Gaussian 16 GINC-BELVIS21 PAULAPLA Optimization pefurazoate CONF2264 water EM64L-G16RevC.01 13-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-3051332/Gau-19985.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-3051332/" chk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/water/CONF2264/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 CONF2264 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 1.3174 1.4397 1.3535 1.3507 1.206 1.2097 1.4617 1.4652 1.3543 1.4189 1.3744 1.3622 1.2999 1.3728 1.5268 1.5289 1.0928 1.5208 1.0912 1.0893 1.4848 1.0889 1.0876 1.0892 1.0912 1.0899 1.3561 1.5139 1.0893 1.0912 1.5287 1.0913 1.0934 1.4273 1.0783 1.4946 1.095 1.0931 1.3574 1.0763 1.0789 1.3517 1.0774 1.078 1.0778 1.3273 1.0868 1.0824 1.0841 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 48 118.7438 107.5526 116.7347 120.7273 115.9483 124.9881 127.7856 107.0373 105.5822 113.5557 108.9773 108.7721 115.7738 105.1693 103.8696 112.6784 111.7908 107.0241 110.7333 108.3963 105.8552 114.2977 108.2677 108.4574 111.5061 108.093 105.8435 124.8246 112.6123 122.3656 125.4602 119.0749 115.3881 109.9918 111.2166 113.1241 107.4519 107.1853 107.6262 118.5012 109.7023 131.7821 111.6058 104.5451 110.0041 110.8222 111.614 107.9621 110.9509 110.4223 109.3303 109.2451 109.8 107.0093 106.4689 126.3249 127.2061 111.2458 109.2236 109.9744 109.3305 110.0498 106.912 105.1785 122.6112 132.1892 111.5608 122.5194 125.8735 105.8715 127.5839 126.5403 110.3995 116.6014 132.9963 110.631 121.8185 127.5499 125.0151 115.9088 119.064 121.5653 121.7879 116.6464 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 15 15 11 11 11 22 22 14 14 10 10 10 12 12 12 8 8 8 12 12 12 8 8 10 10 19 19 20 20 12 12 20 20 12 12 19 19 23 23 20 20 5 5 5 11 11 11 26 26 26 5 5 9 9 26 26 8 8 8 27 27 27 28 28 28 5 5 29 29 30 30 2 2 10 10 1 1 1 34 34 34 35 35 35 15 15 15 36 36 36 37 37 37 14 14 38 38 16 16 39 39 40 40 6 6 41 41 17 17 43 43 18 18 46 46 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 24 24 24 24 11 11 15 15 15 14 14 22 22 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 19 19 19 19 20 20 20 20 20 20 23 23 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 24 24 24 24 24 24 23 23 23 23 22 22 22 22 25 25 25 25 3 8 16 34 35 10 17 21 44 9 11 26 9 11 26 14 29 30 14 29 30 4 6 4 6 4 5 4 5 23 41 23 41 7 42 7 42 6 42 19 45 13 27 28 13 27 28 13 27 28 1 3 1 3 1 3 31 32 33 31 32 33 31 32 33 2 17 2 17 2 17 21 38 21 38 18 36 37 18 36 37 18 36 37 24 39 40 24 39 40 24 39 40 22 43 22 43 25 46 25 46 25 46 7 45 7 45 2 44 2 44 47 48 47 48 -0.6608 -175.6383 -83.475 156.6738 40.9833 178.1518 -0.6318 0.7523 -179.7789 -47.0092 83.6481 -163.7322 162.6071 -66.7355 45.8842 -65.1278 169.9402 55.53 86.6796 -38.2524 -152.6626 149.394 -33.8394 -1.21 175.5566 -47.4716 135.5416 126.8726 -50.1142 176.2053 -5.2769 0.878 179.3957 -175.5849 2.0733 -0.4291 177.229 -0.2084 -177.7715 0.7925 -178.9513 -57.2453 68.2239 -176.3006 175.565 -58.9658 56.5097 61.5663 -172.9645 -57.489 -159.4829 25.398 -30.0373 154.8436 84.7045 -90.4146 -174.875 -55.9559 65.3078 59.0843 178.0034 -60.7329 -56.6216 62.2975 -176.4388 -73.6779 104.7863 49.5214 -132.0144 165.4622 -16.0736 0.2819 -179.6708 -178.2846 1.7628 -177.377 61.346 -56.132 -61.2976 177.4253 59.9474 59.0717 -62.2053 -179.6833 176.6915 55.9144 -61.1209 -61.3419 177.8811 60.8458 55.7232 -65.0539 177.9108 0.1723 179.4571 -179.8756 -0.5909 114.773 -63.9425 -124.5128 56.7718 -7.371 173.9136 -1.0404 178.685 -179.3552 0.3702 -0.5694 -179.92 -179.864 0.7855 -178.8768 0.8716 -0.1987 179.5496 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2351.4742496571 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= 1.12D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 Berny optimization. local minimum Step number 16 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00291 0.00398 0.00413 0.00574 0.00589 0.00650 0.00732 0.00974 0.01162 0.01286 0.01405 0.01748 0.01764 0.01852 0.02032 0.02183 0.02275 0.02283 0.02364 0.02428 0.02478 0.02544 0.02561 0.02640 0.02855 0.03050 0.03056 0.03152 0.03300 0.03787 0.03971 0.04233 0.04324 0.04652 0.04900 0.04983 0.05073 0.05415 0.05501 0.05505 0.05530 0.05704 0.06001 0.06256 0.06979 0.07817 0.08142 0.08407 0.09260 0.10497 0.11777 0.12050 0.12357 0.12763 0.13529 0.13866 0.15180 0.15890 0.15967 0.15994 0.15998 0.15998 0.16000 0.16001 0.16003 0.16012 0.16059 0.16418 0.19743 0.20956 0.21599 0.21948 0.21999 0.22179 0.22297 0.22608 0.22839 0.23249 0.23540 0.23656 0.24364 0.24539 0.25006 0.25025 0.26125 0.27020 0.28696 0.29473 0.29862 0.30489 0.31008 0.32916 0.33148 0.33255 0.34215 0.34299 0.34421 0.34463 0.34522 0.34642 0.34691 0.34778 0.34830 0.34886 0.34937 0.34953 0.35050 0.35137 0.35231 0.35487 0.35537 0.35725 0.36083 0.36195 0.36239 0.36300 0.36309 0.36462 0.37220 0.37930 0.39919 0.42010 0.44616 0.45910 0.46974 0.47190 0.48686 0.50859 0.53012 0.54384 0.54698 0.58966 0.60710 0.62825 0.64598 0.71990 0.97086 1.00389 -4.81217862e-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 2.51502 2.76711 2.60284 2.59445 2.29694 2.31350 2.79342 2.80446 2.56506 2.70618 2.62197 2.59846 2.47897 2.62514 2.89737 2.90750 2.06067 2.88920 2.06380 2.06101 2.81076 2.05659 2.05526 2.06519 2.06732 2.06498 2.57075 2.86878 2.05886 2.06148 2.90522 2.06266 2.06874 2.71216 2.03853 2.83777 2.07431 2.06925 2.57533 2.03478 2.03768 2.56421 2.03833 2.03672 2.03757 2.51851 2.05901 2.05108 2.05418 2.05960 1.86677 2.04771 2.13201 2.03285 2.17391 2.23386 1.86734 1.84355 1.98206 1.90544 1.88900 2.01899 1.86037 1.79361 1.96396 1.92955 1.86085 1.93923 1.90816 1.85719 2.00318 1.87155 1.88620 1.93041 1.89070 1.87765 2.17394 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2.05659 2.05526 2.06518 2.06731 2.06497 2.57073 2.86879 2.05885 2.06148 2.90523 2.06267 2.06873 2.71216 2.03854 2.83777 2.07430 2.06925 2.57531 2.03478 2.03768 2.56420 2.03834 2.03672 2.03757 2.51850 2.05901 2.05107 2.05418 2.05952 1.86677 2.04764 2.13202 2.03285 2.17394 2.23382 1.86734 1.84356 1.98208 1.90546 1.88903 2.01897 1.86029 1.79365 1.96400 1.92957 1.86086 1.93922 1.90814 1.85714 2.00316 1.87159 1.88620 1.93047 1.89066 1.87762 2.17391 1.96424 2.14138 2.18776 2.07078 2.02338 1.92125 1.93418 1.95838 1.88518 1.87989 1.88250 2.05472 1.91351 2.31490 1.93526 1.81153 1.89702 1.94924 1.95577 1.90905 1.94179 1.91091 1.90204 1.91461 1.91952 1.87365 1.86428 2.19262 2.22623 1.94856 1.89848 1.91799 1.90515 1.92053 1.87131 1.84030 2.12200 2.32065 1.94424 2.12988 2.20861 1.85579 2.22367 2.20357 1.92439 2.02336 2.33543 1.92908 2.12321 2.23089 2.18544 2.01698 2.08064 2.12228 2.12004 2.04087 0.00295 -3.04871 -1.43389 2.75392 0.72332 3.12804 -0.00451 0.00837 -3.13480 -0.85298 1.42826 -2.91487 2.69783 -1.30411 0.63594 -1.11173 3.01948 0.99991 1.64405 -0.50793 -2.52750 2.63005 -0.56645 -0.10557 2.98112 -0.73483 2.45779 2.25228 -0.83829 3.03444 -0.12781 0.01999 3.14093 -3.02086 0.09037 -0.01216 3.09907 -0.00092 -3.11047 0.01419 -3.12418 -1.03412 1.14557 -3.12593 3.02561 -1.07788 0.93380 1.04429 -3.05920 -1.04752 -2.70821 0.52138 -0.44703 2.78257 1.57241 -1.48118 -3.08080 -0.99648 1.10908 1.02799 3.11230 -1.06533 -1.01659 1.06772 -3.10990 -1.30750 1.82251 0.81266 -2.34051 2.86650 -0.28667 -0.00075 3.12953 -3.13146 -0.00119 -3.08202 1.08197 -0.96261 -1.07083 3.09316 1.04858 1.07805 -1.04115 -3.08573 3.09538 0.99195 -1.05177 -1.07077 3.10899 1.06527 0.98620 -1.11722 3.12225 0.00577 3.12891 -3.12423 -0.00108 2.07363 -1.05044 -2.11004 1.04907 -0.06096 3.09815 -0.02130 3.11681 -3.13886 -0.00074 -0.00874 3.13482 -3.13216 0.01139 -3.13113 0.01072 -0.00764 3.13420 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000005 0.001765 0.000370 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.311412e-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 1.3309 1.4643 1.3774 1.3729 1.2155 1.2243 1.4782 1.4841 1.3574 1.4321 1.3875 1.375 1.3118 1.3892 1.5332 1.5386 1.0905 1.5289 1.0921 1.0906 1.4874 1.0883 1.0876 1.0929 1.094 1.0927 1.3604 1.5181 1.0895 1.0909 1.5374 1.0915 1.0947 1.4352 1.0787 1.5017 1.0977 1.095 1.3628 1.0768 1.0783 1.3569 1.0786 1.0778 1.0782 1.3327 1.0896 1.0854 1.087 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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110.0387 107.2189 105.4415 121.5815 132.9635 111.3968 122.0328 126.5444 106.3282 127.4057 126.2569 110.2601 115.9318 133.8081 110.5288 121.6517 127.8191 125.2174 115.5636 119.2116 121.598 121.4692 116.9327 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0.1674 -174.6697 -82.1559 157.787 41.4406 179.2157 -0.2578 0.4789 -179.6115 -48.8848 81.8214 -167.0257 154.552 -74.7418 36.4111 -63.6891 173.0164 57.3027 94.214 -29.0805 -144.7942 150.7102 -32.4504 -6.0393 170.8 -42.1206 140.8168 129.0354 -48.0272 173.8609 -7.3177 1.1397 179.9611 -173.0837 5.1743 -0.6919 177.566 -0.0547 -178.2165 0.8112 -179.0009 -59.2461 65.6394 -179.098 173.3603 -61.7542 53.5085 59.8378 -175.2768 -60.0141 -155.175 29.8769 -25.6194 159.4325 90.0905 -84.8576 -176.5284 -57.1052 63.5327 58.8907 178.3139 -61.0482 -58.2594 61.1638 -178.1982 -74.9181 104.4079 46.5536 -134.1204 164.2317 -16.4423 -0.0433 179.3103 -179.4098 -0.0562 -176.5947 61.9842 -55.1602 -61.3596 177.2193 60.0748 61.7595 -59.6616 -176.8061 177.3425 56.8261 -60.272 -61.3609 178.1228 61.0246 56.4946 -64.0218 178.8801 0.3303 179.2713 -179.007 -0.066 118.8003 -60.1942 -120.9071 60.0984 -3.5016 177.5038 -1.2162 178.5813 -179.8441 -0.0466 -0.5002 179.6124 -179.457 0.6556 -179.3997 0.6161 -0.4389 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0582320371 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 4.498526 0.000000 2.237107 3.042051 0.000000 5.218912 3.033754 3.419771 0.000000 3.583600 3.126928 2.725094 2.279991 0.000000 4.492761 4.562448 3.170061 2.268260 2.344225 0.000000 5.605860 6.733597 4.838190 4.369211 4.208558 2.201516 0.000000 2.371064 3.874770 2.401309 3.540795 1.461692 2.808543 4.182911 0.000000 2.785788 4.683336 3.676960 4.775670 2.500269 4.179956 5.264599 1.526780 0.000000 4.201166 2.440158 3.426291 2.717711 1.465240 3.677870 5.629082 2.492074 2.938015 0.000000 1.317381 3.535359 1.206037 3.904034 2.434670 3.333787 4.783221 1.528916 2.588176 3.199737 0.000000 4.311403 3.310220 2.820759 1.209688 1.354307 1.418944 3.572481 2.448191 3.750007 2.391161 3.023770 0.000000 4.250555 5.607259 4.914973 5.147799 3.000851 4.492772 5.269312 2.536583 1.520773 3.396414 3.928583 4.150242 0.000000 3.939232 1.353450 3.088542 3.314267 2.478307 4.478259 6.543781 3.085924 3.555713 1.484809 3.087670 3.200926 4.439961 0.000000 1.439687 5.022208 2.712174 6.081314 4.791479 5.446433 6.509382 3.726339 4.205132 5.321603 2.373255 5.321358 5.682880 4.749245 0.000000 2.443304 4.680458 3.267681 6.467235 5.310240 6.335790 7.707207 4.490224 4.828998 5.448675 3.141049 5.908251 6.349270 4.506974 1.513911 0.000000 3.843193 2.215497 3.608473 4.640205 3.527489 5.585754 7.542774 3.676776 3.756535 2.593639 3.422317 4.420710 4.818112 1.356109 4.467589 3.891553 0.000000 3.789338 5.823112 4.434084 7.678325 6.739673 7.536085 8.803493 5.937136 6.325102 6.895048 4.510540 7.201715 7.845052 5.859889 2.506767 1.528696 5.205855 0.000000 4.956066 5.128405 3.400538 2.930500 3.535971 1.374450 2.245067 3.822877 5.283659 4.798438 3.881914 2.477722 5.755393 5.331343 5.608566 6.552237 6.392831 7.544211 0.000000 4.961568 5.724564 4.170121 3.422901 2.999908 1.362179 1.299893 3.155825 4.223038 4.390874 4.011806 2.497497 4.181177 5.412543 6.039538 7.101347 6.443693 8.336446 2.200400 0.000000 4.387422 2.219066 3.863419 5.149850 4.521273 6.268079 8.293420 4.687662 4.998574 3.700261 4.030788 5.135562 