698 2.174606 7.390058 8.682293 4.133689 5.126507 8.403672 2.747908 3.958919 5.415049 4.137659 4.086433 6.889835 5.894271 6.613062 6.166680 6.576803 3.065971 2.493031 1.760557 0.000000 3.353815 3.277000 4.216517 5.698940 3.874958 6.202399 8.258847 3.709371 3.418148 3.016597 3.538016 5.162155 4.515780 2.173253 4.028899 4.405777 1.078519 5.388691 6.594320 7.345460 2.259450 3.282310 7.849379 6.169472 7.484031 4.778977 2.450543 3.916062 3.881382 2.818259 4.509097 4.829948 5.445036 5.021440 3.725320 5.125424 3.693444 0.000000 2.596235 6.696509 4.662809 7.898394 5.751278 6.815781 7.864040 4.328325 3.948739 6.295713 3.777339 6.792754 5.162215 5.967277 2.765825 2.153944 5.439820 1.096480 6.514639 7.630838 5.930287 6.649029 7.206441 2.127573 3.209574 4.460197 4.114025 3.011409 7.359008 6.274523 6.076969 5.275698 5.387290 3.070880 3.780058 3.061388 2.521157 5.057651 0.000000 3.365238 7.309393 4.952478 8.929780 6.750245 7.603235 8.488212 5.372870 5.392518 7.383894 4.443813 7.754789 6.670117 6.875733 2.790317 2.166123 6.369080 1.095254 6.995172 8.462823 6.510719 7.078273 7.603523 2.141391 2.648933 5.375215 5.606082 4.534986 8.392061 7.565257 7.549182 6.915770 6.771487 2.584014 3.782264 2.502422 3.074766 6.200525 1.764160 0.000000 4.170181 4.552185 2.522455 3.928372 2.951735 2.164219 3.324139 2.948471 4.420137 4.255664 2.981044 2.879858 4.998874 4.649145 4.914568 6.294925 5.574584 6.588830 1.076744 3.246137 6.022673 5.441170 2.237949 8.064753 8.993664 2.453209 5.114932 4.753096 4.562962 5.062625 5.125434 6.046572 4.671713 4.594888 5.098951 6.979833 6.744971 6.125864 6.107289 6.430738 0.000000 6.747786 6.810563 6.016963 2.756824 3.924012 2.145007 2.138454 4.447879 4.966710 4.994377 5.737375 2.740512 4.161850 6.317296 8.036344 9.089314 7.390101 9.069359 3.248930 1.078037 8.433200 8.081716 3.204688 10.306170 11.334890 3.914973 5.777914 5.580563 4.949785 5.170050 3.844702 4.995266 3.470698 8.049526 8.353613 10.043821 9.205200 7.572481 8.185787 9.174546 4.224294 0.000000 4.245974 3.279932 4.521488 7.366301 5.511037 7.677605 9.734658 5.400978 5.667878 4.743031 4.478256 6.779175 6.978312 3.291216 3.973464 4.403462 2.258615 5.863016 7.687767 8.995044 1.078746 2.177626 9.003721 6.624328 7.754056 6.364128 4.921737 5.977224 5.334784 5.051610 6.997367 7.429630 7.755847 4.844383 3.069779 4.550654 3.894905 2.746062 6.031362 6.487990 6.898069 9.434646 0.000000 5.011498 2.082668 3.918358 6.495028 5.085208 6.817770 8.832070 5.464299 6.360202 4.496708 4.536581 6.026865 7.526306 3.206015 4.830604 5.911039 3.305554 7.290391 6.680995 8.178819 2.242636 1.077802 7.997623 8.405131 9.475030 6.251178 5.936896 6.881131 4.653566 5.292178 7.346633 8.286819 8.080858 5.257004 3.840956 6.054974 5.820729 4.337019 7.381433 7.599808 5.802866 8.723271 2.743440 0.000000 6.283482 7.282861 5.091936 5.440919 5.196481 3.244418 2.160224 5.023670 6.161125 6.639483 5.345834 4.623309 6.288615 7.288350 7.007032 8.203794 8.197896 8.058160 2.193580 3.174265 8.733886 8.191195 1.078318 9.457549 10.166093 4.077778 7.108683 6.260825 6.866100 7.266108 6.541703 7.219622 5.516070 6.450328 7.441143 8.889360 8.800333 8.610609 7.490883 7.662257 2.752787 4.192406 9.575004 8.509265 0.000000 4.520197 8.103755 6.682690 9.911007 7.735093 9.150163 10.337746 6.443612 5.772778 7.905618 5.837623 8.908726 6.923386 7.327014 4.255992 2.847757 6.390510 2.203228 8.955896 10.001414 6.692666 7.732381 9.720909 1.089743 2.092759 6.800161 5.533392 4.938512 8.983501 7.707927 7.771264 6.745838 7.377549 4.805137 4.948369 3.200466 2.631135 5.778245 2.541128 3.092256 8.491018 10.458278 6.407871 8.450793 10.026987 0.000000 6.410750 10.178197 8.387108 11.977732 9.794507 10.919108 11.807891 8.415804 7.884758 10.134042 7.696334 10.894819 8.982043 9.540755 5.861012 4.468583 8.651625 3.505206 10.516234 11.688670 8.783542 9.726191 11.098853 2.115077 1.085402 8.571375 7.811985 6.934936 11.208177 10.018042 9.917756 8.801862 9.256344 6.048427 6.607209 4.372601 4.667501 8.135487 4.118227 3.731379 10.035601 12.235116 8.411134 10.307132 11.202277 2.433349 0.000000 5.684775 9.570158 7.384822 11.286804 9.110521 9.970079 10.702325 7.704943 7.472520 9.654952 6.855249 10.128665 8.638239 9.089741 5.009255 3.896583 8.387706 2.782275 9.374471 10.737305 8.450966 9.181156 9.868858 2.114480 1.087066 7.705033 7.588882 6.511213 10.696432 9.713182 9.588795 8.658341 8.756449 4.885066 5.850387 3.763147 4.512573 8.063146 3.525382 2.458372 8.854196 11.404306 8.199865 9.669293 9.842227 3.072574 1.851479 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2857615 0.1448646 0.1154945 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= 2.72D-06 NBF= 688 NBsUse= 687 1.00D-06 EigRej= 7.78D-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= 709 708 708 709 709 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.28348854050 -1165.28348854 1 1.160406051574e+03 -7.309228375493e+03 2.686854282921e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773837488 LenY= 3773328406 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. PT1190.900S Wed Jan 12 03:16:59 2022 GINC-BELVIS28 PAULAPLA 12-Jan-2022 0 Wavefunction pefurazoate CONF1244 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.2834885 RMSD=2.603e-09 Dipole=-1.404424,-3.2718229,2.3368269 Quadrupole=1.1442501,-7.4704875,6.3262374,-5.2898871,-0.3402067,12.5620657 PG=C01 [X(C18H23N3O4)] 0 0.0956712527 -1.683606541 0.5655791772 0 -2.8294988188 0.212591439 -1.6878149807 0 0.0154038251 -0.8253065388 -1.5097537514 0 -0.4848759074 3.9555984617 -0.8439278394 0 -0.4504847533 1.7272017687 -0.3142175916 0 1.4701962851 2.8206970062 -1.1714940334 0 3.5548558226 3.536965137 -1.4404921949 0 0.3363575625 0.6770849261 0.3656228919 0 0.165438392 0.7086903351 1.893197678 0 -1.9123291087 1.7632144703 -0.0409102924 0 0.1020764076 -0.6813320223 -0.3048473255 0 0.1039966505 2.8832132842 -0.7544663877 0 0.5232060106 2.0769788399 2.4755426223 0 -2.5864623521 0.4793335125 -0.3570498859 0 -0.0657371535 -3.0354581431 0.0326327249 0 -0.1133686509 -3.9838101129 1.2117658169 0 -3.0250889519 -0.5596491404 0.4034728607 0 1.1967953827 -4.0206376341 2.0161399959 0 2.1258999913 1.8484450905 -1.9222589091 0 2.3838673943 3.8144204571 -0.9196523993 0 -3.5612484267 -1.5382273607 -0.4983784695 0 -3.4148873986 -1.0263284065 -1.747468913 0 3.3971474988 2.3125971408 -2.0781224713 0 1.1094336343 -4.9368979499 3.2015866852 0 1.8774956673 -6.0074766483 3.404585849 0 1.3900178079 0.8761019894 0.1684154563 0 -0.8496810431 0.4202096832 2.1727190712 0 0.8312155329 -0.0529145699 2.3030641009 0 -2.3331625577 2.5596001591 -0.6508692644 0 -2.0898916781 2.0145541792 1.005943282 0 -0.1674374674 2.8561523524 2.1420056566 0 0.4848775536 2.0455957795 3.5670203952 0 1.5333699371 2.3774075952 2.1795070521 0 0.7785416274 -3.2435635207 -0.6284745918 0 -0.9901575786 -3.0609013578 -0.5461305381 0 -0.333155201 -4.9815463079 0.8182887079 0 -0.9491911937 -3.7045682876 1.8620256116 0 -2.953665119 -0.6262899144 1.4775584532 0 1.4202796854 -3.005495 2.3651514028 0 2.0201277879 -4.326903113 1.3619950912 0 1.6221278367 0.9635071593 -2.2722241724 0 2.1253003427 4.6873389362 -0.3423133387 0 -3.9922987352 -2.4944661633 -0.2463948113 0 -3.6649999191 -1.383192288 -2.7332417762 0 4.2068888323 1.8459277108 -2.6159969302 0 0.3408958172 -4.6887549541 3.9332386282 0 1.7605194641 -6.6338341595 4.2832724947 0 2.6524719576 -6.2917866717 2.6972718377 Gaussian 16 12-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 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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/water/CONF1244/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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 CONF1244 water 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 2296.7264030831 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 -0.0572198290 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.150900 0.000000 2.247249 3.033547 0.000000 5.841607 4.496610 4.852902 0.000000 3.564540 3.136961 2.856861 2.290748 0.000000 5.019511 5.055312 3.940074 2.284208 2.370584 0.000000 6.576066 7.202264 5.618001 4.104945 4.537234 2.220632 0.000000 2.381339 3.801974 2.424300 3.589720 1.477853 2.871131 4.669015 0.000000 2.736882 4.694615 3.735738 4.296182 2.507869 3.944021 5.531797 1.537432 0.000000 4.034906 2.440887 3.545997 2.736605 1.487610 3.719942 5.915668 2.530126 3.028186 0.000000 1.327493 3.362415 1.216569 4.704917 2.471123 3.858372 5.568250 1.532878 2.601457 3.178569 0.000000 4.753781 4.075384 3.785687 1.226696 1.355593 1.429798 3.578610 2.485074 3.426726 2.414359 3.592791 0.000000 4.239428 5.661282 4.956179 3.945165 2.975429 3.840675 5.163118 2.538972 1.529489 3.516079 3.939060 3.355400 0.000000 3.566987 1.378823 3.130578 4.091226 2.474148 4.754133 6.945412 3.017323 3.562187 1.484166 2.928841 3.629759 4.499565 0.000000 1.462049 4.598711 2.696351 7.058251 4.790748 6.172809 7.646930 3.749072 4.187337 5.142234 2.384107 5.973191 5.696637 4.342772 0.000000 2.398373 5.778816 4.171258 8.209635 5.920974 7.381661 8.777950 4.758377 4.749910 6.150914 3.640452 7.146281 6.223787 5.338261 1.513934 0.000000 3.320949 2.237878 3.602167 5.328804 3.517578 5.840792 7.967316 3.581936 3.742650 2.613696 3.208689 