6.168840 2.230188 4.583144 3.653998 1.427319 4.664677 6.834062 7.295916 0.000000 4.722441 1.350659 3.520727 4.309691 4.280761 5.688953 7.805442 4.732306 5.404954 3.580146 4.050768 4.543524 6.507651 2.181448 4.907743 4.184753 2.218045 5.109486 6.106094 6.865522 1.351739 0.000000 5.583447 6.420390 4.426873 4.128411 4.446193 2.169954 1.372791 4.497821 5.816764 5.824959 4.695992 3.546305 6.112815 6.494919 6.245220 7.383187 7.508966 8.331678 1.357424 2.129079 8.038163 7.395442 0.000000 4.935890 6.110889 5.427554 8.404423 7.558210 8.594083 10.048810 6.912301 7.190040 7.444871 5.556286 8.068196 8.693522 6.217058 3.833083 2.495339 5.358554 1.494625 8.664644 9.481348 4.545101 5.126218 9.566652 0.000000 5.928966 6.340371 5.997298 8.735798 8.206491 9.143239 10.697224 7.740287 8.164648 8.022634 6.349541 8.568561 9.658103 6.695336 4.830096 3.522316 5.918357 2.504426 9.103492 10.149978 4.847801 5.210942 10.082928 1.327282 0.000000 2.764840 4.777463 2.848744 3.851566 2.087763 2.428429 3.280862 1.092781 2.097235 3.390534 2.081528 2.650583 2.725360 4.116825 4.052526 5.092341 4.761035 6.444685 3.370456 2.400364 5.715141 5.671639 3.750167 7.566673 8.416013 0.000000 2.966647 4.308268 3.873951 5.038291 2.853927 4.885580 6.219890 2.181435 1.091190 2.748205 2.868177 4.185325 2.162961 3.055592 4.249715 4.526883 2.953014 6.040303 5.974779 5.125226 4.261172 4.869932 6.664587 6.707126 7.666844 3.029663 0.000000 2.488008 5.458785 3.971819 5.624091 3.401406 4.725123 5.498592 2.119290 1.089274 3.965152 2.774969 4.533829 2.131862 4.397047 3.828651 4.620140 4.400473 6.030755 5.677368 4.643857 5.526108 6.029493 6.056825 6.997429 8.079835 2.358027 1.739737 0.000000 5.230911 2.697514 4.182776 2.430124 2.081528 3.872762 5.846959 3.391641 3.891561 1.088863 4.141982 2.516024 4.057726 2.139085 6.314849 6.414030 3.345250 7.814680 4.979658 4.604689 4.291857 3.949539 6.030315 8.306014 8.774878 4.138484 3.753716 4.950358 0.000000 4.400409 3.310129 4.152314 3.712900 2.082972 4.383711 6.110944 2.707523 2.544650 1.087570 3.640862 3.248008 2.762758 2.095346 5.624699 5.740521 2.741185 7.238702 5.606184 4.838877 4.072525 4.268980 6.500058 7.751892 8.442142 3.605245 2.186762 3.605647 1.736386 0.000000 4.816202 6.388276 5.791187 6.186025 4.022385 5.574969 6.233883 3.473353 2.152168 4.209733 4.727581 5.219295 1.089232 5.132692 6.198740 6.790372 5.287919 8.263187 6.821248 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7.741631 1.076761 3.243585 6.891989 6.026800 2.239827 8.718973 9.047427 4.064461 6.487631 6.362268 5.069768 5.952061 7.492482 6.139106 6.298637 6.897705 5.442576 6.208708 7.495964 7.279461 8.402732 7.305448 0.000000 5.172500 6.027753 4.760481 3.843365 2.932247 2.150894 2.137314 3.033051 3.624185 4.185017 4.309604 2.838061 3.118710 5.420199 6.456678 7.429702 6.380758 8.807165 3.248694 1.078295 7.455073 7.225171 3.205777 9.874354 10.674978 2.371493 4.537156 4.145635 4.415585 4.331598 4.087191 2.444819 3.056745 6.931671 6.422590 7.181455 7.620778 6.504887 9.178319 8.847437 4.222726 0.000000 4.842327 3.279946 4.714456 6.393835 5.567505 7.458569 9.456247 5.590837 5.796115 4.742591 4.795565 6.323555 7.057573 3.291107 4.794445 3.548980 2.259219 4.294773 8.115355 8.407522 1.078640 2.176215 9.287984 3.813601 4.220102 6.591331 4.991816 6.148958 5.339771 5.017547 7.452423 7.883877 7.049950 5.557559 5.347468 2.878182 3.258457 2.747908 5.140524 4.882262 7.816201 8.412830 0.000000 5.468089 2.083438 4.124780 4.917368 5.128002 6.416880 8.561495 5.635403 6.461787 4.507741 4.823056 5.284035 7.604396 3.205241 5.449303 4.576986 3.305618 5.247533 6.751115 7.647418 2.242242 1.077787 8.069378 5.060633 4.980259 6.467339 5.977347 7.016888 4.705373 5.288386 8.315133 8.225580 7.392335 6.479234 5.487789 3.501614 4.904600 4.337554 6.309315 5.272709 6.168686 7.932631 2.742491 0.000000 6.756510 7.545636 5.537978 5.045901 5.553749 3.243443 2.159716 5.611097 6.863046 6.936678 5.857553 4.591567 7.006770 7.656685 7.370442 8.480472 8.699110 9.394135 2.195868 3.175791 9.230006 8.554481 1.078235 10.609011 11.087811 4.772805 7.743941 7.075861 7.040968 7.594069 8.008436 6.324629 7.087041 7.895391 6.705632 8.177079 9.156855 9.186263 9.808491 8.939965 2.758530 4.192518 10.130073 8.806702 0.000000 5.173735 6.218659 5.889293 8.878076 7.739824 9.225956 10.813935 7.114639 7.222121 7.449348 5.870096 8.505788 8.703580 6.179870 4.234768 2.838591 5.143240 2.203256 9.641723 10.018894 4.370920 5.177443 10.586707 1.089583 2.093025 7.847265 6.636435 7.008786 8.296763 7.656218 8.965121 9.346931 9.113131 4.441431 4.812830 3.183825 2.619283 5.203073 2.542379 3.090864 9.357507 10.120437 3.603518 5.405037 11.241046 0.000000 6.880089 6.784241 6.890815 9.561601 8.964166 10.231264 11.964146 8.613394 9.024659 8.613715 7.262957 9.461552 10.509023 7.205386 5.840456 4.453478 6.369893 3.505222 10.421697 11.236440 5.171215 5.527148 11.484556 2.114255 1.085382 9.334217 8.463057 8.962696 9.267639 9.039956 10.915641 11.128436 10.774699 6.259446 6.047925 4.345163 4.652656 6.752817 4.124498 3.729341 9.899743 11.503217 4.370210 5.273704 12.041487 2.433340 0.000000 6.173716 6.409122 5.909854 8.763642 8.329738 9.219257 10.820006 7.936774 8.596031 8.257693 6.464188 8.638826 10.100918 6.967635 4.988869 3.884657 6.406275 2.782410 9.210627 10.244552 5.299813 5.340386 10.210892 2.114331 1.087028 8.498777 8.239257 8.498138 8.910399 8.830927 10.642335 10.565827 10.407378 5.482292 4.887198 3.741607 4.501553 6.927998 3.532384 2.456519 8.632763 10.651849 4.815130 4.997829 10.656883 3.072766 1.851618 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3442284 0.1390698 0.1302616 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= 706 706 706 706 706 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 2316.3420416753 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 -0.0562637508 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 2352.9149984483 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 -0.0613927763 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 2319.0268405866 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 -0.0570781854 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 2317.1631504313 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 -0.0565052391 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 2320.1103326030 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 -0.0569583106 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 2319.2118081330 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 -0.0569834655 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 2319.8390708704 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 -0.0570507133 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 2321.2133152005 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 -0.0573335749 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 2322.8147320504 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 -0.0575668756 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 2323.9182616396 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 -0.0576641144 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 2322.9208919442 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 -0.0575116980 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 2323.0136079011 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 -0.0575181554 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 2323.1022151051 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 -0.0575365175 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 2323.0894984022 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 -0.0575414565 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 2323.1011428532 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 -0.0575407691 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= 1.20D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 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= 706 705 705 705 706 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1164.60194161447 -1164.82920493921 -0.227263324744 -1165.20166483068 -0.372459891465 -1165.26408201516 -0.062417184482 -1165.27721348417 -0.013131469013 -1165.27782953437 -0.000616050195 -1165.27789159573 -0.000062061367 -1165.27789748695 -0.000005891216 -1165.27789782187 -0.000000334916 -1165.27789791267 -0.000000090805 -1165.27789791630 -0.000000003628 -1165.27789791701 -0.000000000710 -1165.27789791696 0.000000000050 -1165.27789791677 0.000000000194 -1165.27789791709 -0.000000000327 -1165.27789792 15 1.161113527319e+03 -7.420446628836e+03 2.742624541187e+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. -2.38661723e+00 3.84022406e-01 2.97876982e+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 -0.000366114 0.002451979 0.011568196 0.006427217 0.008083415 -0.015030435 0.001650235 -0.006572170 -0.014851057 -0.009752835 0.001195665 -0.018297974 0.000559631 0.003568565 -0.001141896 -0.002262119 -0.000771497 0.000176472 0.012646782 0.007821120 0.004631909 0.004831980 0.000709318 0.006964095 -0.001485501 -0.001824085 0.004554870 -0.010015227 0.003313076 0.001494005 -0.000793795 0.007179190 0.004604153 0.002773813 0.000839391 0.010163804 0.000034893 0.004097144 0.001777926 -0.002192354 0.009175181 0.011251692 0.005545403 -0.010110882 -0.000599161 -0.002775469 0.001250568 -0.000117959 -0.002819805 -0.001769270 0.007370804 0.002012038 -0.001801398 -0.000252338 0.002318864 -0.006737598 -0.008134194 -0.009320375 0.009121267 0.011119041 -0.002898172 -0.005260280 0.003775252 -0.003251940 -0.014536221 -0.007872941 0.010377094 -0.004961769 -0.007634781 0.000063302 -0.000172172 0.002529435 -0.002033482 -0.002821074 -0.003739937 -0.000630346 -0.001163110 -0.001328759 -0.000408359 -0.000572381 -0.001682110 0.001294611 -0.001609617 -0.000320878 0.001221970 -0.001069626 -0.002055431 0.000317251 -0.001054874 0.000056403 -0.001031203 -0.000076216 0.002482827 0.002078324 0.000551534 -0.000684837 -0.000944014 0.000409665 -0.001653665 -0.000158868 0.000598758 0.001275667 -0.000614960 0.001946229 -0.001299904 0.000689967 0.001443416 -0.000582969 -0.000320819 0.000731641 0.001183601 0.000770131 0.000651361 0.000294396 0.000711832 -0.000179861 0.001638998 0.000557943 0.000163689 -0.001320189 -0.001392884 -0.000060016 0.000138953 -0.000953600 -0.001172509 -0.000019829 -0.000211614 -0.000777111 0.000124588 0.000413702 0.000603548 -0.000371368 0.000541622 -0.000159536 -0.000330269 -0.000950795 0.000356168 0.001622687 -0.001763019 -0.001274815 -0.000038771 0.001509064 0.000246199 -0.001438121 0.018297974 0.004803456 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1165.28248059840 -1165.28248210492 -0.000001506521 -1165.28248211642 -0.000000011506 -1165.28248212385 -0.000000007431 -1165.28248212451 -0.000000000655 -1165.28248212465 -0.000000000136 -1165.28248212469 -0.000000000042 -1165.28248212490 -0.000000000211 -1165.28248212476 0.000000000138 -1165.28248212 9 1.160409502258e+03 -7.363154247081e+03 2.714403447786e+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) PT195084.800S Thu Jan 13 16:18:47 2022 -2.49745859e+00 3.62116040e-02 3.03856237e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1165.2824821 1.521E-9 7.385E-6 -1.3404247,-1.5416191,2.8820438,-10.5986389,-5.0242322,8.3399676 C01 [X(C18H23N3O4)] -1.1923281 -1.7399727 3.3199881 -0.000002220 0.000022158 0.000013754 0.000008173 0.000011246 -0.000008230 -0.000004300 -0.000002151 0.000024096 0.000016331 -0.000009213 0.000002814 0.000013006 0.000001763 -0.000002493 0.000000980 -0.000012763 0.000005270 -0.000012817 -0.000004310 0.000010410 -0.000015494 -0.000022031 -0.000008817 0.000000783 0.000002137 -0.000012084 0.000004781 -0.000000967 -0.000003104 0.000015242 0.000009430 -0.000022449 -0.000010227 0.000016503 0.000001363 -0.000002922 -0.000002684 -0.000003266 0.000003781 -0.000007863 0.000006758 -0.000008944 -0.000024134 -0.000009408 -0.000000650 0.000003843 0.000005648 -0.000005043 0.000012249 -0.000006054 -0.000006394 -0.000000225 0.000001585 0.000003334 0.000008045 -0.000005211 0.000008360 0.000004339 -0.000006658 0.000009877 0.000000560 -0.000007843 -0.000008852 -0.000020451 0.000002744 0.000005678 -0.000009180 0.000004788 -0.000000226 0.000000752 0.000002001 0.000002440 -0.000002835 0.000000731 0.000002921 0.000002203 0.000009829 -0.000005185 0.000000705 -0.000000224 -0.000005518 -0.000000280 0.000004939 -0.000003806 0.000002790 0.000000719 -0.000000340 -0.000001856 -0.000003525 -0.000004151 -0.000000143 -0.000001920 -0.000005740 0.000002524 0.000001951 -0.000003011 0.000002696 0.000000099 -0.000005719 0.000005251 0.000004009 0.000001399 0.000006691 0.000003200 -0.000001528 -0.000001860 -0.000001257 -0.000000190 -0.000000678 -0.000000988 0.000001626 0.000001584 -0.000003162 -0.000002461 -0.000000685 0.000001118 0.000001672 0.000000462 0.000004006 0.000006370 -0.000000616 0.000001830 0.000003378 0.000002614 -0.000001081 -0.000004358 0.000000739 -0.000007164 0.000007331 0.000002185 -0.000005310 0.000004735 0.000000611 0.000008027 -0.000004263 0.000000219 -0.000001859 0.000000934 0.000000504 -0.000000770 0.000001229 0.000000122 0.000001192 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-BELVIS21 PAULAPLA Optimization pefurazoate CONF2264 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 CONF2264 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/CONF2264/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 1.3309 1.4643 1.3774 1.3729 1.2155 1.2243 1.4782 1.4841 1.3574 1.4321 1.3875 1.375 1.3118 1.3892 1.5332 1.5386 1.0905 1.5289 1.0921 1.0906 1.4874 1.0883 1.0876 1.0929 1.094 1.0927 1.3604 1.5181 1.0895 1.0909 1.5374 1.0915 1.0947 1.4352 1.0787 1.5017 1.0977 1.095 1.3628 1.0768 1.0783 1.3569 1.0786 1.0778 1.0782 1.3327 1.0896 1.0854 1.087 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 11 14 8 8 10 12 12 19 20 5 5 5 9 9 11 8 8 8 13 13 27 5 5 5 14 14 29 1 1 3 4 4 5 9 9 9 31 31 32 2 2 10 1 1 1 16 16 34 15 15 15 18 18 36 14 14 21 16 16 16 24 24 39 6 6 23 6 6 7 17 17 22 2 2 21 7 7 19 18 18 25 24 24 47 1 2 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 15 22 10 12 12 19 20 20 23 9 11 26 11 26 26 13 27 28 27 28 28 14 29 30 29 30 30 3 8 8 5 6 6 31 32 33 32 33 33 10 17 17 16 34 35 34 35 35 18 36 37 36 37 37 21 38 38 24 39 40 39 40 40 23 41 41 7 42 42 22 43 43 21 44 44 19 45 45 25 46 46 47 48 48 118.0061 106.9583 117.325 122.1552 116.4735 124.5556 127.9908 106.9907 105.6276 113.5635 109.1738 108.2315 115.6798 106.5913 102.7664 112.5267 110.5548 106.6188 111.1097 109.3297 106.4089 114.7739 107.2321 108.0714 110.6043 108.3293 107.5815 124.5576 112.5428 122.6893 125.3487 118.647 115.9314 110.0804 110.8191 112.2064 108.0134 107.7105 107.8591 117.7247 109.6361 132.6365 110.8797 103.7959 108.6939 111.6836 112.055 109.3797 111.2577 109.4861 108.9788 109.6992 109.9807 107.3517 106.815 125.6297 127.5517 111.6421 108.7755 109.8931 109.1576 110.0387 107.2189 105.4415 121.5815 132.9635 111.3968 122.0328 126.5444 106.3282 127.4057 126.2569 110.2601 115.9318 133.8081 110.5288 121.6517 127.8191 125.2174 115.5636 119.2116 121.598 121.4692 116.9327 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 0.1674 -174.6697 -82.1559 157.787 41.4406 179.2157 -0.2578 0.4789 -179.6115 -48.8848 81.8214 -167.0257 154.552 -74.7418 36.4111 -63.6891 173.0164 57.3027 94.214 -29.0805 -144.7942 150.7102 -32.4504 -6.0393 170.8 -42.1206 140.8168 129.0354 -48.0272 173.8609 -7.3177 1.1397 179.9611 -173.0837 5.1743 -0.6919 177.566 -0.0547 -178.2165 0.8112 -179.0009 -59.2461 65.6394 -179.098 173.3603 -61.7542 53.5085 59.8378 -175.2768 -60.0141 -155.175 29.8769 -25.6194 159.4325 90.0905 -84.8576 -176.5284 -57.1052 63.5327 58.8907 178.3139 -61.0482 -58.2594 61.1638 -178.1982 -74.9181 104.4079 46.5536 -134.1204 164.2317 -16.4423 -0.0433 179.3103 -179.4098 -0.0562 -176.5947 61.9842 -55.1602 -61.3596 177.2193 60.0748 61.7595 -59.6616 -176.8061 177.3425 56.8261 -60.272 -61.3609 178.1228 61.0246 56.4946 -64.0218 178.8801 0.3303 179.2713 -179.007 -0.066 118.8003 -60.1942 -120.9071 60.0984 -3.5016 177.5038 -1.2162 178.5813 -179.8441 -0.0466 -0.5002 179.6124 -179.457 0.6556 -179.3997 0.6161 -0.4389 179.5769 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00154 0.00236 0.00240 0.00288 0.00324 0.00398 0.00481 0.00512 0.00648 0.00691 0.00757 0.00989 0.01165 0.01230 0.01441 0.01646 0.01926 0.01960 0.02207 0.02284 0.02336 0.02935 0.02985 0.03131 0.03646 0.03781 0.03862 0.03869 0.04216 0.04320 0.04341 0.04398 0.04447 0.04503 0.04577 0.04662 0.04918 0.05166 0.05274 0.05474 0.05593 0.05975 0.06020 0.06075 0.06599 0.06917 0.07191 0.07401 0.07755 0.08944 0.09061 0.09506 0.09883 0.09917 0.10033 0.10303 0.10583 0.10677 0.11306 0.11377 0.11835 0.12182 0.12456 0.13230 0.13314 0.14378 0.14427 0.14649 0.14737 0.15871 0.16244 0.16990 0.17838 0.19045 0.19158 0.19857 0.20628 0.21127 0.21503 0.22248 0.22712 0.23237 0.23732 0.24114 0.24301 0.24510 0.27286 0.27521 0.27885 0.28149 0.28926 0.29254 0.30628 0.31076 0.31817 0.32206 0.32489 0.32573 0.32976 0.33106 0.33249 0.33381 0.33540 0.33769 0.33869 0.34006 0.34109 0.34219 0.34343 0.34525 0.34570 0.34960 0.35137 0.35397 0.35505 0.35843 0.37053 0.37140 0.37252 0.37415 0.37422 0.37529 0.37703 0.39767 0.40075 0.41934 0.42435 0.44928 0.45573 0.46100 0.46357 0.53882 0.54336 0.57393 0.61658 0.71159 0.76874 0.80627 Angle between quadratic step and forces= 75.44 degrees. 1 2 0.00067302 0.00000032 0.00000021 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 2.51502 2.76711 2.60284 2.59445 2.29694 2.31350 2.79342 2.80446 2.56506 2.70618 2.62197 2.59846 2.47897 2.62514 2.89737 2.90750 2.06067 2.88920 2.06380 2.06101 2.81076 2.05659 2.05526 2.06519 2.06732 2.06498 2.57075 2.86878 2.05886 2.06148 2.90522 2.06266 2.06874 2.71216 2.03853 2.83777 2.07431 2.06925 2.57533 2.03478 2.03768 2.56421 2.03833 2.03672 2.03757 2.51851 2.05901 2.05108 2.05418 2.05960 1.86677 2.04771 2.13201 2.03285 2.17391 2.23386 1.86734 1.84355 1.98206 1.90544 1.88900 2.01899 1.86037 1.79361 1.96396 1.92955 1.86085 1.93923 1.90816 1.85719 2.00318 1.87155 1.88620 1.93041 1.89070 1.87765 2.17394 1.96424 2.14133 2.18775 2.07078 2.02338 1.92126 1.93416 1.95837 1.88519 1.87990 1.88250 2.05468 1.91351 2.31494 1.93522 1.81158 1.89707 1.94925 1.95573 1.90904 1.94181 1.91089 1.90204 1.91461 1.91953 1.87364 1.86427 2.19265 2.22620 1.94852 1.89849 1.91800 1.90516 1.92054 1.87132 1.84030 2.12200 2.32065 1.94424 2.12987 2.20862 1.85578 2.22365 2.20360 1.92440 2.02339 2.33539 1.92909 2.12322 2.23086 2.18546 2.01697 2.08063 2.12229 2.12004 2.04086 0.00292 -3.04856 -1.43389 2.75390 0.72328 3.12790 -0.00450 0.00836 -3.13481 -0.85320 1.42805 -2.91515 2.69744 -1.30449 0.63549 -1.11158 3.01971 1.00012 1.64434 -0.50755 -2.52714 2.63039 -0.56637 -0.10541 2.98102 -0.73514 2.45772 2.25209 -0.83823 3.03445 -0.12772 0.01989 3.14091 -3.02088 0.09031 -0.01208 3.09911 -0.00095 -3.11046 0.01416 -3.12415 -1.03404 1.14562 -3.12585 3.02571 -1.07781 0.93390 1.04437 -3.05916 -1.04744 -2.70831 0.52145 -0.44714 2.78262 1.57238 -1.48104 -3.08100 -0.99667 1.10886 1.02784 3.11216 -1.06549 -1.01682 1.06751 -3.11015 -1.30757 1.82226 0.81251 -2.34084 2.86638 -0.28697 -0.00075 3.12955 -3.13129 -0.00098 -3.08216 1.08183 -0.96273 -1.07093 3.09306 1.04850 1.07791 -1.04129 -3.08585 3.09521 0.99180 -1.05195 -1.07095 3.10883 1.06508 0.98602 -1.11739 3.12205 0.00576 3.12887 -3.12426 -0.00115 2.07346 -1.05059 -2.11023 1.04891 -0.06112 3.09803 -0.02123 3.11683 -3.13887 -0.00081 -0.00873 3.13483 -3.13211 0.01144 -3.13112 0.01075 -0.00766 3.13421 -0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00008 0.00000 0.00005 -0.00003 -0.00002 0.00001 -0.00001 0.00002 -0.00003 0.00002 0.00000 -0.00004 0.00001 0.00000 -0.00006 0.00002 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00002 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00002 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00007 -0.00001 -0.00010 0.00002 -0.00003 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00004 0.00005 -0.00004 -0.00009 0.00006 0.00006 0.00003 0.00001 -0.00002 -0.00004 -0.00004 0.00002 0.00006 -0.00001 0.00004 -0.00007 -0.00006 -0.00002 -0.00002 0.00005 0.00001 -0.00001 0.00001 -0.00004 0.00003 0.00006 -0.00003 -0.00002 -0.00000 0.00005 0.00001 -0.00006 0.00010 -0.00008 -0.00007 -0.00002 0.00005 0.00002 -0.00008 0.00005 0.00001 0.00002 -0.00002 0.00002 -0.00000 -0.00002 0.00002 0.00009 -0.00002 0.00000 -0.00002 -0.00001 -0.00004 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00004 0.00001 0.00002 -0.00002 -0.00001 -0.00005 0.00006 -0.00001 -0.00002 0.00003 -0.00002 0.00003 -0.00001 -0.00001 0.00001 -0.00000 0.00006 -0.00009 0.00016 0.00018 0.00023 0.00015 -0.00001 -0.00001 0.00006 0.00012 0.00009 0.00020 0.00043 0.00040 0.00051 -0.00005 -0.00017 -0.00013 -0.00033 -0.00045 -0.00041 -0.00032 -0.00020 -0.00000 0.00012 0.00043 0.00032 0.00036 0.00025 0.00005 -0.00001 0.00011 0.00005 -0.00004 -0.00008 -0.00010 -0.00013 0.00005 0.00008 0.00003 -0.00003 -0.00000 0.00004 0.00001 -0.00001 0.00004 0.00001 -0.00000 0.00004 0.00001 0.00013 -0.00002 0.00012 -0.00003 0.00004 -0.00011 0.00020 0.00016 0.00022 0.00013 0.00009 0.00015 0.00022 0.00018 0.00024 0.00023 0.00043 0.00036 0.00056 0.00028 0.00048 0.00003 -0.00006 -0.00017 -0.00025 0.00028 0.00028 0.00022 0.00023 0.00023 0.00017 0.00027 0.00027 0.00021 0.00037 0.00036 0.00042 0.00040 0.00038 0.00045 0.00042 0.00040 0.00047 -0.00003 0.00012 0.00006 0.00021 0.00071 0.00060 0.00072 0.00062 0.00065 0.00055 -0.00008 -0.00002 -0.00001 0.00005 0.00002 -0.00006 -0.00013 -0.00020 -0.00009 -0.00012 0.00001 -0.00001 0.00001 0.00008 0.00000 0.00005 -0.00003 -0.00002 0.00001 -0.00001 0.00002 -0.00003 0.00002 0.00000 -0.00004 0.00001 0.00000 -0.00006 0.00002 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00002 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00002 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00007 -0.00001 -0.00010 0.00002 -0.00003 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00004 0.00005 -0.00004 -0.00009 0.00006 0.00006 0.00003 0.00001 -0.00002 -0.00004 -0.00004 0.00002 0.00006 -0.00001 0.00004 -0.00007 -0.00006 -0.00002 -0.00002 0.00005 0.00001 -0.00001 0.00001 -0.00004 0.00003 0.00006 -0.00003 -0.00002 -0.00000 0.00005 0.00001 -0.00006 0.00010 -0.00008 -0.00007 -0.00002 0.00005 0.00002 -0.00008 0.00005 0.00001 0.00002 -0.00002 0.00002 -0.00000 -0.00002 0.00002 0.00009 -0.00002 0.00000 -0.00002 -0.00001 -0.00004 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00004 0.00001 0.00002 -0.00002 -0.00001 -0.00005 0.00006 -0.00001 -0.00002 0.00003 -0.00002 0.00003 -0.00001 -0.00001 0.00001 -0.00000 0.00006 -0.00009 0.00016 0.00018 0.00023 0.00015 -0.00001 -0.00001 0.00006 0.00012 0.00009 0.00020 0.00043 0.00040 0.00051 -0.00005 -0.00017 -0.00013 -0.00033 -0.00045 -0.00041 -0.00032 -0.00020 -0.00000 0.00012 0.00043 0.00032 0.00036 0.00025 0.00005 -0.00001 0.00011 0.00005 -0.00004 -0.00008 -0.00010 -0.00013 0.00005 0.00008 0.00003 -0.00003 -0.00000 0.00004 0.00001 -0.00001 0.00004 0.00001 -0.00000 0.00004 0.00001 0.00013 -0.00002 0.00012 -0.00003 0.00004 -0.00011 0.00020 0.00016 0.00022 0.00013 0.00009 0.00015 0.00022 0.00018 0.00024 0.00023 0.00043 