4.794299 4.882180 1.360247 3.876199 4.566873 0.000000 2.962822 6.917410 4.902831 8.638770 6.417301 7.552458 8.638641 5.053034 4.842040 6.881210 4.211455 7.518885 6.151886 6.339938 2.549288 1.537824 5.692402 0.000000 4.773527 5.223692 3.431225 3.524066 3.039450 1.392433 2.263871 3.131924 4.438486 4.455786 3.621002 2.553934 4.686311 5.150797 5.698893 6.989395 6.143341 7.128840 0.000000 6.137594 6.382980 5.242605 2.873213 3.571636 1.373210 1.311285 3.960695 4.741214 4.841171 5.079010 2.468247 4.243597 6.011947 7.336774 8.461178 7.080957 8.450808 2.221897 0.000000 3.811326 2.239550 3.784650 6.305997 4.513734 6.690945 8.791137 4.565681 4.965528 3.718566 3.767184 5.748803 6.212623 2.245158 3.839567 4.559972 1.434719 5.926563 6.770572 8.010787 0.000000 4.255141 1.371554 3.444389 5.849867 4.292298 6.244629 8.336378 4.630185 5.392910 3.598829 3.816964 5.352860 6.555374 2.210559 4.292106 5.329521 2.235237 6.663202 6.244614 7.598927 1.357825 0.000000 5.818810 6.582818 4.648190 4.392356 4.272976 2.189356 1.389432 4.244435 5.365431 5.713370 4.792245 3.594789 5.389891 6.490496 6.711822 7.924130 7.460110 7.855851 1.362278 2.150410 8.108250 7.593522 0.000000 4.308150 8.120263 6.348135 9.898712 7.694443 8.912590 9.966712 6.336966 5.871599 8.033452 5.605327 8.821304 7.075682 7.460503 3.877985 2.522501 6.639580 1.500816 8.563170 9.756760 6.859736 7.762421 9.255493 0.000000 5.470897 9.315449 7.380583 11.085736 8.892370 9.952037 10.834421 7.502917 7.093824 9.306871 6.729029 9.974336 8.249584 8.726714 4.896848 3.587092 7.919649 2.517670 9.494866 10.743608 8.049053 8.908694 10.079338 1.333142 0.000000 2.895717 4.657269 2.756920 3.744778 2.084408 2.362887 3.788839 1.090274 2.121908 3.425826 2.075662 2.556180 2.741588 4.030624 4.175879 5.193024 4.648634 5.237316 2.420308 3.287148 5.548751 5.511530 3.337517 6.562760 7.621948 0.000000 2.811162 4.343559 3.982498 4.661782 2.837682 4.725244 6.493797 2.176757 1.091705 2.798756 2.873599 3.942626 2.172879 3.069143 4.139587 4.567382 2.970312 4.892209 5.259542 5.615983 4.280518 4.903125 6.299709 5.796145 7.090144 3.039954 0.000000 2.493799 5.422033 3.974886 5.263443 3.414928 4.553954 5.858299 2.128723 1.091463 4.039750 2.779884 4.300952 2.158950 4.363487 3.854212 4.187495 4.328546 3.994847 4.810897 5.268103 5.417377 5.948424 5.601290 4.973735 6.145312 2.394171 1.751071 0.000000 5.038232 2.613438 4.208449 2.324273 2.085832 3.847695 6.020590 3.421032 4.017605 1.087833 4.068631 2.460732 4.262184 2.116129 6.075613 7.156334 3.364538 7.929254 4.690993 4.888475 4.280612 3.902761 5.910543 9.104415 10.371652 4.167429 3.840620 5.056110 0.000000 4.318217 3.324218 4.338872 3.125020 2.124394 4.250332 6.337662 2.843505 2.753001 1.091147 3.713583 2.943936 2.998649 2.112164 5.526948 6.318970 2.804298 6.945959 5.135646 5.192490 4.129180 4.310900 6.301420 7.961107 9.265345 3.755968 2.332686 3.806549 1.761046 0.000000 4.812874 5.361204 5.188633 3.197710 2.718028 3.696266 5.210879 2.856165 2.187305 3.000714 4.309701 2.909288 1.093319 4.212627 6.258664 6.903141 4.780833 7.011934 4.774214 4.098925 6.148183 6.383385 5.550784 7.967731 9.183669 3.200207 2.529865 3.079922 3.546612 2.386369 0.000000 4.802820 6.477522 5.851164 4.903570 4.005033 4.901546 6.060044 3.484799 2.165881 4.340910 4.751214 4.418362 1.092601 5.223470 6.213870 6.500681 5.395850 6.301686 5.732714 5.183159 6.763312 7.272460 6.357692 7.019888 8.174212 3.706415 2.523292 2.474122 5.098641 3.631737 1.764422 0.000000 4.600389 6.219102 5.115882 3.962974 3.252247 3.380785 4.305273 2.759368 2.176655 4.144916 4.192434 3.302597 1.094681 5.197098 6.038653 6.641789 5.706150 6.408974 4.177963 3.520389 6.961207 7.175779 4.648148 7.397529 8.480892 2.513754 3.083764 2.532736 4.795237 3.825825 1.767300 1.770488 0.000000 2.079794 5.107364 2.684585 7.312358 5.130085 6.127684 7.371761 4.068813 4.728111 5.714354 2.669713 6.165085 6.165086 5.025623 1.092327 2.174846 4.768220 2.787968 5.423818 7.244101 4.664641 4.873718 6.311061 4.200743 5.011237 4.240351 4.890913 4.333236 6.584824 6.208626 6.765868 6.757486 6.328495 0.000000 2.076503 3.924586 2.633934 7.040970 4.823999 6.406061 8.061568 4.069825 4.636329 4.937382 2.629362 6.047568 6.149682 3.888085 1.090948 2.170419 3.361392 3.502726 5.975385 7.667699 2.988532 3.385560 7.104219 4.687540 5.702096 4.655728 4.419277 4.525847 5.779677 5.420203 6.550914 6.720867 6.585780 1.780012 0.000000 3.335290 6.284215 4.776568 9.091674 6.804678 8.251443 9.632433 5.716053 5.812299 6.980244 4.465725 8.032378 7.300864 6.023290 2.115662 1.094810 5.193434 2.167704 7.759274 9.368654 4.900066 5.632400 8.689585 2.786246 3.553652 6.140334 5.592875 5.277474 7.938976 7.215730 7.950422 7.589824 7.713043 2.519837 2.445847 0.000000 2.618549 5.610799 4.537564 8.137317 5.872722 7.591756 9.145101 4.805283 4.551947 5.869024 3.865289 7.166178 5.997553 5.010987 2.138896 1.095177 4.040698 2.174606 7.390058 8.682293 4.133689 5.126507 8.403672 2.747908 3.958919 5.415049 4.137659 4.086433 6.889835 5.894271 6.613062 6.166680 6.576803 3.065971 2.493031 1.760557 0.000000 3.353815 3.277000 4.216517 5.698940 3.874958 6.202399 8.258847 3.709371 3.418148 3.016597 3.538016 5.162155 4.515780 2.173253 4.028899 4.405777 1.078519 5.388691 6.594320 7.345460 2.259450 3.282310 7.849379 6.169472 7.484031 4.778977 2.450543 3.916062 3.881382 2.818259 4.509097 4.829948 5.445036 5.021440 3.725320 5.125424 3.693444 0.000000 2.596235 6.696509 4.662809 7.898394 5.751278 6.815781 7.864040 4.328325 3.948739 6.295713 3.777339 6.792754 5.162215 5.967277 2.765825 2.153944 5.439820 1.096480 6.514639 7.630838 5.930287 6.649029 7.206441 2.127573 3.209574 4.460197 4.114025 3.011409 7.359008 6.274523 6.076969 5.275698 5.387290 3.070880 3.780058 3.061388 2.521157 5.057651 0.000000 3.365238 7.309393 4.952478 8.929780 6.750245 7.603235 8.488212 5.372870 5.392518 7.383894 4.443813 7.754789 6.670117 6.875733 2.790317 2.166123 6.369080 1.095254 6.995172 8.462823 6.510719 7.078273 7.603523 2.141391 2.648933 5.375215 5.606082 4.534986 8.392061 7.565257 7.549182 6.915770 6.771487 2.584014 3.782264 2.502422 3.074766 6.200525 1.764160 0.000000 4.170181 4.552185 2.522455 3.928372 2.951735 2.164219 3.324139 2.948471 4.420137 4.255664 2.981044 2.879858 4.998874 4.649145 4.914568 6.294925 5.574584 6.588830 1.076744 3.246137 6.022673 5.441170 2.237949 8.064753 8.993664 2.453209 5.114932 4.753096 4.562962 5.062625 5.125434 6.046572 4.671713 4.594888 5.098951 6.979833 6.744971 6.125864 6.107289 6.430738 0.000000 6.747786 6.810563 6.016963 2.756824 3.924012 2.145007 2.138454 4.447879 4.966710 4.994377 5.737375 2.740512 4.161850 6.317296 8.036344 9.089314 7.390101 9.069359 3.248930 1.078037 8.433200 8.081716 3.204688 10.306170 11.334890 3.914973 5.777914 5.580563 4.949785 5.170050 3.844702 4.995266 3.470698 8.049526 8.353613 10.043821 9.205200 7.572481 8.185787 9.174546 4.224294 0.000000 4.245974 3.279932 4.521488 7.366301 5.511037 7.677605 9.734658 5.400978 5.667878 4.743031 4.478256 6.779175 6.978312 3.291216 3.973464 4.403462 2.258615 5.863016 7.687767 8.995044 1.078746 2.177626 9.003721 6.624328 7.754056 6.364128 4.921737 5.977224 5.334784 5.051610 6.997367 7.429630 7.755847 4.844383 3.069779 4.550654 3.894905 2.746062 6.031362 6.487990 6.898069 9.434646 0.000000 5.011498 2.082668 3.918358 6.495028 5.085208 6.817770 8.832070 5.464299 6.360202 4.496708 4.536581 6.026865 7.526306 3.206015 4.830604 5.911039 3.305554 7.290391 6.680995 8.178819 2.242636 1.077802 7.997623 8.405131 9.475030 6.251178 5.936896 6.881131 4.653566 5.292178 7.346633 8.286819 8.080858 5.257004 3.840956 6.054974 5.820729 4.337019 7.381433 7.599808 5.802866 8.723271 2.743440 0.000000 6.283482 7.282861 5.091936 5.440919 5.196481 3.244418 2.160224 5.023670 6.161125 6.639483 5.345834 4.623309 6.288615 7.288350 7.007032 8.203794 8.197896 8.058160 2.193580 3.174265 8.733886 8.191195 1.078318 9.457549 10.166093 4.077778 7.108683 6.260825 6.866100 7.266108 6.541703 7.219622 5.516070 6.450328 7.441143 8.889360 8.800333 8.610609 7.490883 7.662257 2.752787 4.192406 9.575004 8.509265 0.000000 4.520197 8.103755 6.682690 9.911007 7.735093 9.150163 10.337746 6.443612 5.772778 7.905618 5.837623 8.908726 6.923386 7.327014 4.255992 2.847757 6.390510 2.203228 8.955896 10.001414 6.692666 7.732381 9.720909 1.089743 2.092759 6.800161 5.533392 4.938512 8.983501 7.707927 7.771264 6.745838 7.377549 4.805137 4.948369 3.200466 2.631135 5.778245 2.541128 3.092256 8.491018 10.458278 6.407871 8.450793 10.026987 0.000000 6.410750 10.178197 8.387108 11.977732 9.794507 10.919108 11.807891 8.415804 7.884758 10.134042 7.696334 10.894819 8.982043 9.540755 5.861012 4.468583 8.651625 3.505206 10.516234 11.688670 8.783542 9.726191 11.098853 2.115077 1.085402 8.571375 7.811985 6.934936 11.208177 10.018042 9.917756 8.801862 9.256344 6.048427 6.607209 4.372601 4.667501 8.135487 4.118227 3.731379 10.035601 12.235116 8.411134 10.307132 11.202277 2.433349 0.000000 5.684775 9.570158 7.384822 11.286804 9.110521 9.970079 10.702325 7.704943 7.472520 9.654952 6.855249 10.128665 8.638239 9.089741 5.009255 3.896583 8.387706 2.782275 9.374471 10.737305 8.450966 9.181156 9.868858 2.114480 1.087066 7.705033 7.588882 6.511213 10.696432 9.713182 9.588795 8.658341 8.756449 