0.00036 0.00056 0.00028 0.00048 0.00003 -0.00006 -0.00017 -0.00025 0.00028 0.00028 0.00022 0.00023 0.00023 0.00017 0.00027 0.00027 0.00021 0.00037 0.00036 0.00042 0.00040 0.00038 0.00045 0.00042 0.00040 0.00047 -0.00003 0.00012 0.00006 0.00021 0.00071 0.00060 0.00072 0.00062 0.00065 0.00055 -0.00008 -0.00002 -0.00001 0.00005 0.00002 -0.00006 -0.00013 -0.00020 -0.00009 -0.00012 0.00001 -0.00001 2.51503 2.76719 2.60284 2.59451 2.29691 2.31348 2.79343 2.80446 2.56508 2.70615 2.62200 2.59847 2.47893 2.62516 2.89737 2.90745 2.06069 2.88920 2.06380 2.06101 2.81077 2.05659 2.05526 2.06519 2.06732 2.06498 2.57073 2.86876 2.05885 2.06148 2.90523 2.06266 2.06873 2.71217 2.03854 2.83776 2.07431 2.06926 2.57532 2.03478 2.03768 2.56420 2.03834 2.03672 2.03757 2.51851 2.05902 2.05107 2.05418 2.05952 1.86676 2.04761 2.13203 2.03282 2.17390 2.23387 1.86733 1.84355 1.98205 1.90548 1.88904 2.01895 1.86028 1.79367 1.96402 1.92958 1.86086 1.93921 1.90812 1.85714 2.00320 1.87161 1.88619 1.93045 1.89063 1.87760 2.17392 1.96422 2.14138 2.18775 2.07077 2.02340 1.92122 1.93419 1.95843 1.88516 1.87988 1.88249 2.05473 1.91352 2.31489 1.93531 1.81150 1.89699 1.94923 1.95578 1.90905 1.94173 1.91095 1.90205 1.91463 1.91951 1.87366 1.86427 2.19264 2.22622 1.94861 1.89847 1.91800 1.90514 1.92053 1.87128 1.84030 2.12201 2.32064 1.94425 2.12990 2.20858 1.85579 2.22366 2.20358 1.92439 2.02334 2.33545 1.92909 2.12320 2.23089 2.18544 2.01699 2.08063 2.12228 2.12005 2.04086 0.00298 -3.04865 -1.43374 2.75408 0.72351 3.12805 -0.00451 0.00835 -3.13476 -0.85308 1.42814 -2.91495 2.69787 -1.30409 0.63600 -1.11164 3.01953 0.99999 1.64401 -0.50800 -2.52755 2.63007 -0.56657 -0.10541 2.98114 -0.73471 2.45803 2.25246 -0.83798 3.03450 -0.12773 0.02000 3.14096 -3.02092 0.09023 -0.01218 3.09898 -0.00091 -3.11038 0.01418 -3.12419 -1.03404 1.14567 -3.12584 3.02570 -1.07778 0.93390 1.04436 -3.05912 -1.04743 -2.70818 0.52144 -0.44702 2.78259 1.57241 -1.48116 -3.08080 -0.99651 1.10907 1.02796 3.11225 -1.06535 -1.01660 1.06769 -3.10991 -1.30734 1.82270 0.81287 -2.34028 2.86666 -0.28649 -0.00073 3.12950 -3.13146 -0.00123 -3.08188 1.08211 -0.96251 -1.07069 3.09329 1.04867 1.07818 -1.04102 -3.08564 3.09558 0.99216 -1.05153 -1.07055 3.10921 1.06553 0.98643 -1.11699 3.12251 0.00574 3.12900 -3.12420 -0.00094 2.07416 -1.04998 -2.10950 1.04953 -0.06046 3.09857 -0.02131 3.11681 -3.13888 -0.00076 -0.00871 3.13477 -3.13224 0.01124 -3.13121 0.01063 -0.00765 3.13420 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000005 0.004326 0.000673 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.582153e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2323.1011428532 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 -0.0575407691 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 4.505299 0.000000 2.254749 3.132229 0.000000 5.351845 3.204827 3.606631 0.000000 3.605325 3.163861 2.775659 2.294357 0.000000 4.703654 4.739149 3.406538 2.287042 2.365011 0.000000 5.889756 6.927949 5.100807 4.398363 4.256177 2.219854 0.000000 2.389262 3.923759 2.421715 3.588766 1.478217 2.859960 4.259703 0.000000 2.778276 4.754109 3.712025 4.811005 2.519518 4.171823 5.241799 1.533221 0.000000 4.199025 2.452679 3.493497 2.749788 1.484057 3.714562 5.674026 2.530134 2.993766 0.000000 1.330892 3.575430 1.215488 4.030353 2.458927 3.519713 5.010450 1.538584 2.600481 3.225852 0.000000 4.434718 3.448890 2.992242 1.224251 1.357371 1.432051 3.603234 2.482609 3.758776 2.416789 3.142557 0.000000 4.251662 5.710902 4.953921 5.141644 3.035942 4.377628 5.079517 2.546457 1.528899 3.496895 3.945564 4.110247 0.000000 3.914220 1.377362 3.167612 3.440245 2.502937 4.601700 6.673022 3.120489 3.609646 1.487389 3.109396 3.301298 4.534217 0.000000 1.464290 5.035323 2.723617 6.255619 4.832404 5.710499 6.868181 3.761971 4.228890 5.338777 2.397000 5.481761 5.710336 4.741523 0.000000 2.456273 4.609632 3.239851 6.579068 5.304320 6.540809 8.003855 4.510094 4.882102 5.415535 3.139438 6.012192 6.410823 4.443470 1.518091 0.000000 3.802811 2.237652 3.686905 4.777262 3.559998 5.727077 7.690909 3.720548 3.826444 2.608461 3.447015 4.530812 4.928811 1.360382 4.440937 3.829084 0.000000 3.818963 5.770226 4.429467 7.830383 6.755756 7.791650 9.170909 5.972667 6.381893 6.878346 4.529947 7.342280 7.909605 5.814182 2.522001 1.537379 5.151567 0.000000 5.338867 5.379505 3.769327 2.917575 3.587361 1.387488 2.261591 3.950157 5.362629 4.871368 4.198910 2.495980 5.686173 5.532292 6.076344 6.952028 6.644186 8.016935 0.000000 5.126040 5.873977 4.360615 3.464903 3.023832 1.375048 1.311812 3.176702 4.142082 4.411450 4.154141 2.523029 3.968201 5.495424 6.260107 7.266958 6.527243 8.555321 2.220562 0.000000 4.372178 2.239728 3.959939 5.331767 4.566911 6.469094 8.515268 4.745597 5.079836 3.719746 4.075464 5.286199 6.284691 2.245013 4.569998 3.581669 1.435212 4.595778 7.165609 7.441371 0.000000 4.733609 1.372925 3.629986 4.520006 4.338249 5.919949 8.063161 4.799856 5.492028 3.607715 4.108057 4.719079 6.627374 2.210243 4.917306 4.103867 2.235195 5.036978 6.451118 7.056263 1.356924 0.000000 5.988233 6.663853 4.777201 4.129510 4.506120 2.188438 1.389166 4.627629 5.878215 5.895283 5.014145 3.572717 6.000981 6.683389 6.745974 7.812484 7.745106 8.847299 1.362803 2.152310 8.358432 7.732126 0.000000 4.968086 5.992757 5.404635 8.502284 7.545838 8.804137 10.369530 6.943012 7.270174 7.394955 5.567502 8.165214 8.786575 6.134460 3.856616 2.514258 5.284687 1.501684 9.077973 9.660614 4.427824 4.973756 10.023312 0.000000 5.998242 6.317595 6.022267 8.900962 8.255786 9.397345 11.045930 7.819566 8.300451 8.056249 6.407198 8.724658 9.808325 6.716351 4.875960 3.574443 5.966526 2.517840 9.544564 10.372953 4.870458 5.171382 10.557938 1.332736 0.000000 2.808772 4.801087 2.813655 3.845537 2.093524 2.419962 3.342114 1.090461 2.120067 3.424253 2.073124 2.634059 2.740441 4.138735 4.096104 5.114182 4.797051 6.481211 3.414530 2.411818 5.757861 5.715885 3.824803 7.596634 8.471199 0.000000 2.950885 4.357662 3.921555 5.059645 2.833135 4.878648 6.199890 2.172394 1.092116 2.751535 2.881015 4.179626 2.175540 3.080338 4.278952 4.594024 3.014128 6.110537 6.072932 5.039277 4.339302 4.944493 6.742273 6.805398 7.835289 3.038433 0.000000 2.451574 5.497882 3.964570 5.666010 3.419701 4.746840 5.527902 2.120557 1.090638 4.005643 2.756961 4.555109 2.151953 4.419281 3.817363 4.655727 4.430713 6.064752 5.798838 4.602906 5.566114 6.077640 6.174973 7.067068 8.188425 2.396502 1.747901 0.000000 5.219737 2.668697 4.217992 2.380281 2.084165 3.852126 5.844298 3.419114 3.954085 1.088299 4.148711 2.482909 4.182296 2.129793 6.314568 6.351115 3.354554 7.765099 4.950864 4.604199 4.290584 3.942180 6.011923 8.211599 8.760126 4.159815 3.767336 5.000751 0.000000 4.402971 3.328222 4.224388 3.710066 2.094435 4.375365 6.097906 2.752570 2.617033 1.087598 3.675523 3.238268 2.889378 2.100630 5.651267 5.737920 2.766362 7.246376 5.645230 4.796122 4.100620 4.301179 6.528438 7.741610 8.517171 3.658629 2.199912 3.668319 1.755655 0.000000 4.818014 6.483011 5.835837 6.175256 4.049464 5.466293 6.039655 3.488393 2.163145 4.290069 4.749643 5.179220 1.092852 5.213086 6.229547 6.869686 5.389501 8.342242 6.765215 4.989981 6.780363 7.293443 7.025896 9.165359 10.257944 3.716078 2.507826 2.476296 4.980302 3.493363 0.000000 4.542214 6.326120 5.159083 5.276221 3.356080 4.065943 4.308690 2.784593 2.173307 4.167557 4.201392 4.164028 1.093981 5.276134 5.975033 6.882423 5.790537 8.334288 5.291651 3.351925 7.083363 7.307943 5.373334 9.341881 10.357635 2.529944 3.083388 2.506440 4.769243 3.750926 1.769335 0.000000 4.871981 5.391855 5.168859 4.634282 2.774807 4.238640 5.154440 2.854718 2.189629 2.990823 4.324945 3.768025 1.092741 4.240298 6.326078 6.885836 4.817892 8.415225 5.615954 3.938806 6.196050 6.427927 6.037952 9.191007 10.127256 3.173129 2.552821 3.076911 3.452675 2.326525 1.764931 1.767513 0.000000 2.022875 6.060404 3.717183 7.190976 5.609982 6.432630 7.335076 4.374143 4.578635 6.159295 3.212511 6.326740 5.996251 5.647163 1.089501 2.171134 5.241622 2.797846 6.807573 6.803215 5.442315 5.923553 7.319107 4.174143 5.303372 4.585216 4.678281 3.925060 7.178246 6.338348 6.377184 6.203694 6.750486 0.000000 2.087617 5.170345 2.487911 6.072031 4.970714 5.420427 6.500147 4.011498 4.792245 5.653510 2.564403 5.356181 6.205792 5.110307 1.090890 2.176773 5.036141 2.807129 5.543767 6.049313 5.047229 5.117271 6.191428 4.210366 5.014207 4.160266 4.991993 4.449741 6.536341 6.127708 6.849403 6.332926 6.773305 1.779275 0.000000 2.718027 3.634544 2.726772 5.809949 4.798805 6.080741 7.760929 4.290850 4.870645 4.788817 2.920443 5.402086 6.365732 3.682089 2.145107 1.091512 3.196238 2.164769 6.476794 6.966528 2.752790 3.070378 7.477568 2.770694 3.530586 4.990619 4.533536 4.883280 5.627851 5.257956 6.931703 6.877360 6.677814 3.063480 2.506495 0.000000 2.658204 4.804262 3.863954 6.951212 5.440209 6.977221 8.451756 4.615027 4.648519 5.361380 3.487204 6.345675 6.148768 4.384742 2.141028 1.094732 3.505731 2.170751 7.565444 7.609926 3.422216 4.273637 8.413758 2.738429 3.946684 5.332441 4.176682 4.400902 6.346117 5.489066 6.455647 6.744068 6.640620 2.496832 3.065862 1.761412 0.000000 3.814035 3.276738 4.269854 5.489915 3.915050 6.188545 7.989821 3.826903 3.496895 3.004154 3.735183 5.077741 4.550086 2.173502 4.557763 4.014832 1.078746 5.369696 7.215657 6.799579 2.260696 3.282631 8.206729 5.522133 6.369131 4.902256 2.503576 4.010988 3.847751 2.762673 4.810114 5.503898 4.543160 5.176683 5.328487 3.652961 3.426364 0.000000 4.069048 6.693906 5.098204 8.607434 7.349423 8.344218 9.533095 6.391627 6.642212 7.554744 5.014893 8.005364 8.145772 6.591653 2.726078 2.157483 5.875262 1.097675 8.585843 8.972358 5.474721 6.028825 9.292937 2.131156 3.215552 6.813466 6.422798 6.154118 8.504263 7.820822 8.483615 8.524243 8.767465 2.551454 3.107902 3.061407 2.516140 5.928665 0.000000 4.139841 5.905337 4.325778 7.728369 6.905636 7.638622 8.963566 6.186582 6.821516 7.166429 4.665792 7.299456 8.333156 6.145287 2.769572 2.169837 5.688380 1.095002 7.675111 8.465931 5.065136 5.229234 8.491438 2.140321 2.646927 6.581490 6.674522 6.534920 7.986909 7.666830 8.872140 8.658122 8.813866 3.152131 2.609331 2.505970 3.074716 6.056644 1.765088 0.000000 5.527725 5.050832 3.635553 2.847468 3.940667 2.156241 3.322584 4.408497 5.907435 5.045756 4.353441 2.779241 6.407484 5.466953 6.071019 6.790724 6.578118 7.741631 1.076761 3.243585 6.891989 6.026800 2.239827 8.718973 9.047427 4.064461 6.487631 6.362268 5.069768 5.952061 7.492482 6.139106 6.298637 6.897705 5.442576 6.208708 7.495964 7.279461 8.402732 7.305448 0.000000 5.172500 6.027753 4.760481 3.843365 2.932247 2.150894 2.137314 3.033051 3.624185 4.185017 4.309604 2.838061 3.118710 5.420199 6.456678 7.429702 6.380758 8.807165 3.248694 1.078295 7.455073 7.225171 3.205777 9.874354 10.674978 2.371493 4.537156 4.145635 4.415585 4.331598 4.087191 2.444819 3.056745 6.931671 6.422590 7.181455 7.620778 6.504887 9.178319 8.847437 4.222726 0.000000 4.842327 3.279946 4.714456 6.393835 5.567505 7.458569 9.456247 5.590837 5.796115 4.742591 4.795565 6.323555 7.057573 3.291107 4.794445 3.548980 2.259219 4.294773 8.115355 8.407522 1.078640 2.176215 9.287984 3.813601 4.220102 6.591331 4.991816 6.148958 5.339771 5.017547 7.452423 7.883877 7.049950 5.557559 5.347468 2.878182 3.258457 2.747908 5.140524 4.882262 7.816201 8.412830 0.000000 5.468089 2.083438 4.124780 4.917368 5.128002 6.416880 8.561495 5.635403 6.461787 4.507741 4.823056 5.284035 7.604396 3.205241 5.449303 4.576986 3.305618 5.247533 6.751115 7.647418 2.242242 1.077787 8.069378 5.060633 4.980259 6.467339 