4.885066 5.850387 3.763147 4.512573 8.063146 3.525382 2.458372 8.854196 11.404306 8.199865 9.669293 9.842227 3.072574 1.851479 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2857615 0.1448646 0.1154945 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= 2.72D-06 NBF= 688 NBsUse= 687 1.00D-06 EigRej= 7.78D-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= 709 708 708 709 709 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.28348854050 -1165.28348854 1 1.160406051574e+03 -7.309228375493e+03 2.686854282921e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773837488 LenY= 3773328406 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 4.9511 250.42 0.0369 0.000 92 93 0.69802 -1165.10153963 2 Singlet-A 5.1468 240.90 0.1007 0.000 91 93 0.67657 92 94 -0.12226 3 Singlet-A 5.2048 238.21 0.0785 0.000 91 93 0.12379 92 94 0.65782 92 95 0.19267 4 Singlet-A 5.5769 222.32 0.0029 0.000 91 94 0.68495 91 95 0.11620 5 Singlet-A 5.7586 215.30 0.0785 0.000 84 93 0.14331 85 94 0.16529 86 94 0.12491 87 93 -0.17783 89 93 0.50267 89 94 0.23659 92 95 0.13836 6 Singlet-A 5.7792 214.53 0.0616 0.000 84 93 -0.13625 85 94 0.21857 85 95 0.12072 86 94 0.17871 87 93 0.18191 87 94 -0.16575 88 94 0.12266 89 93 -0.23268 89 94 0.38150 89 95 0.11984 92 95 -0.16016 7 Singlet-A 5.8350 212.48 0.1068 0.000 84 93 -0.13879 86 93 0.12804 87 93 0.44732 89 93 0.16179 90 93 0.24753 92 95 0.33331 8 Singlet-A 5.8500 211.94 0.0176 0.000 87 93 -0.17175 90 93 0.65944 92 95 -0.12997 9 Singlet-A 5.9027 210.05 0.0307 0.000 86 93 0.14374 87 93 0.17829 89 93 0.22945 92 95 -0.24968 92 97 0.48972 92 98 0.10658 92 100 -0.21544 10 Singlet-A 5.9558 208.17 0.0627 0.000 86 93 -0.18544 87 93 -0.13264 89 93 -0.19582 92 94 -0.16001 92 95 0.40613 92 96 0.16549 92 97 0.37837 92 100 -0.10516 PT68159.400S Wed Jan 12 04:28:18 2022 GINC-BELVIS28 PAULAPLA 12-Jan-2022 0 Electronic spectrum pefurazoate CONF1244 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.2834885 RMSD=2.370e-09 PG=C01 [X(C18H23N3O4)] 0 0.0956712527 -1.683606541 0.5655791772 0 -2.8294988188 0.212591439 -1.6878149807 0 0.0154038251 -0.8253065388 -1.5097537514 0 -0.4848759074 3.9555984617 -0.8439278394 0 -0.4504847533 1.7272017687 -0.3142175916 0 1.4701962851 2.8206970062 -1.1714940334 0 3.5548558226 3.536965137 -1.4404921949 0 0.3363575625 0.6770849261 0.3656228919 0 0.165438392 0.7086903351 1.893197678 0 -1.9123291087 1.7632144703 -0.0409102924 0 0.1020764076 -0.6813320223 -0.3048473255 0 0.1039966505 2.8832132842 -0.7544663877 0 0.5232060106 2.0769788399 2.4755426223 0 -2.5864623521 0.4793335125 -0.3570498859 0 -0.0657371535 -3.0354581431 0.0326327249 0 -0.1133686509 -3.9838101129 1.2117658169 0 -3.0250889519 -0.5596491404 0.4034728607 0 1.1967953827 -4.0206376341 2.0161399959 0 2.1258999913 1.8484450905 -1.9222589091 0 2.3838673943 3.8144204571 -0.9196523993 0 -3.5612484267 -1.5382273607 -0.4983784695 0 -3.4148873986 -1.0263284065 -1.747468913 0 3.3971474988 2.3125971408 -2.0781224713 0 1.1094336343 -4.9368979499 3.2015866852 0 1.8774956673 -6.0074766483 3.404585849 0 1.3900178079 0.8761019894 0.1684154563 0 -0.8496810431 0.4202096832 2.1727190712 0 0.8312155329 -0.0529145699 2.3030641009 0 -2.3331625577 2.5596001591 -0.6508692644 0 -2.0898916781 2.0145541792 1.005943282 0 -0.1674374674 2.8561523524 2.1420056566 0 0.4848775536 2.0455957795 3.5670203952 0 1.5333699371 2.3774075952 2.1795070521 0 0.7785416274 -3.2435635207 -0.6284745918 0 -0.9901575786 -3.0609013578 -0.5461305381 0 -0.333155201 -4.9815463079 0.8182887079 0 -0.9491911937 -3.7045682876 1.8620256116 0 -2.953665119 -0.6262899144 1.4775584532 0 1.4202796854 -3.005495 2.3651514028 0 2.0201277879 -4.326903113 1.3619950912 0 1.6221278367 0.9635071593 -2.2722241724 0 2.1253003427 4.6873389362 -0.3423133387 0 -3.9922987352 -2.4944661633 -0.2463948113 0 -3.6649999191 -1.383192288 -2.7332417762 0 4.2068888323 1.8459277108 -2.6159969302 0 0.3408958172 -4.6887549541 3.9332386282 0 1.7605194641 -6.6338341595 4.2832724947 0 2.6524719576 -6.2917866717 2.6972718377 Gaussian 16 12-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 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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/water/CONF1244/op #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point pefurazoate CONF1244 water 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 2296.7264030831 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 -0.0572198290 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.150900 0.000000 2.247249 3.033547 0.000000 5.841607 4.496610 4.852902 0.000000 3.564540 3.136961 2.856861 2.290748 0.000000 5.019511 5.055312 3.940074 2.284208 2.370584 0.000000 6.576066 7.202264 5.618001 4.104945 4.537234 2.220632 0.000000 2.381339 3.801974 2.424300 3.589720 1.477853 2.871131 4.669015 0.000000 2.736882 4.694615 3.735738 4.296182 2.507869 3.944021 5.531797 1.537432 0.000000 4.034906 2.440887 3.545997 2.736605 1.487610 3.719942 5.915668 2.530126 3.028186 0.000000 1.327493 3.362415 1.216569 4.704917 2.471123 3.858372 5.568250 1.532878 2.601457 3.178569 0.000000 4.753781 4.075384 3.785687 1.226696 1.355593 1.429798 3.578610 2.485074 3.426726 2.414359 3.592791 0.000000 4.239428 5.661282 4.956179 3.945165 2.975429 3.840675 5.163118 2.538972 1.529489 3.516079 3.939060 3.355400 0.000000 3.566987 1.378823 3.130578 4.091226 2.474148 4.754133 6.945412 3.017323 3.562187 1.484166 2.928841 3.629759 4.499565 0.000000 1.462049 4.598711 2.696351 7.058251 4.790748 6.172809 7.646930 3.749072 4.187337 5.142234 2.384107 5.973191 5.696637 4.342772 0.000000 2.398373 5.778816 4.171258 8.209635 5.920974 7.381661 8.777950 4.758377 4.749910 6.150914 3.640452 7.146281 6.223787 5.338261 1.513934 0.000000 3.320949 2.237878 3.602167 5.328804 3.517578 5.840792 7.967316 3.581936 3.742650 2.613696 3.208689 4.794299 4.882180 1.360247 3.876199 4.566873 0.000000 2.962822 6.917410 4.902831 8.638770 6.417301 7.552458 8.638641 5.053034 4.842040 6.881210 4.211455 7.518885 6.151886 6.339938 2.549288 1.537824 5.692402 0.000000 4.773527 5.223692 3.431225 3.524066 3.039450 1.392433 2.263871 3.131924 4.438486 4.455786 3.621002 2.553934 4.686311 5.150797 5.698893 6.989395 6.143341 7.128840 0.000000 6.137594 6.382980 5.242605 2.873213 3.571636 1.373210 1.311285 3.960695 4.741214 4.841171 5.079010 2.468247 4.243597 6.011947 7.336774 8.461178 7.080957 8.450808 2.221897 0.000000 3.811326 2.239550 3.784650 6.305997 4.513734 6.690945 8.791137 4.565681 4.965528 3.718566 3.767184 5.748803 6.212623 2.245158 3.839567 4.559972 1.434719 5.926563 6.770572 8.010787 0.000000 4.255141 1.371554 3.444389 5.849867 4.292298 6.244629 8.336378 4.630185 5.392910 3.598829 3.816964 5.352860 6.555374 2.210559 4.292106 5.329521 2.235237 6.663202 6.244614 7.598927 1.357825 0.000000 5.818810 6.582818 4.648190 4.392356 4.272976 2.189356 1.389432 4.244435 5.365431 5.713370 4.792245 3.594789 5.389891 6.490496 6.711822 7.924130 7.460110 7.855851 1.362278 2.150410 8.108250 7.593522 0.000000 4.308150 8.120263 6.348135 9.898712 7.694443 8.912590 9.966712 6.336966 5.871599 8.033452 5.605327 8.821304 7.075682 7.460503 3.877985 2.522501 6.639580 1.500816 8.563170 9.756760 6.859736 7.762421 9.255493 0.000000 5.470897 9.315449 7.380583 11.085736 8.892370 9.952037 10.834421 7.502917 7.093824 9.306871 6.729029 9.974336 8.249584 8.726714 4.896848 3.587092 7.919649 2.517670 9.494866 10.743608 8.049053 8.908694 10.079338 1.333142 0.000000 2.895717 4.657269 2.756920 3.744778 2.084408 2.362887 3.788839 1.090274 2.121908 3.425826 2.075662 2.556180 2.741588 4.030624 4.175879 5.193024 4.648634 5.237316 2.420308 3.287148 5.548751 5.511530 3.337517 6.562760 7.621948 0.000000 2.811162 4.343559 3.982498 4.661782 2.837682 4.725244 6.493797 2.176757 1.091705 2.798756 2.873599 3.942626 2.172879 3.069143 4.139587 4.567382 2.970312 4.892209 5.259542 5.615983 4.280518 4.903125 6.299709 5.796145 7.090144 3.039954 0.000000 2.493799 5.422033 3.974886 5.263443 3.414928 4.553954 5.858299 2.128723 1.091463 4.039750 2.779884 4.300952 2.158950 4.363487 3.854212 4.187495 4.328546 3.994847 4.810897 5.268103 5.417377 5.948424 5.601290 4.973735 6.145312 2.394171 1.751071 0.000000 5.038232 2.613438 4.208449 2.324273 2.085832 3.847695 6.020590 3.421032 4.017605 1.087833 4.068631 2.460732 4.262184 2.116129 6.075613 7.156334 3.364538 7.929254 4.690993 4.888475 4.280612 3.902761 5.910543 9.104415 10.371652 4.167429 3.840620 5.056110 0.000000 4.318217 3.324218 4.338872 3.125020 2.124394 4.250332 6.337662 2.843505 2.753001 1.091147 3.713583 2.943936 2.998649 2.112164 5.526948 6.318970 2.804298 6.945959 5.135646 5.192490 4.129180 4.310900 6.301420 7.961107 9.265345 3.755968 2.332686 3.806549 1.761046 0.000000 4.812874 5.361204 5.188633 3.197710 2.718028 3.696266 5.210879 2.856165 2.187305 3.000714 4.309701 2.909288 1.093319 4.212627 6.258664 6.903141 4.780833 7.011934 4.774214 4.098925 6.148183 6.383385 5.550784 7.967731 9.183669 3.200207 2.529865 3.079922 3.546612 2.386369 0.000000 4.802820 6.477522 5.851164 4.903570 4.005033 4.901546 6.060044 3.484799 2.165881 4.340910 4.751214 4.418362 1.092601 5.223470 6.213870 6.500681 5.395850 6.301686 5.732714 5.183159 6.763312 7.272460 6.357692 7.019888 