5.977347 7.016888 4.705373 5.288386 8.315133 8.225580 7.392335 6.479234 5.487789 3.501614 4.904600 4.337554 6.309315 5.272709 6.168686 7.932631 2.742491 0.000000 6.756510 7.545636 5.537978 5.045901 5.553749 3.243443 2.159716 5.611097 6.863046 6.936678 5.857553 4.591567 7.006770 7.656685 7.370442 8.480472 8.699110 9.394135 2.195868 3.175791 9.230006 8.554481 1.078235 10.609011 11.087811 4.772805 7.743941 7.075861 7.040968 7.594069 8.008436 6.324629 7.087041 7.895391 6.705632 8.177079 9.156855 9.186263 9.808491 8.939965 2.758530 4.192518 10.130073 8.806702 0.000000 5.173735 6.218659 5.889293 8.878076 7.739824 9.225956 10.813935 7.114639 7.222121 7.449348 5.870096 8.505788 8.703580 6.179870 4.234768 2.838591 5.143240 2.203256 9.641723 10.018894 4.370920 5.177443 10.586707 1.089583 2.093025 7.847265 6.636435 7.008786 8.296763 7.656218 8.965121 9.346931 9.113131 4.441431 4.812830 3.183825 2.619283 5.203073 2.542379 3.090864 9.357507 10.120437 3.603518 5.405037 11.241046 0.000000 6.880089 6.784241 6.890815 9.561601 8.964166 10.231264 11.964146 8.613394 9.024659 8.613715 7.262957 9.461552 10.509023 7.205386 5.840456 4.453478 6.369893 3.505222 10.421697 11.236440 5.171215 5.527148 11.484556 2.114255 1.085382 9.334217 8.463057 8.962696 9.267639 9.039956 10.915641 11.128436 10.774699 6.259446 6.047925 4.345163 4.652656 6.752817 4.124498 3.729341 9.899743 11.503217 4.370210 5.273704 12.041487 2.433340 0.000000 6.173716 6.409122 5.909854 8.763642 8.329738 9.219257 10.820006 7.936774 8.596031 8.257693 6.464188 8.638826 10.100918 6.967635 4.988869 3.884657 6.406275 2.782410 9.210627 10.244552 5.299813 5.340386 10.210892 2.114331 1.087028 8.498777 8.239257 8.498138 8.910399 8.830927 10.642335 10.565827 10.407378 5.482292 4.887198 3.741607 4.501553 6.927998 3.532384 2.456519 8.632763 10.651849 4.815130 4.997829 10.656883 3.072766 1.851618 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3442284 0.1390698 0.1302616 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= 1.20D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 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= 706 705 705 705 706 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.28248212477 -1165.28248212 1 1.160409501271e+03 -7.363154244942e+03 2.714403446635e+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. 14893 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= 780000000 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= 5.48D-14 1.00D-09 XBig12= 2.34D+02 4.42D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 5.48D-14 1.00D-09 XBig12= 5.06D+01 8.71D-01. 144 vectors produced by pass 2 Test12= 5.48D-14 1.00D-09 XBig12= 4.56D-01 5.52D-02. 144 vectors produced by pass 3 Test12= 5.48D-14 1.00D-09 XBig12= 1.86D-03 3.93D-03. 144 vectors produced by pass 4 Test12= 5.48D-14 1.00D-09 XBig12= 3.81D-06 1.45D-04. 127 vectors produced by pass 5 Test12= 5.48D-14 1.00D-09 XBig12= 7.52D-09 5.71D-06. 40 vectors produced by pass 6 Test12= 5.48D-14 1.00D-09 XBig12= 1.09D-11 3.03D-07. 3 vectors produced by pass 7 Test12= 5.48D-14 1.00D-09 XBig12= 1.36D-14 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 890 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 342.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 359.760 -25.652 302.261 12.628 1.618 365.009 352.655 -25.146 305.360 12.021 -0.999 391.223 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT166743.300S Thu Jan 13 19:12:36 2022 -2.49745823e+00 3.62114987e-02 3.03856235e+00 3.59759620e+02 -2.56521439e+01 3.02260615e+02 1.26275781e+01 1.61758370e+00 3.65009394e+02 -7.0124 -4.8099 -0.0006 -0.0004 0.0002 5.9223 15.6795 23.9869 28.8885 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 13-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/CONF2264/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 CONF2264 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 2323.1011428532 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 -0.0575407691 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.505299 0.000000 2.254749 3.132229 0.000000 5.351845 3.204827 3.606631 0.000000 3.605325 3.163861 2.775659 2.294357 0.000000 4.703654 4.739149 3.406538 2.287042 2.365011 0.000000 5.889756 6.927949 5.100807 4.398363 4.256177 2.219854 0.000000 2.389262 3.923759 2.421715 3.588766 1.478217 2.859960 4.259703 0.000000 2.778276 4.754109 3.712025 4.811005 2.519518 4.171823 5.241799 1.533221 0.000000 4.199025 2.452679 3.493497 2.749788 1.484057 3.714562 5.674026 2.530134 2.993766 0.000000 1.330892 3.575430 1.215488 4.030353 2.458927 3.519713 5.010450 1.538584 2.600481 3.225852 0.000000 4.434718 3.448890 2.992242 1.224251 1.357371 1.432051 3.603234 2.482609 3.758776 2.416789 3.142557 0.000000 4.251662 5.710902 4.953921 5.141644 3.035942 4.377628 5.079517 2.546457 1.528899 3.496895 3.945564 4.110247 0.000000 3.914220 1.377362 3.167612 3.440245 2.502937 4.601700 6.673022 3.120489 3.609646 1.487389 3.109396 3.301298 4.534217 0.000000 1.464290 5.035323 2.723617 6.255619 4.832404 5.710499 6.868181 3.761971 4.228890 5.338777 2.397000 5.481761 5.710336 4.741523 0.000000 2.456273 4.609632 3.239851 6.579068 5.304320 6.540809 8.003855 4.510094 4.882102 5.415535 3.139438 6.012192 6.410823 4.443470 1.518091 0.000000 3.802811 2.237652 3.686905 4.777262 3.559998 5.727077 7.690909 3.720548 3.826444 2.608461 3.447015 4.530812 4.928811 1.360382 4.440937 3.829084 0.000000 3.818963 5.770226 4.429467 7.830383 6.755756 7.791650 9.170909 5.972667 6.381893 6.878346 4.529947 7.342280 7.909605 5.814182 2.522001 1.537379 5.151567 0.000000 5.338867 5.379505 3.769327 2.917575 3.587361 1.387488 2.261591 3.950157 5.362629 4.871368 4.198910 2.495980 5.686173 5.532292 6.076344 6.952028 6.644186 8.016935 0.000000 5.126040 5.873977 4.360615 3.464903 3.023832 1.375048 1.311812 3.176702 4.142082 4.411450 4.154141 2.523029 3.968201 5.495424 6.260107 7.266958 6.527243 8.555321 2.220562 0.000000 4.372178 2.239728 3.959939 5.331767 4.566911 6.469094 8.515268 4.745597 5.079836 3.719746 4.075464 5.286199 6.284691 2.245013 4.569998 3.581669 1.435212 4.595778 7.165609 7.441371 0.000000 4.733609 1.372925 3.629986 4.520006 4.338249 5.919949 8.063161 4.799856 5.492028 3.607715 4.108057 4.719079 6.627374 2.210243 4.917306 4.103867 2.235195 5.036978 6.451118 7.056263 1.356924 0.000000 5.988233 6.663853 4.777201 4.129510 4.506120 2.188438 1.389166 4.627629 5.878215 5.895283 5.014145 3.572717 6.000981 6.683389 6.745974 7.812484 7.745106 8.847299 1.362803 2.152310 8.358432 7.732126 0.000000 4.968086 5.992757 5.404635 8.502284 7.545838 8.804137 10.369530 6.943012 7.270174 7.394955 5.567502 8.165214 8.786575 6.134460 3.856616 2.514258 5.284687 1.501684 9.077973 9.660614 4.427824 4.973756 10.023312 0.000000 5.998242 6.317595 6.022267 8.900962 8.255786 9.397345 11.045930 7.819566 8.300451 8.056249 6.407198 8.724658 9.808325 6.716351 4.875960 3.574443 5.966526 2.517840 9.544564 10.372953 4.870458 5.171382 10.557938 1.332736 0.000000 2.808772 4.801087 2.813655 3.845537 2.093524 2.419962 3.342114 1.090461 2.120067 3.424253 2.073124 2.634059 2.740441 4.138735 4.096104 5.114182 4.797051 6.481211 3.414530 2.411818 5.757861 5.715885 3.824803 7.596634 8.471199 0.000000 2.950885 4.357662 3.921555 5.059645 2.833135 4.878648 6.199890 2.172394 1.092116 2.751535 2.881015 4.179626 2.175540 3.080338 4.278952 4.594024 3.014128 6.110537 6.072932 5.039277 4.339302 4.944493 6.742273 6.805398 7.835289 3.038433 0.000000 2.451574 5.497882 3.964570 5.666010 3.419701 4.746840 5.527902 2.120557 1.090638 4.005643 2.756961 4.555109 2.151953 4.419281 3.817363 4.655727 4.430713 6.064752 5.798838 4.602906 5.566114 6.077640 6.174973 7.067068 8.188425 2.396502 1.747901 0.000000 5.219737 2.668697 4.217992 2.380281 2.084165 3.852126 5.844298 3.419114 3.954085 1.088299 4.148711 2.482909 4.182296 2.129793 6.314568 6.351115 3.354554 7.765099 4.950864 4.604199 4.290584 3.942180 6.011923 8.211599 8.760126 4.159815 3.767336 5.000751 0.000000 4.402971 3.328222 4.224388 3.710066 2.094435 4.375365 6.097906 2.752570 2.617033 1.087598 3.675523 3.238268 2.889378 2.100630 5.651267 5.737920 2.766362 7.246376 5.645230 4.796122 4.100620 4.301179 6.528438 7.741610 8.517171 3.658629 2.199912 3.668319 1.755655 0.000000 4.818014 6.483011 5.835837 6.175256 4.049464 5.466293 6.039655 3.488393 2.163145 4.290069 4.749643 5.179220 1.092852 5.213086 6.229547 6.869686 5.389501 8.342242 6.765215 4.989981 6.780363 7.293443 7.025896 9.165359 10.257944 3.716078 2.507826 2.476296 4.980302 3.493363 0.000000 4.542214 6.326120 5.159083 5.276221 3.356080 4.065943 4.308690 2.784593 2.173307 4.167557 4.201392 4.164028 1.093981 5.276134 5.975033 6.882423 5.790537 8.334288 5.291651 3.351925 7.083363 7.307943 5.373334 9.341881 10.357635 2.529944 3.083388 2.506440 4.769243 3.750926 1.769335 0.000000 4.871981 5.391855 5.168859 4.634282 2.774807 4.238640 5.154440 2.854718 2.189629 2.990823 4.324945 3.768025 1.092741 4.240298 6.326078 6.885836 4.817892 8.415225 5.615954 3.938806 6.196050 6.427927 6.037952 9.191007 10.127256 3.173129 2.552821 3.076911 3.452675 2.326525 1.764931 1.767513 0.000000 2.022875 6.060404 3.717183 7.190976 5.609982 6.432630 7.335076 4.374143 4.578635 6.159295 3.212511 6.326740 5.996251 5.647163 1.089501 2.171134 5.241622 2.797846 6.807573 6.803215 5.442315 5.923553 7.319107 4.174143 5.303372 4.585216 4.678281 3.925060 7.178246 6.338348 6.377184 6.203694 6.750486 0.000000 2.087617 5.170345 2.487911 6.072031 4.970714 5.420427 6.500147 4.011498 4.792245 5.653510 2.564403 5.356181 6.205792 5.110307 1.090890 2.176773 5.036141 2.807129 5.543767 6.049313 5.047229 5.117271 6.191428 4.210366 5.014207 4.160266 4.991993 4.449741 6.536341 6.127708 6.849403 6.332926 6.773305 1.779275 0.000000 2.718027 3.634544 2.726772 5.809949 4.798805 6.080741 7.760929 4.290850 4.870645 4.788817 2.920443 5.402086 6.365732 3.682089 2.145107 1.091512 3.196238 2.164769 6.476794 6.966528 2.752790 3.070378 7.477568 2.770694 3.530586 4.990619 4.533536 4.883280 5.627851 5.257956 6.931703 6.877360 6.677814 3.063480 2.506495 0.000000 2.658204 4.804262 3.863954 6.951212 5.440209 6.977221 8.451756 4.615027 4.648519 5.361380 3.487204 6.345675 6.148768 4.384742 2.141028 1.094732 3.505731 2.170751 7.565444 7.609926 3.422216 4.273637 8.413758 2.738429 3.946684 5.332441 4.176682 4.400902 6.346117 5.489066 6.455647 6.744068 6.640620 2.496832 3.065862 1.761412 0.000000 3.814035 3.276738 4.269854 5.489915 3.915050 6.188545 7.989821 3.826903 3.496895 3.004154 3.735183 5.077741 4.550086 2.173502 4.557763 4.014832 1.078746 5.369696 7.215657 6.799579 2.260696 3.282631 8.206729 5.522133 6.369131 4.902256 2.503576 4.010988 3.847751 2.762673 4.810114 5.503898 4.543160 5.176683 5.328487 3.652961 3.426364 0.000000 4.069048 6.693906 5.098204 8.607434 7.349423 8.344218 9.533095 6.391627 6.642212 7.554744 5.014893 8.005364 8.145772 6.591653 2.726078 2.157483 5.875262 1.097675 8.585843 8.972358 5.474721 6.028825 9.292937 2.131156 3.215552 6.813466 6.422798 6.154118 8.504263 7.820822 8.483615 8.524243 8.767465 2.551454 3.107902 3.061407 2.516140 5.928665 0.000000 4.139841 5.905337 4.325778 7.728369 6.905636 7.638622 8.963566 6.186582 6.821516 7.166429 4.665792 7.299456 8.333156 6.145287 2.769572 2.169837 5.688380 1.095002 7.675111 8.465931 5.065136 5.229234 8.491438 2.140321 2.646927 6.581490 6.674522 6.534920 7.986909 7.666830 8.872140 8.658122 8.813866 3.152131 2.609331 2.505970 3.074716 6.056644 1.765088 0.000000 5.527725 5.050832 3.635553 2.847468 3.940667 2.156241 3.322584 4.408497 5.907435 5.045756 4.353441 2.779241 6.407484 5.466953 6.071019 6.790724 6.578118 7.741631 1.076761 3.243585 6.891989 6.026800 2.239827 8.718973 9.047427 4.064461 6.487631 6.362268 5.069768 5.952061 7.492482 6.139106 6.298637 6.897705 5.442576 6.208708 7.495964 7.279461 8.402732 7.305448 0.000000 5.172500 6.027753 4.760481 3.843365 2.932247 2.150894 2.137314 3.033051 3.624185 4.185017 4.309604 2.838061 3.118710 5.420199 6.456678 7.429702 6.380758 8.807165 3.248694 1.078295 7.455073 7.225171 3.205777 9.874354 10.674978 2.371493 4.537156 4.145635 4.415585 4.331598 4.087191 2.444819 3.056745 6.931671 6.422590 7.181455 7.620778 6.504887 9.178319 8.847437 4.222726 0.000000 4.842327 3.279946 4.714456 6.393835 5.567505 7.458569 9.456247 5.590837 5.796115 4.742591 4.795565 6.323555 7.057573 3.291107 4.794445 3.548980 2.259219 4.294773 8.115355 8.407522 1.078640 2.176215 9.287984 3.813601 4.220102 6.591331 4.991816 6.148958 5.339771 5.017547 7.452423 7.883877 7.049950 5.557559 5.347468 2.878182 3.258457 2.747908 5.140524 4.882262 7.816201 8.412830 0.000000 5.468089 2.083438 4.124780 4.917368 5.128002 6.416880 8.561495 5.635403 6.461787 4.507741 4.823056 5.284035 7.604396 3.205241 5.449303 4.576986 3.305618 5.247533 6.751115 7.647418 2.242242 1.077787 8.069378 5.060633 4.980259 6.467339 5.977347 7.016888 4.705373 5.288386 8.315133 8.225580 7.392335 6.479234 5.487789 3.501614 4.904600 4.337554 6.309315 5.272709 6.168686 7.932631 2.742491 0.000000 6.756510 7.545636 5.537978 5.045901 5.553749 3.243443 2.159716 5.611097 6.863046 6.936678 5.857553 4.591567 7.006770 7.656685 7.370442 8.480472 8.699110 9.394135 2.195868 3.175791 9.230006 8.554481 1.078235 10.609011 11.087811 4.772805 7.743941 7.075861 7.040968 7.594069 8.008436 6.324629 7.087041 7.895391 6.705632 8.177079 9.156855 9.186263 9.808491 8.939965 2.758530 4.192518 10.130073 8.806702 0.000000 5.173735 6.218659 5.889293 8.878076 7.739824 9.225956 10.813935 7.114639 7.222121 7.449348 5.870096 8.505788 8.703580 6.179870 4.234768 2.838591 5.143240 2.203256 9.641723 10.018894 4.370920 5.177443 10.586707 1.089583 2.093025 7.847265 6.636435 7.008786 8.296763 7.656218 8.965121 9.346931 9.113131 4.441431 4.812830 3.183825 2.619283 5.203073 2.542379 3.090864 9.357507 10.120437 3.603518 5.405037 11.241046 0.000000 6.880089 6.784241 6.890815 9.561601 8.964166 10.231264 11.964146 8.613394 9.024659 8.613715 7.262957 9.461552 10.509023 7.205386 5.840456 4.453478 6.369893 3.505222 10.421697 11.236440 5.171215 5.527148 11.484556 2.114255 1.085382 9.334217 8.463057 8.962696 9.267639 9.039956 10.915641 11.128436 10.774699 6.259446 6.047925 4.345163 4.652656 6.752817 4.124498 3.729341 9.899743 11.503217 4.370210 5.273704 12.041487 2.433340 0.000000 6.173716 6.409122 5.909854 8.763642 8.329738 9.219257 10.820006 7.936774 8.596031 8.257693 6.464188 8.638826 10.100918 6.967635 4.988869 3.884657 6.406275 2.782410 9.210627 10.244552 5.299813 5.340386 10.210892 2.114331 1.087028 8.498777 8.239257 8.498138 8.910399 8.830927 10.642335 10.565827 10.407378 5.482292 4.887198 3.741607 4.501553 6.927998 3.532384 2.456519 8.632763 10.651849 4.815130 4.997829 10.656883 3.072766 1.851618 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3442284 0.1390698 0.1302616 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= 1.20D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 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= 706 705 705 705 706 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.28248212466 -1165.28248212 1 1.160409502645e+03 -7.363154245408e+03 2.714403445728e+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. PT1202.700S Thu Jan 13 19:13:54 2022 GINC-BELVIS21 PAULAPLA 13-Jan-2022 0 Wavefunction pefurazoate CONF2264 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.2824821 RMSD=2.567e-09 Dipole=-1.1923283,-1.7399729,3.3199882 Quadrupole=-1.340426,-1.5416191,2.882045,-10.5986409,-5.0242325,8.3399682 PG=C01 [X(C18H23N3O4)] 0 0.8155852144 -1.036730099 1.7211542396 0 -2.1589878797 -0.2614909239 -1.5725728012 0 0.7577497406 -0.6522675358 -0.4998227281 0 -0.3258664274 2.2515243052 -2.3441527824 0 -0.3452953386 1.860539784 -0.0834383216 0 1.621688813 2.5701759693 -1.1882756918 0 3.470116939 3.6656267165 -0.6305532309 0 0.4032638164 1.2069559988 1.0109160786 0 -0.1949844522 1.4607222521 2.3996088314 0 -1.8175685434 1.6754039353 -0.1071360556 0 0.6433591992 -0.2687861952 0.6479001939 0 0.2415110859 2.195179249 -1.2607791238 0 -0.2529157191 2.9478968637 2.7495930903 0 -2.2660608014 0.2713959544 -0.306992807 0 1.1711911027 -2.4416248529 1.5114839008 0 -0.0636256515 -3.2741687217 1.217038698 0 -2.7795299393 -0.6612944248 0.5398120961 0 0.2887124184 -4.7642271307 1.0787736664 0 2.5832221586 2.2176275792 -2.1243778258 0 2.2140092195 3.4539344219 -0.3171358936 0 -3.0088183395 -1.8460349279 -0.2371368228 0 -2.612241483 -1.5555103406 -1.5018756139 0 3.7117921132 2.8861584854 -1.7547436306 0 -0.9352503115 -5.6039345038 0.8510398177 0 -1.1634514713 -6.3533496053 -0.2271463942 0 1.412948563 1.6185227012 1.026898934 0 -1.180918225 0.998395486 2.4827056152 0 0.4478078715 0.946290823 3.1149193081 0 -2.2107812769 2.3184841801 -0.8921374734 0 -2.2175658508 2.030727987 0.8397620852 0 -0.6270847211 3.0794141242 3.7679378066 0 0.7419250222 3.3995232014 2.69374599 0 -0.9118394664 3.5046641437 2.0788378928 0 1.6393066761 -2.7341141025 2.450807788 0 1.905944283 -2.5000458541 0.7072663647 0 -0.5308040178 -2.9196039206 0.2964808474 0 -0.7882517666 -3.1345932248 2.0256630189 0 -2.9612581958 -0.5208736612 1.5938277299 0 0.7872788725 -5.0962084653 1.9986164488 0 0.9983041854 -4.9045805072 0.2566972506 0 2.3667883684 1.5286261531 -2.9230315322 0 1.6672993532 3.9144367882 0.4901839818 0 -3.399878559 -2.7902752363 0.1077498501 0 -2.5854063252 -2.1152643557 -2.4225172591 0 4.6824388878 2.8543115277 -2.2231668014 0 -1.6856577782 -5.5649464478 1.6400639733 0 -2.075706221 -6.9314203351 -0.3352215284 0 -0.4432652667 -6.413611159 -1.0391375134 Gaussian 16 13-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/CONF2264/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 CONF2264 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 2323.1011428532 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 -0.0575407691 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.505299 0.000000 2.254749 3.132229 0.000000 5.351845 3.204827 3.606631 0.000000 3.605325 3.163861 2.775659 2.294357 0.000000 4.703654 4.739149 3.406538 2.287042 2.365011 0.000000 5.889756 6.927949 5.100807 4.398363 4.256177 2.219854 0.000000 2.389262 3.923759 2.421715 3.588766 1.478217 2.859960 4.259703 0.000000 2.778276 4.754109 3.712025 4.811005 2.519518 4.171823 5.241799 1.533221 0.000000 4.199025 2.452679 3.493497 2.749788 1.484057 3.714562 5.674026 2.530134 2.993766 0.000000 1.330892 3.575430 1.215488 4.030353 2.458927 3.519713 5.010450 1.538584 2.600481 3.225852 0.000000 4.434718 3.448890 2.992242 1.224251 1.357371 1.432051 3.603234 2.482609 3.758776 2.416789 3.142557 0.000000 4.251662 5.710902 4.953921 5.141644 3.035942 4.377628 5.079517 2.546457 1.528899 3.496895 3.945564 4.110247 0.000000 3.914220 1.377362 3.167612 3.440245 2.502937 4.601700 6.673022 3.120489 3.609646 1.487389 3.109396 3.301298 4.534217 0.000000 1.464290 5.035323 2.723617 6.255619 4.832404 5.710499 6.868181 3.761971 4.228890 5.338777 2.397000 5.481761 5.710336 4.741523 0.000000 2.456273 4.609632 3.239851 6.579068 5.304320 6.540809 8.003855 4.510094 4.882102 5.415535 3.139438 6.012192 6.410823 4.443470 1.518091 0.000000 3.802811 2.237652 3.686905 4.777262 3.559998 5.727077 7.690909 3.720548 3.826444 2.608461 3.447015 4.530812 4.928811 1.360382 4.440937 3.829084 0.000000 3.818963 5.770226 4.429467 7.830383 6.755756 7.791650 9.170909 5.972667 6.381893 6.878346 4.529947 7.342280 7.909605 5.814182 2.522001 1.537379 5.151567 0.000000 5.338867 5.379505 3.769327 2.917575 3.587361 1.387488 2.261591 3.950157 5.362629 4.871368 4.198910 2.495980 5.686173 5.532292 6.076344 6.952028 6.644186 8.016935 0.000000 5.126040 5.873977 4.360615 3.464903 3.023832 1.375048 1.311812 3.176702 4.142082 4.411450 4.154141 2.523029 3.968201 5.495424 6.260107 7.266958 6.527243 8.555321 2.220562 0.000000 4.372178 2.239728 3.959939 5.331767 4.566911 6.469094 8.515268 4.745597 5.079836 3.719746 4.075464 5.286199 6.284691 2.245013 4.569998 3.581669 1.435212 4.595778 7.165609 7.441371 0.000000 4.733609 1.372925 3.629986 4.520006 4.338249 5.919949 8.063161 4.799856 5.492028 3.607715 4.108057 4.719079 6.627374 2.210243 4.917306 4.103867 2.235195 5.036978 6.451118 7.056263 1.356924 0.000000 5.988233 6.663853 4.777201 4.129510 4.506120 2.188438 1.389166 4.627629 5.878215 5.895283 5.014145 3.572717 6.000981 6.683389 6.745974 7.812484 7.745106 8.847299 1.362803 2.152310 8.358432 7.732126 0.000000 4.968086 5.992757 5.404635 8.502284 7.545838 8.804137 10.369530 6.943012 7.270174 7.394955 5.567502 8.165214 8.786575 6.134460 3.856616 2.514258 5.284687 1.501684 9.077973 9.660614 4.427824 4.973756 10.023312 0.000000 5.998242 6.317595 6.022267 8.900962 8.255786 9.397345 11.045930 7.819566 8.300451 8.056249 6.407198 8.724658 9.808325 6.716351 4.875960 3.574443 5.966526 2.517840 9.544564 10.372953 4.870458 5.171382 10.557938 1.332736 0.000000 2.808772 4.801087 2.813655 3.845537 2.093524 2.419962 3.342114 1.090461 2.120067 3.424253 2.073124 2.634059 2.740441 4.138735 4.096104 5.114182 4.797051 6.481211 3.414530 2.411818 5.757861 5.715885 3.824803 7.596634 8.471199 0.000000 2.950885 4.357662 3.921555 5.059645 2.833135 4.878648 6.199890 2.172394 1.092116 2.751535 2.881015 4.179626 2.175540 3.080338 4.278952 4.594024 3.014128 6.110537 6.072932 5.039277 4.339302 4.944493 6.742273 6.805398 7.835289 3.038433 0.000000 2.451574 5.497882 3.964570 5.666010 3.419701 4.746840 5.527902 2.120557 1.090638 4.005643 2.756961 4.555109 2.151953 4.419281 3.817363 4.655727 4.430713 6.064752 5.798838 4.602906 5.566114 6.077640 6.174973 7.067068 8.188425 2.396502 1.747901 0.000000 5.219737 2.668697 4.217992 2.380281 2.084165 3.852126 5.844298 3.419114 3.954085 1.088299 4.148711 2.482909 4.182296 2.129793 6.314568 6.351115 3.354554 7.765099 4.950864 4.604199 4.290584 3.942180 6.011923 8.211599 8.760126 4.159815 3.767336 5.000751 0.000000 4.402971 3.328222 4.224388 3.710066 2.094435 4.375365 6.097906 2.752570 2.617033 1.087598 3.675523 3.238268 2.889378 2.100630 5.651267 5.737920 2.766362 7.246376 5.645230 4.796122 4.100620 4.301179 6.528438 7.741610 8.517171 3.658629 2.199912 3.668319 1.755655 0.000000 4.818014 6.483011 5.835837 6.175256 4.049464 5.466293 6.039655 3.488393 2.163145 4.290069 4.749643 5.179220 1.092852 5.213086 6.229547 6.869686 5.389501 8.342242 6.765215 4.989981 6.780363 7.293443 7.025896 9.165359 10.257944 3.716078 2.507826 2.476296 4.980302 3.493363 0.000000 4.542214 6.326120 5.159083 5.276221 3.356080 4.065943 4.308690 2.784593 2.173307 4.167557 4.201392 4.164028 1.093981 5.276134 5.975033 6.882423 5.790537 8.334288 5.291651 3.351925 7.083363 7.307943 5.373334 9.341881 10.357635 2.529944 3.083388 2.506440 4.769243 3.750926 1.769335 0.000000 4.871981 5.391855 5.168859 4.634282 2.774807 4.238640 5.154440 2.854718 2.189629 2.990823 4.324945 3.768025 1.092741 4.240298 6.326078 6.885836 4.817892 8.415225 5.615954 3.938806 6.196050 6.427927 6.037952 9.191007 10.127256 3.173129 2.552821 3.076911 3.452675 2.326525 1.764931 1.767513 0.000000 2.022875 6.060404 3.717183 7.190976 5.609982 6.432630 7.335076 4.374143 4.578635 6.159295 3.212511 6.326740 5.996251 5.647163 1.089501 2.171134 5.241622 2.797846 6.807573 6.803215 5.442315 5.923553 7.319107 4.174143 5.303372 4.585216 4.678281 