8.174212 3.706415 2.523292 2.474122 5.098641 3.631737 1.764422 0.000000 4.600389 6.219102 5.115882 3.962974 3.252247 3.380785 4.305273 2.759368 2.176655 4.144916 4.192434 3.302597 1.094681 5.197098 6.038653 6.641789 5.706150 6.408974 4.177963 3.520389 6.961207 7.175779 4.648148 7.397529 8.480892 2.513754 3.083764 2.532736 4.795237 3.825825 1.767300 1.770488 0.000000 2.079794 5.107364 2.684585 7.312358 5.130085 6.127684 7.371761 4.068813 4.728111 5.714354 2.669713 6.165085 6.165086 5.025623 1.092327 2.174846 4.768220 2.787968 5.423818 7.244101 4.664641 4.873718 6.311061 4.200743 5.011237 4.240351 4.890913 4.333236 6.584824 6.208626 6.765868 6.757486 6.328495 0.000000 2.076503 3.924586 2.633934 7.040970 4.823999 6.406061 8.061568 4.069825 4.636329 4.937382 2.629362 6.047568 6.149682 3.888085 1.090948 2.170419 3.361392 3.502726 5.975385 7.667699 2.988532 3.385560 7.104219 4.687540 5.702096 4.655728 4.419277 4.525847 5.779677 5.420203 6.550914 6.720867 6.585780 1.780012 0.000000 3.335290 6.284215 4.776568 9.091674 6.804678 8.251443 9.632433 5.716053 5.812299 6.980244 4.465725 8.032378 7.300864 6.023290 2.115662 1.094810 5.193434 2.167704 7.759274 9.368654 4.900066 5.632400 8.689585 2.786246 3.553652 6.140334 5.592875 5.277474 7.938976 7.215730 7.950422 7.589824 7.713043 2.519837 2.445847 0.000000 2.618549 5.610799 4.537564 8.137317 5.872722 7.591756 9.145101 4.805283 4.551947 5.869024 3.865289 7.166178 5.997553 5.010987 2.138896 1.095177 4.040698 2.174606 7.390058 8.682293 4.133689 5.126507 8.403672 2.747908 3.958919 5.415049 4.137659 4.086433 6.889835 5.894271 6.613062 6.166680 6.576803 3.065971 2.493031 1.760557 0.000000 3.353815 3.277000 4.216517 5.698940 3.874958 6.202399 8.258847 3.709371 3.418148 3.016597 3.538016 5.162155 4.515780 2.173253 4.028899 4.405777 1.078519 5.388691 6.594320 7.345460 2.259450 3.282310 7.849379 6.169472 7.484031 4.778977 2.450543 3.916062 3.881382 2.818259 4.509097 4.829948 5.445036 5.021440 3.725320 5.125424 3.693444 0.000000 2.596235 6.696509 4.662809 7.898394 5.751278 6.815781 7.864040 4.328325 3.948739 6.295713 3.777339 6.792754 5.162215 5.967277 2.765825 2.153944 5.439820 1.096480 6.514639 7.630838 5.930287 6.649029 7.206441 2.127573 3.209574 4.460197 4.114025 3.011409 7.359008 6.274523 6.076969 5.275698 5.387290 3.070880 3.780058 3.061388 2.521157 5.057651 0.000000 3.365238 7.309393 4.952478 8.929780 6.750245 7.603235 8.488212 5.372870 5.392518 7.383894 4.443813 7.754789 6.670117 6.875733 2.790317 2.166123 6.369080 1.095254 6.995172 8.462823 6.510719 7.078273 7.603523 2.141391 2.648933 5.375215 5.606082 4.534986 8.392061 7.565257 7.549182 6.915770 6.771487 2.584014 3.782264 2.502422 3.074766 6.200525 1.764160 0.000000 4.170181 4.552185 2.522455 3.928372 2.951735 2.164219 3.324139 2.948471 4.420137 4.255664 2.981044 2.879858 4.998874 4.649145 4.914568 6.294925 5.574584 6.588830 1.076744 3.246137 6.022673 5.441170 2.237949 8.064753 8.993664 2.453209 5.114932 4.753096 4.562962 5.062625 5.125434 6.046572 4.671713 4.594888 5.098951 6.979833 6.744971 6.125864 6.107289 6.430738 0.000000 6.747786 6.810563 6.016963 2.756824 3.924012 2.145007 2.138454 4.447879 4.966710 4.994377 5.737375 2.740512 4.161850 6.317296 8.036344 9.089314 7.390101 9.069359 3.248930 1.078037 8.433200 8.081716 3.204688 10.306170 11.334890 3.914973 5.777914 5.580563 4.949785 5.170050 3.844702 4.995266 3.470698 8.049526 8.353613 10.043821 9.205200 7.572481 8.185787 9.174546 4.224294 0.000000 4.245974 3.279932 4.521488 7.366301 5.511037 7.677605 9.734658 5.400978 5.667878 4.743031 4.478256 6.779175 6.978312 3.291216 3.973464 4.403462 2.258615 5.863016 7.687767 8.995044 1.078746 2.177626 9.003721 6.624328 7.754056 6.364128 4.921737 5.977224 5.334784 5.051610 6.997367 7.429630 7.755847 4.844383 3.069779 4.550654 3.894905 2.746062 6.031362 6.487990 6.898069 9.434646 0.000000 5.011498 2.082668 3.918358 6.495028 5.085208 6.817770 8.832070 5.464299 6.360202 4.496708 4.536581 6.026865 7.526306 3.206015 4.830604 5.911039 3.305554 7.290391 6.680995 8.178819 2.242636 1.077802 7.997623 8.405131 9.475030 6.251178 5.936896 6.881131 4.653566 5.292178 7.346633 8.286819 8.080858 5.257004 3.840956 6.054974 5.820729 4.337019 7.381433 7.599808 5.802866 8.723271 2.743440 0.000000 6.283482 7.282861 5.091936 5.440919 5.196481 3.244418 2.160224 5.023670 6.161125 6.639483 5.345834 4.623309 6.288615 7.288350 7.007032 8.203794 8.197896 8.058160 2.193580 3.174265 8.733886 8.191195 1.078318 9.457549 10.166093 4.077778 7.108683 6.260825 6.866100 7.266108 6.541703 7.219622 5.516070 6.450328 7.441143 8.889360 8.800333 8.610609 