3.925060 7.178246 6.338348 6.377184 6.203694 6.750486 0.000000 2.087617 5.170345 2.487911 6.072031 4.970714 5.420427 6.500147 4.011498 4.792245 5.653510 2.564403 5.356181 6.205792 5.110307 1.090890 2.176773 5.036141 2.807129 5.543767 6.049313 5.047229 5.117271 6.191428 4.210366 5.014207 4.160266 4.991993 4.449741 6.536341 6.127708 6.849403 6.332926 6.773305 1.779275 0.000000 2.718027 3.634544 2.726772 5.809949 4.798805 6.080741 7.760929 4.290850 4.870645 4.788817 2.920443 5.402086 6.365732 3.682089 2.145107 1.091512 3.196238 2.164769 6.476794 6.966528 2.752790 3.070378 7.477568 2.770694 3.530586 4.990619 4.533536 4.883280 5.627851 5.257956 6.931703 6.877360 6.677814 3.063480 2.506495 0.000000 2.658204 4.804262 3.863954 6.951212 5.440209 6.977221 8.451756 4.615027 4.648519 5.361380 3.487204 6.345675 6.148768 4.384742 2.141028 1.094732 3.505731 2.170751 7.565444 7.609926 3.422216 4.273637 8.413758 2.738429 3.946684 5.332441 4.176682 4.400902 6.346117 5.489066 6.455647 6.744068 6.640620 2.496832 3.065862 1.761412 0.000000 3.814035 3.276738 4.269854 5.489915 3.915050 6.188545 7.989821 3.826903 3.496895 3.004154 3.735183 5.077741 4.550086 2.173502 4.557763 4.014832 1.078746 5.369696 7.215657 6.799579 2.260696 3.282631 8.206729 5.522133 6.369131 4.902256 2.503576 4.010988 3.847751 2.762673 4.810114 5.503898 4.543160 5.176683 5.328487 3.652961 3.426364 0.000000 4.069048 6.693906 5.098204 8.607434 7.349423 8.344218 9.533095 6.391627 6.642212 7.554744 5.014893 8.005364 8.145772 6.591653 2.726078 2.157483 5.875262 1.097675 8.585843 8.972358 5.474721 6.028825 9.292937 2.131156 3.215552 6.813466 6.422798 6.154118 8.504263 7.820822 8.483615 8.524243 8.767465 2.551454 3.107902 3.061407 2.516140 5.928665 0.000000 4.139841 5.905337 4.325778 7.728369 6.905636 7.638622 8.963566 6.186582 6.821516 7.166429 4.665792 7.299456 8.333156 6.145287 2.769572 2.169837 5.688380 1.095002 7.675111 8.465931 5.065136 5.229234 8.491438 2.140321 2.646927 6.581490 6.674522 6.534920 7.986909 7.666830 8.872140 8.658122 8.813866 3.152131 2.609331 2.505970 3.074716 6.056644 1.765088 0.000000 5.527725 5.050832 3.635553 2.847468 3.940667 2.156241 3.322584 4.408497 5.907435 5.045756 4.353441 2.779241 6.407484 5.466953 6.071019 6.790724 6.578118 7.741631 1.076761 3.243585 6.891989 6.026800 2.239827 8.718973 9.047427 4.064461 6.487631 6.362268 5.069768 5.952061 7.492482 6.139106 6.298637 6.897705 5.442576 6.208708 7.495964 7.279461 8.402732 7.305448 0.000000 5.172500 6.027753 4.760481 3.843365 2.932247 2.150894 2.137314 3.033051 3.624185 4.185017 4.309604 2.838061 3.118710 5.420199 6.456678 7.429702 6.380758 8.807165 3.248694 1.078295 7.455073 7.225171 3.205777 9.874354 10.674978 2.371493 4.537156 4.145635 4.415585 4.331598 4.087191 2.444819 3.056745 6.931671 6.422590 7.181455 7.620778 6.504887 9.178319 8.847437 4.222726 0.000000 4.842327 3.279946 4.714456 6.393835 5.567505 7.458569 9.456247 5.590837 5.796115 4.742591 4.795565 6.323555 7.057573 3.291107 4.794445 3.548980 2.259219 4.294773 8.115355 8.407522 1.078640 2.176215 9.287984 3.813601 4.220102 6.591331 4.991816 6.148958 5.339771 5.017547 7.452423 7.883877 7.049950 5.557559 5.347468 2.878182 3.258457 2.747908 5.140524 4.882262 7.816201 8.412830 0.000000 5.468089 2.083438 4.124780 4.917368 5.128002 6.416880 8.561495 5.635403 6.461787 4.507741 4.823056 5.284035 7.604396 3.205241 5.449303 4.576986 3.305618 5.247533 6.751115 7.647418 2.242242 1.077787 8.069378 5.060633 4.980259 6.467339 5.977347 7.016888 4.705373 5.288386 8.315133 8.225580 7.392335 6.479234 5.487789 3.501614 4.904600 4.337554 6.309315 5.272709 6.168686 7.932631 2.742491 0.000000 6.756510 7.545636 5.537978 5.045901 5.553749 3.243443 2.159716 5.611097 6.863046 6.936678 5.857553 4.591567 7.006770 7.656685 7.370442 8.480472 8.699110 9.394135 2.195868 3.175791 9.230006 8.554481 1.078235 10.609011 11.087811 4.772805 7.743941 7.075861 7.040968 7.594069 8.008436 6.324629 7.087041 7.895391 6.705632 8.177079 9.156855 9.186263 9.808491 8.939965 2.758530 4.192518 10.130073 8.806702 0.000000 5.173735 6.218659 5.889293 8.878076 7.739824 9.225956 10.813935 7.114639 7.222121 7.449348 5.870096 8.505788 8.703580 6.179870 4.234768 2.838591 5.143240 2.203256 9.641723 10.018894 4.370920 5.177443 10.586707 1.089583 2.093025 7.847265 6.636435 7.008786 8.296763 7.656218 8.965121 9.346931 9.113131 4.441431 4.812830 3.183825 2.619283 5.203073 2.542379 3.090864 9.357507 10.120437 3.603518 5.405037 11.241046 0.000000 6.880089 6.784241 6.890815 9.561601 8.964166 10.231264 11.964146 8.613394 9.024659 8.613715 7.262957 9.461552 10.509023 7.205386 5.840456 4.453478 6.369893 3.505222 10.421697 11.236440 5.171215 5.527148 11.484556 2.114255 1.085382 9.334217 8.463057 8.962696 9.267639 9.039956 10.915641 11.128436 10.774699 6.259446 6.047925 4.345163 4.652656 6.752817 4.124498 3.729341 9.899743 11.503217 4.370210 5.273704 12.041487 2.433340 0.000000 6.173716 6.409122 5.909854 8.763642 8.329738 9.219257 10.820006 7.936774 8.596031 8.257693 6.464188 8.638826 10.100918 6.967635 4.988869 3.884657 6.406275 2.782410 9.210627 10.244552 5.299813 5.340386 10.210892 2.114331 1.087028 8.498777 8.239257 8.498138 8.910399 8.830927 10.642335 10.565827 10.407378 5.482292 4.887198 3.741607 4.501553 6.927998 3.532384 2.456519 8.632763 10.651849 4.815130 4.997829 10.656883 3.072766 1.851618 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3442284 0.1390698 0.1302616 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= 1.20D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 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= 706 705 705 705 706 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.28248212466 -1165.28248212 1 1.160409502645e+03 -7.363154245408e+03 2.714403445728e+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 4.7838 259.17 0.0244 0.000 92 93 0.70130 -1165.10667991 2 Singlet-A 5.0348 246.26 0.0307 0.000 91 93 0.69491 3 Singlet-A 5.3830 230.32 0.0544 0.000 89 93 -0.11277 92 94 0.59912 92 95 0.33836 4 Singlet-A 5.5611 222.95 0.0116 0.000 83 93 -0.15840 87 93 0.49704 89 93 -0.40454 92 95 -0.10497 5 Singlet-A 5.6910 217.86 0.0480 0.000 85 93 0.10841 85 94 -0.11124 85 95 -0.12078 87 93 0.33165 89 93 0.30291 89 94 -0.15367 89 95 -0.12449 90 93 0.34461 91 94 -0.17011 91 95 -0.10061 92 95 0.14531 6 Singlet-A 5.7313 216.33 0.1753 0.000 90 93 -0.18256 92 94 -0.32437 92 95 0.55193 92 96 -0.10334 7 Singlet-A 5.7633 215.13 0.0355 0.000 90 93 0.45298 91 94 0.47924 91 95 0.18514 8 Singlet-A 5.7970 213.88 0.0087 0.000 85 93 0.11360 87 93 0.18052 89 93 0.25000 89 95 -0.10268 90 93 -0.35993 91 94 0.40587 91 95 0.10100 9 Singlet-A 5.8956 210.30 0.0033 0.000 92 97 0.62797 92 99 -0.19948 92 101 -0.18298 10 Singlet-A 5.9343 208.93 0.0388 0.000 92 96 0.68086 PT61252S Thu Jan 13 20:17:51 2022 GINC-BELVIS21 PAULAPLA 13-Jan-2022 0 Electronic spectrum pefurazoate CONF2264 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.2824821 RMSD=2.420e-09 PG=C01 [X(C18H23N3O4)] 0 0.8155852144 -1.036730099 1.7211542396 0 -2.1589878797 -0.2614909239 -1.5725728012 0 0.7577497406 -0.6522675358 -0.4998227281 0 -0.3258664274 2.2515243052 -2.3441527824 0 -0.3452953386 1.860539784 -0.0834383216 0 1.621688813 2.5701759693 -1.1882756918 0 3.470116939 3.6656267165 -0.6305532309 0 0.4032638164 1.2069559988 1.0109160786 0 -0.1949844522 1.4607222521 2.3996088314 0 -1.8175685434 1.6754039353 -0.1071360556 0 0.6433591992 -0.2687861952 0.6479001939 0 0.2415110859 2.195179249 -1.2607791238 0 -0.2529157191 2.9478968637 2.7495930903 0 -2.2660608014 0.2713959544 -0.306992807 0 1.1711911027 -2.4416248529 1.5114839008 0 -0.0636256515 -3.2741687217 1.217038698 0 -2.7795299393 -0.6612944248 0.5398120961 0 0.2887124184 -4.7642271307 1.0787736664 0 2.5832221586 2.2176275792 -2.1243778258 0 2.2140092195 3.4539344219 -0.3171358936 0 -3.0088183395 -1.8460349279 -0.2371368228 0 -2.612241483 -1.5555103406 -1.5018756139 0 3.7117921132 2.8861584854 -1.7547436306 0 -0.9352503115 -5.6039345038 0.8510398177 0 -1.1634514713 -6.3533496053 -0.2271463942 0 1.412948563 1.6185227012 1.026898934 0 -1.180918225 0.998395486 2.4827056152 0 0.4478078715 0.946290823 3.1149193081 0 -2.2107812769 2.3184841801 -0.8921374734 0 -2.2175658508 2.030727987 0.8397620852 0 -0.6270847211 3.0794141242 3.7679378066 0 0.7419250222 3.3995232014 2.69374599 0 -0.9118394664 3.5046641437 2.0788378928 0 1.6393066761 -2.7341141025 2.450807788 0 1.905944283 -2.5000458541 0.7072663647 0 -0.5308040178 -2.9196039206 0.2964808474 0 -0.7882517666 -3.1345932248 2.0256630189 0 -2.9612581958 -0.5208736612 1.5938277299 0 0.7872788725 -5.0962084653 1.9986164488 0 0.9983041854 -4.9045805072 0.2566972506 0 2.3667883684 1.5286261531 -2.9230315322 0 1.6672993532 3.9144367882 0.4901839818 0 -3.399878559 -2.7902752363 0.1077498501 0 -2.5854063252 -2.1152643557 -2.4225172591 0 4.6824388878 2.8543115277 -2.2231668014 0 -1.6856577782 -5.5649464478 1.6400639733 0 -2.075706221 -6.9314203351 -0.3352215284 0 -0.4432652667 -6.413611159 -1.0391375134 Gaussian 16 13-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/CONF2264/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 CONF2264 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 2323.1011428532 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 -0.0575407691 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.505299 0.000000 2.254749 3.132229 0.000000 5.351845 3.204827 3.606631 0.000000 3.605325 3.163861 2.775659 2.294357 0.000000 4.703654 4.739149 3.406538 2.287042 2.365011 0.000000 5.889756 6.927949 5.100807 4.398363 4.256177 2.219854 0.000000 2.389262 3.923759 2.421715 3.588766 1.478217 2.859960 4.259703 0.000000 2.778276 4.754109 3.712025 4.811005 2.519518 4.171823 5.241799 1.533221 0.000000 4.199025 2.452679 3.493497 2.749788 1.484057 3.714562 5.674026 2.530134 2.993766 0.000000 1.330892 3.575430 1.215488 4.030353 2.458927 3.519713 5.010450 1.538584 2.600481 3.225852 0.000000 4.434718 3.448890 2.992242 1.224251 1.357371 1.432051 3.603234 2.482609 3.758776 2.416789 3.142557 0.000000 4.251662 5.710902 4.953921 5.141644 3.035942 4.377628 5.079517 2.546457 1.528899 3.496895 3.945564 4.110247 0.000000 3.914220 1.377362 3.167612 3.440245 2.502937 4.601700 6.673022 3.120489 3.609646 1.487389 3.109396 3.301298 4.534217 0.000000 1.464290 5.035323 2.723617 6.255619 4.832404 5.710499 6.868181 3.761971 4.228890 5.338777 2.397000 5.481761 5.710336 4.741523 0.000000 2.456273 4.609632 3.239851 6.579068 5.304320 6.540809 8.003855 4.510094 4.882102 5.415535 3.139438 6.012192 6.410823 4.443470 1.518091 0.000000 3.802811 2.237652 3.686905 4.777262 3.559998 5.727077 7.690909 3.720548 3.826444 2.608461 3.447015 4.530812 4.928811 1.360382 4.440937 3.829084 0.000000 3.818963 5.770226 4.429467 7.830383 6.755756 7.791650 9.170909 5.972667 6.381893 6.878346 4.529947 7.342280 7.909605 5.814182 2.522001 1.537379 5.151567 0.000000 5.338867 5.379505 3.769327 2.917575 3.587361 1.387488 2.261591 3.950157 5.362629 4.871368 4.198910 2.495980 5.686173 5.532292 6.076344 6.952028 6.644186 8.016935 0.000000 5.126040 5.873977 4.360615 3.464903 3.023832 1.375048 1.311812 3.176702 4.142082 4.411450 4.154141 2.523029 3.968201 5.495424 6.260107 7.266958 6.527243 8.555321 2.220562 0.000000 4.372178 2.239728 3.959939 5.331767 4.566911 6.469094 8.515268 4.745597 5.079836 3.719746 4.075464 5.286199 6.284691 2.245013 4.569998 3.581669 1.435212 4.595778 7.165609 7.441371 0.000000 4.733609 1.372925 3.629986 4.520006 4.338249 5.919949 8.063161 4.799856 5.492028 3.607715 4.108057 4.719079 6.627374 2.210243 4.917306 4.103867 2.235195 5.036978 