7.490883 7.662257 2.752787 4.192406 9.575004 8.509265 0.000000 4.520197 8.103755 6.682690 9.911007 7.735093 9.150163 10.337746 6.443612 5.772778 7.905618 5.837623 8.908726 6.923386 7.327014 4.255992 2.847757 6.390510 2.203228 8.955896 10.001414 6.692666 7.732381 9.720909 1.089743 2.092759 6.800161 5.533392 4.938512 8.983501 7.707927 7.771264 6.745838 7.377549 4.805137 4.948369 3.200466 2.631135 5.778245 2.541128 3.092256 8.491018 10.458278 6.407871 8.450793 10.026987 0.000000 6.410750 10.178197 8.387108 11.977732 9.794507 10.919108 11.807891 8.415804 7.884758 10.134042 7.696334 10.894819 8.982043 9.540755 5.861012 4.468583 8.651625 3.505206 10.516234 11.688670 8.783542 9.726191 11.098853 2.115077 1.085402 8.571375 7.811985 6.934936 11.208177 10.018042 9.917756 8.801862 9.256344 6.048427 6.607209 4.372601 4.667501 8.135487 4.118227 3.731379 10.035601 12.235116 8.411134 10.307132 11.202277 2.433349 0.000000 5.684775 9.570158 7.384822 11.286804 9.110521 9.970079 10.702325 7.704943 7.472520 9.654952 6.855249 10.128665 8.638239 9.089741 5.009255 3.896583 8.387706 2.782275 9.374471 10.737305 8.450966 9.181156 9.868858 2.114480 1.087066 7.705033 7.588882 6.511213 10.696432 9.713182 9.588795 8.658341 8.756449 4.885066 5.850387 3.763147 4.512573 8.063146 3.525382 2.458372 8.854196 11.404306 8.199865 9.669293 9.842227 3.072574 1.851479 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2857615 0.1448646 0.1154945 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= 1.79D-06 NBF= 1182 NBsUse= 1181 1.00D-06 EigRej= 4.03D-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= 1295 1294 1294 1295 1295 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.28983443047 -1165.36212511484 -0.072290684373 -1165.36216447894 -0.000039364096 -1165.36244423566 -0.000279756724 -1165.36248162417 -0.000037388512 -1165.36248677203 -0.000005147856 -1165.36248706488 -0.000000292852 -1165.36248709783 -0.000000032944 -1165.36248709987 -0.000000002047 -1165.36248710029 -0.000000000422 -1165.36248710039 -0.000000000099 -1165.36248710 11 1.160056588059e+03 -7.309330393943e+03 2.687226766327e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3771291568 LenY= 3769516012 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. PT49478.700S Wed Jan 12 05:19:57 2022 GINC-BELVIS28 PAULAPLA 12-Jan-2022 0 Single Point pefurazoate CONF1244water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.3624871 RMSD=3.819e-09 Dipole=-1.37864,-3.2046378,2.3167095 Quadrupole=1.2318898,-7.5112539,6.2793641,-5.2485838,-0.2351641,12.273603 PG=C01 [X(C18H23N3O4)] 0 0.0956712527 -1.683606541 0.5655791772 0 -2.8294988188 0.212591439 -1.6878149807 0 0.0154038251 -0.8253065388 -1.5097537514 0 -0.4848759074 3.9555984617 -0.8439278394 0 -0.4504847533 1.7272017687 -0.3142175916 0 1.4701962851 2.8206970062 -1.1714940334 0 3.5548558226 3.536965137 -1.4404921949 0 0.3363575625 0.6770849261 0.3656228919 0 0.165438392 0.7086903351 1.893197678 0 -1.9123291087 1.7632144703 -0.0409102924 0 0.1020764076 -0.6813320223 -0.3048473255 0 0.1039966505 2.8832132842 -0.7544663877 0 0.5232060106 2.0769788399 2.4755426223 0 -2.5864623521 0.4793335125 -0.3570498859 0 -0.0657371535 -3.0354581431 0.0326327249 0 -0.1133686509 -3.9838101129 1.2117658169 0 -3.0250889519 -0.5596491404 0.4034728607 0 1.1967953827 -4.0206376341 2.0161399959 0 2.1258999913 1.8484450905 -1.9222589091 0 2.3838673943 3.8144204571 -0.9196523993 0 -3.5612484267 -1.5382273607 -0.4983784695 0 -3.4148873986 -1.0263284065 -1.747468913 0 3.3971474988 2.3125971408 -2.0781224713 0 1.1094336343 -4.9368979499 3.2015866852 0 1.8774956673 -6.0074766483 3.404585849 0 1.3900178079 0.8761019894 0.1684154563 0 -0.8496810431 0.4202096832 2.1727190712 0 0.8312155329 -0.0529145699 2.3030641009 0 -2.3331625577 2.5596001591 -0.6508692644 0 -2.0898916781 2.0145541792 1.005943282 0 -0.1674374674 2.8561523524 2.1420056566 0 0.4848775536 2.0455957795 3.5670203952 0 1.5333699371 2.3774075952 2.1795070521 0 0.7785416274 -3.2435635207 -0.6284745918 0 -0.9901575786 -3.0609013578 -0.5461305381 0 -0.333155201 -4.9815463079 0.8182887079 0 -0.9491911937 -3.7045682876 1.8620256116 0 -2.953665119 -0.6262899144 1.4775584532 0 1.4202796854 -3.005495 2.3651514028 0 2.0201277879 -4.326903113 1.3619950912 0 1.6221278367 0.9635071593 -2.2722241724 0 2.1253003427 4.6873389362 -0.3423133387 0 -3.9922987352 -2.4944661633 -0.2463948113 0 -3.6649999191 -1.383192288 -2.7332417762 0 4.2068888323 1.8459277108 -2.6159969302 0 0.3408958172 -4.6887549541 3.9332386282 0 1.7605194641 -6.6338341595 4.2832724947 0 2.6524719576 -6.2917866717 2.6972718377