6.451118 7.056263 1.356924 0.000000 5.988233 6.663853 4.777201 4.129510 4.506120 2.188438 1.389166 4.627629 5.878215 5.895283 5.014145 3.572717 6.000981 6.683389 6.745974 7.812484 7.745106 8.847299 1.362803 2.152310 8.358432 7.732126 0.000000 4.968086 5.992757 5.404635 8.502284 7.545838 8.804137 10.369530 6.943012 7.270174 7.394955 5.567502 8.165214 8.786575 6.134460 3.856616 2.514258 5.284687 1.501684 9.077973 9.660614 4.427824 4.973756 10.023312 0.000000 5.998242 6.317595 6.022267 8.900962 8.255786 9.397345 11.045930 7.819566 8.300451 8.056249 6.407198 8.724658 9.808325 6.716351 4.875960 3.574443 5.966526 2.517840 9.544564 10.372953 4.870458 5.171382 10.557938 1.332736 0.000000 2.808772 4.801087 2.813655 3.845537 2.093524 2.419962 3.342114 1.090461 2.120067 3.424253 2.073124 2.634059 2.740441 4.138735 4.096104 5.114182 4.797051 6.481211 3.414530 2.411818 5.757861 5.715885 3.824803 7.596634 8.471199 0.000000 2.950885 4.357662 3.921555 5.059645 2.833135 4.878648 6.199890 2.172394 1.092116 2.751535 2.881015 4.179626 2.175540 3.080338 4.278952 4.594024 3.014128 6.110537 6.072932 5.039277 4.339302 4.944493 6.742273 6.805398 7.835289 3.038433 0.000000 2.451574 5.497882 3.964570 5.666010 3.419701 4.746840 5.527902 2.120557 1.090638 4.005643 2.756961 4.555109 2.151953 4.419281 3.817363 4.655727 4.430713 6.064752 5.798838 4.602906 5.566114 6.077640 6.174973 7.067068 8.188425 2.396502 1.747901 0.000000 5.219737 2.668697 4.217992 2.380281 2.084165 3.852126 5.844298 3.419114 3.954085 1.088299 4.148711 2.482909 4.182296 2.129793 6.314568 6.351115 3.354554 7.765099 4.950864 4.604199 4.290584 3.942180 6.011923 8.211599 8.760126 4.159815 3.767336 5.000751 0.000000 4.402971 3.328222 4.224388 3.710066 2.094435 4.375365 6.097906 2.752570 2.617033 1.087598 3.675523 3.238268 2.889378 2.100630 5.651267 5.737920 2.766362 7.246376 5.645230 4.796122 4.100620 4.301179 6.528438 7.741610 8.517171 3.658629 2.199912 3.668319 1.755655 0.000000 4.818014 6.483011 5.835837 6.175256 4.049464 5.466293 6.039655 3.488393 2.163145 4.290069 4.749643 5.179220 1.092852 5.213086 6.229547 6.869686 5.389501 8.342242 6.765215 4.989981 6.780363 7.293443 7.025896 9.165359 10.257944 3.716078 2.507826 2.476296 4.980302 3.493363 0.000000 4.542214 6.326120 5.159083 5.276221 3.356080 4.065943 4.308690 2.784593 2.173307 4.167557 4.201392 4.164028 1.093981 5.276134 5.975033 6.882423 5.790537 8.334288 5.291651 3.351925 7.083363 7.307943 5.373334 9.341881 10.357635 2.529944 3.083388 2.506440 4.769243 3.750926 1.769335 0.000000 4.871981 5.391855 5.168859 4.634282 2.774807 4.238640 5.154440 2.854718 2.189629 2.990823 4.324945 3.768025 1.092741 4.240298 6.326078 6.885836 4.817892 8.415225 5.615954 3.938806 6.196050 6.427927 6.037952 9.191007 10.127256 3.173129 2.552821 3.076911 3.452675 2.326525 1.764931 1.767513 0.000000 2.022875 6.060404 3.717183 7.190976 5.609982 6.432630 7.335076 4.374143 4.578635 6.159295 3.212511 6.326740 5.996251 5.647163 1.089501 2.171134 5.241622 2.797846 6.807573 6.803215 5.442315 5.923553 7.319107 4.174143 5.303372 4.585216 4.678281 3.925060 7.178246 6.338348 6.377184 6.203694 6.750486 0.000000 2.087617 5.170345 2.487911 6.072031 4.970714 5.420427 6.500147 4.011498 4.792245 5.653510 2.564403 5.356181 6.205792 5.110307 1.090890 2.176773 5.036141 2.807129 5.543767 6.049313 5.047229 5.117271 6.191428 4.210366 5.014207 4.160266 4.991993 4.449741 6.536341 6.127708 6.849403 6.332926 6.773305 1.779275 0.000000 2.718027 3.634544 2.726772 5.809949 4.798805 6.080741 7.760929 4.290850 4.870645 4.788817 2.920443 5.402086 6.365732 3.682089 2.145107 1.091512 3.196238 2.164769 6.476794 6.966528 2.752790 3.070378 7.477568 2.770694 3.530586 4.990619 4.533536 4.883280 5.627851 5.257956 6.931703 6.877360 6.677814 3.063480 2.506495 0.000000 2.658204 4.804262 3.863954 6.951212 5.440209 6.977221 8.451756 4.615027 4.648519 5.361380 3.487204 6.345675 6.148768 4.384742 2.141028 1.094732 3.505731 2.170751 7.565444 7.609926 3.422216 4.273637 8.413758 2.738429 3.946684 5.332441 4.176682 4.400902 6.346117 5.489066 6.455647 6.744068 6.640620 2.496832 3.065862 1.761412 0.000000 3.814035 3.276738 4.269854 5.489915 3.915050 6.188545 7.989821 3.826903 3.496895 3.004154 3.735183 5.077741 4.550086 2.173502 4.557763 4.014832 1.078746 5.369696 7.215657 6.799579 2.260696 3.282631 8.206729 5.522133 6.369131 4.902256 2.503576 4.010988 3.847751 2.762673 4.810114 5.503898 4.543160 5.176683 5.328487 3.652961 3.426364 0.000000 4.069048 6.693906 5.098204 8.607434 7.349423 8.344218 9.533095 6.391627 6.642212 7.554744 5.014893 8.005364 8.145772 6.591653 2.726078 2.157483 5.875262 1.097675 8.585843 8.972358 5.474721 6.028825 9.292937 2.131156 3.215552 6.813466 6.422798 6.154118 8.504263 7.820822 8.483615 8.524243 8.767465 2.551454 3.107902 3.061407 2.516140 5.928665 0.000000 4.139841 5.905337 4.325778 7.728369 6.905636 7.638622 8.963566 6.186582 6.821516 7.166429 4.665792 7.299456 8.333156 6.145287 2.769572 2.169837 5.688380 1.095002 7.675111 8.465931 5.065136 5.229234 8.491438 2.140321 2.646927 6.581490 6.674522 6.534920 7.986909 7.666830 8.872140 8.658122 8.813866 3.152131 2.609331 2.505970 3.074716 6.056644 1.765088 0.000000 5.527725 5.050832 3.635553 2.847468 3.940667 2.156241 3.322584 4.408497 5.907435 5.045756 4.353441 2.779241 6.407484 5.466953 6.071019 6.790724 6.578118 7.741631 1.076761 3.243585 6.891989 6.026800 2.239827 8.718973 9.047427 4.064461 6.487631 6.362268 5.069768 5.952061 7.492482 6.139106 6.298637 6.897705 5.442576 6.208708 7.495964 7.279461 8.402732 7.305448 0.000000 5.172500 6.027753 4.760481 3.843365 2.932247 2.150894 2.137314 3.033051 3.624185 4.185017 4.309604 2.838061 3.118710 5.420199 6.456678 7.429702 6.380758 8.807165 3.248694 1.078295 7.455073 7.225171 3.205777 9.874354 10.674978 2.371493 4.537156 4.145635 4.415585 4.331598 4.087191 2.444819 3.056745 6.931671 6.422590 7.181455 7.620778 6.504887 9.178319 8.847437 4.222726 0.000000 4.842327 3.279946 4.714456 6.393835 5.567505 7.458569 9.456247 5.590837 5.796115 4.742591 4.795565 6.323555 7.057573 3.291107 4.794445 3.548980 2.259219 4.294773 8.115355 8.407522 1.078640 2.176215 9.287984 3.813601 4.220102 6.591331 4.991816 6.148958 5.339771 5.017547 7.452423 7.883877 7.049950 5.557559 5.347468 2.878182 3.258457 2.747908 5.140524 4.882262 7.816201 8.412830 0.000000 5.468089 2.083438 4.124780 4.917368 5.128002 6.416880 8.561495 5.635403 6.461787 4.507741 4.823056 5.284035 7.604396 3.205241 5.449303 4.576986 3.305618 5.247533 6.751115 7.647418 2.242242 1.077787 8.069378 5.060633 4.980259 6.467339 5.977347 7.016888 4.705373 5.288386 8.315133 8.225580 7.392335 6.479234 5.487789 3.501614 4.904600 4.337554 6.309315 5.272709 6.168686 7.932631 2.742491 0.000000 6.756510 7.545636 5.537978 5.045901 5.553749 3.243443 2.159716 5.611097 6.863046 6.936678 5.857553 4.591567 7.006770 7.656685 7.370442 8.480472 8.699110 9.394135 2.195868 3.175791 9.230006 8.554481 1.078235 10.609011 11.087811 4.772805 7.743941 7.075861 7.040968 7.594069 8.008436 6.324629 7.087041 7.895391 6.705632 8.177079 9.156855 9.186263 9.808491 8.939965 2.758530 4.192518 10.130073 8.806702 0.000000 5.173735 6.218659 5.889293 8.878076 7.739824 9.225956 10.813935 7.114639 7.222121 7.449348 5.870096 8.505788 8.703580 6.179870 4.234768 2.838591 5.143240 2.203256 9.641723 10.018894 4.370920 5.177443 10.586707 1.089583 2.093025 7.847265 6.636435 7.008786 8.296763 7.656218 8.965121 9.346931 9.113131 4.441431 4.812830 3.183825 2.619283 5.203073 2.542379 3.090864 9.357507 10.120437 3.603518 5.405037 11.241046 0.000000 6.880089 6.784241 6.890815 9.561601 8.964166 10.231264 11.964146 8.613394 9.024659 8.613715 7.262957 9.461552 10.509023 7.205386 5.840456 4.453478 6.369893 3.505222 10.421697 11.236440 5.171215 5.527148 11.484556 2.114255 1.085382 9.334217 8.463057 8.962696 9.267639 9.039956 10.915641 11.128436 10.774699 6.259446 6.047925 4.345163 4.652656 6.752817 4.124498 3.729341 9.899743 11.503217 4.370210 5.273704 12.041487 2.433340 0.000000 6.173716 6.409122 5.909854 8.763642 8.329738 9.219257 10.820006 7.936774 8.596031 8.257693 6.464188 8.638826 10.100918 6.967635 4.988869 3.884657 6.406275 2.782410 9.210627 10.244552 5.299813 5.340386 10.210892 2.114331 1.087028 8.498777 8.239257 8.498138 8.910399 8.830927 10.642335 10.565827 10.407378 5.482292 4.887198 3.741607 4.501553 6.927998 3.532384 2.456519 8.632763 10.651849 4.815130 4.997829 10.656883 3.072766 1.851618 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3442284 0.1390698 0.1302616 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= 1.48D-06 NBF= 1182 NBsUse= 1181 1.00D-06 EigRej= 6.20D-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= 1301 1294 1294 1300 1301 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.28888947029 -1165.36128327107 -0.072393800776 -1165.36131640186 -0.000033130787 -1165.36160481905 -0.000288417197 -1165.36164288313 -0.000038064082 -1165.36164797628 -0.000005093142 -1165.36164827110 -0.000000294823 -1165.36164830499 -0.000000033892 -1165.36164830653 -0.000000001541 -1165.36164830690 -0.000000000367 -1165.36164830683 0.000000000072 -1165.36164831 11 1.160059692387e+03 -7.363251335460e+03 2.714771179855e+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. PT50803.800S Thu Jan 13 21:10:51 2022 GINC-BELVIS21 PAULAPLA 13-Jan-2022 0 Single Point pefurazoate CONF2264water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.3616483 RMSD=3.803e-09 Dipole=-1.1725491,-1.6818555,3.3072735 Quadrupole=-1.3753571,-1.6378864,3.0132436,-10.554158,-4.7675319,8.1941601 PG=C01 [X(C18H23N3O4)] 0 0.8155852144 -1.036730099 1.7211542396 0 -2.1589878797 -0.2614909239 -1.5725728012 0 0.7577497406 -0.6522675358 -0.4998227281 0 -0.3258664274 2.2515243052 -2.3441527824 0 -0.3452953386 1.860539784 -0.0834383216 0 1.621688813 2.5701759693 -1.1882756918 0 3.470116939 3.6656267165 -0.6305532309 0 0.4032638164 1.2069559988 1.0109160786 0 -0.1949844522 1.4607222521 2.3996088314 0 -1.8175685434 1.6754039353 -0.1071360556 0 0.6433591992 -0.2687861952 0.6479001939 0 0.2415110859 2.195179249 -1.2607791238 0 -0.2529157191 2.9478968637 2.7495930903 0 -2.2660608014 0.2713959544 -0.306992807 0 1.1711911027 -2.4416248529 1.5114839008 0 -0.0636256515 -3.2741687217 1.217038698 0 -2.7795299393 -0.6612944248 0.5398120961 0 0.2887124184 -4.7642271307 1.0787736664 0 2.5832221586 2.2176275792 -2.1243778258 0 2.2140092195 3.4539344219 -0.3171358936 0 -3.0088183395 -1.8460349279 -0.2371368228 0 -2.612241483 -1.5555103406 -1.5018756139 0 3.7117921132 2.8861584854 -1.7547436306 0 -0.9352503115 -5.6039345038 0.8510398177 0 -1.1634514713 -6.3533496053 -0.2271463942 0 1.412948563 1.6185227012 1.026898934 0 -1.180918225 0.998395486 2.4827056152 0 0.4478078715 0.946290823 3.1149193081 0 -2.2107812769 2.3184841801 -0.8921374734 0 -2.2175658508 2.030727987 0.8397620852 0 -0.6270847211 3.0794141242 3.7679378066 0 0.7419250222 3.3995232014 2.69374599 0 -0.9118394664 3.5046641437 2.0788378928 0 1.6393066761 -2.7341141025 2.450807788 0 1.905944283 -2.5000458541 0.7072663647 0 -0.5308040178 -2.9196039206 0.2964808474 0 -0.7882517666 -3.1345932248 2.0256630189 0 -2.9612581958 -0.5208736612 1.5938277299 0 0.7872788725 -5.0962084653 1.9986164488 0 0.9983041854 -4.9045805072 0.2566972506 0 2.3667883684 1.5286261531 -2.9230315322 0 1.6672993532 3.9144367882 0.4901839818 0 -3.399878559 -2.7902752363 0.1077498501 0 -2.5854063252 -2.1152643557 -2.4225172591 0 4.6824388878 2.8543115277 -2.2231668014 0 -1.6856577782 -5.5649464478 1.6400639733 0 -2.075706221 -6.9314203351 -0.3352215284 0 -0.4432652667 -6.413611159 -1.0391375134