Gaussian 16 GINC-ESTREMERA PAULAPLA Optimization pefurazoate CONF1456 gas EM64L-G16RevC.01 20-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 48 92 92 688 (5D, 7F) 6-311+G(d,p) 138 138 C1[X(C18H23N3O4)] C1[X(C18H23N3O4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 322.2102999999998 0 1 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-3045849/Gau-29900.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-3045849/" chk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/gas/CONF1456/opt-b3l #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization pefurazoate CONF1456 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 13 13 13 14 15 15 15 16 16 16 17 17 18 18 18 19 19 20 21 21 22 23 24 24 25 25 11 15 14 22 11 12 8 10 12 12 19 20 20 23 9 11 26 13 27 28 14 29 30 31 32 33 17 16 34 35 18 36 37 21 38 24 39 40 23 41 42 22 43 44 45 25 46 47 48 1.3263 1.4339 1.3512 1.3473 1.1999 1.2034 1.4636 1.4673 1.3675 1.4134 1.3778 1.3725 1.2935 1.3704 1.5276 1.5293 1.089 1.5225 1.0929 1.0911 1.4822 1.0908 1.0894 1.0898 1.0914 1.0892 1.3526 1.5158 1.091 1.0905 1.521 1.0918 1.0943 1.4265 1.077 1.4963 1.0965 1.0944 1.3566 1.0755 1.078 1.3518 1.0769 1.0777 1.0779 1.3277 1.0859 1.0815 1.0825 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 48 118.5735 107.5905 117.5098 122.8741 114.4396 123.8032 129.0067 106.3495 105.7625 112.5787 108.9151 108.0227 111.717 107.598 107.8277 112.5452 107.4311 110.7617 109.5274 109.6026 106.7815 111.952 111.0235 107.9825 108.9838 109.7159 107.0555 124.5803 111.3744 124.0451 123.8875 119.8791 116.2129 111.9455 111.5791 110.4616 108.0868 107.1466 107.406 117.3082 109.8739 132.8179 112.7121 109.9551 104.4654 110.67 110.543 108.244 113.4929 110.0212 106.1905 110.6058 109.7029 106.5033 106.3142 125.9695 127.7054 115.3364 109.8135 110.0765 107.9598 108.0084 105.1298 105.3918 122.0712 132.537 111.7637 122.4326 125.7876 105.929 127.5017 126.5673 110.2912 116.3444 133.3601 110.7032 121.4654 127.8309 127.0215 114.7063 118.2722 120.9829 122.8782 116.1387 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 15 15 11 11 11 22 22 14 14 10 10 10 12 12 12 8 8 8 12 12 12 8 8 10 10 19 19 20 20 12 12 20 20 12 12 19 19 23 23 20 20 5 5 5 11 11 11 26 26 26 5 5 9 9 26 26 8 8 8 27 27 27 28 28 28 5 5 29 29 30 30 2 2 10 10 1 1 1 34 34 34 35 35 35 15 15 15 36 36 36 37 37 37 14 14 38 38 16 16 39 39 40 40 6 6 41 41 17 17 43 43 18 18 46 46 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 24 24 24 24 11 11 15 15 15 14 14 22 22 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 19 19 19 19 20 20 20 20 20 20 23 23 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 24 24 24 24 24 24 23 23 23 23 22 22 22 22 25 25 25 25 3 8 16 34 35 10 17 21 44 9 11 26 9 11 26 14 29 30 14 29 30 4 6 4 6 4 5 4 5 23 41 23 41 7 42 7 42 6 42 19 45 13 27 28 13 27 28 13 27 28 1 3 1 3 1 3 31 32 33 31 32 33 31 32 33 2 17 2 17 2 17 21 38 21 38 18 36 37 18 36 37 18 36 37 24 39 40 24 39 40 24 39 40 22 43 22 43 25 46 25 46 25 46 7 45 7 45 2 44 2 44 47 48 47 48 1.4887 -178.6866 86.6874 -37.3042 -153.257 179.9222 -0.0026 -0.2197 179.1269 -59.1978 65.2811 -177.8583 93.9273 -141.5938 -24.7332 -132.0597 105.891 -11.1804 72.587 -49.4624 -166.5337 -143.8451 37.8086 10.026 -168.3203 28.0289 -153.5543 -139.9976 38.4192 -172.0331 8.0166 -1.7049 178.3448 171.0167 -7.6038 1.3663 -177.2542 -0.4186 178.146 -0.7224 179.5195 -173.0379 -52.3954 63.8786 64.0388 -175.3187 -59.0448 -54.129 66.5135 -177.2125 90.6736 -89.5006 -144.3415 35.4842 -26.3112 153.5146 -65.3065 55.9785 175.3798 175.2627 -63.4523 55.949 58.4231 179.708 -60.8907 68.8131 -111.2834 -167.9777 11.9258 -51.0566 128.847 0.2074 -178.6643 -179.7015 1.4268 58.4629 -66.0656 179.0602 -177.9409 57.5306 -57.3436 -58.0266 177.4449 62.5707 171.6384 49.4151 -65.8659 -64.1495 173.6272 58.3462 53.0446 -69.1788 175.5402 -0.331 -179.8448 178.5148 -0.999 0.4117 -179.6035 123.6223 -56.3929 -123.1813 56.8035 1.5333 -178.728 -178.5239 1.2148 0.3404 -178.8541 179.8602 0.6656 -179.6035 0.1928 0.4122 -179.7915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2358.6030396059 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= 1.04D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 Berny optimization. local minimum Step number 18 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00139 0.00360 0.00437 0.00462 0.00524 0.00575 0.00824 0.00851 0.01098 0.01419 0.01656 0.01734 0.01763 0.01914 0.02084 0.02163 0.02211 0.02287 0.02416 0.02429 0.02471 0.02542 0.02603 0.02822 0.03040 0.03045 0.03368 0.03699 0.03738 0.03855 0.04107 0.04469 0.04785 0.04870 0.04991 0.05069 0.05153 0.05394 0.05413 0.05542 0.05636 0.05684 0.05875 0.06669 0.07231 0.08314 0.08496 0.09946 0.09982 0.10209 0.11670 0.12149 0.12492 0.13166 0.13382 0.14314 0.15291 0.15813 0.15983 0.15998 0.16000 0.16003 0.16005 0.16010 0.16012 0.16050 0.16071 0.16229 0.19006 0.19899 0.21806 0.22047 0.22093 0.22196 0.22246 0.23153 0.23316 0.23459 0.23659 0.23987 0.24342 0.24654 0.24993 0.25914 0.26512 0.27062 0.28366 0.29861 0.30234 0.30573 0.30759 0.30979 0.33041 0.33939 0.34088 0.34343 0.34432 0.34468 0.34606 0.34651 0.34677 0.34709 0.34743 0.34779 0.34904 0.34943 0.34961 0.35093 0.35313 0.35459 0.35837 0.35890 0.36211 0.36302 0.36348 0.36374 0.36410 0.36602 0.36693 0.37815 0.39615 0.43349 0.43703 0.46219 0.47008 0.47280 0.49170 0.51264 0.52689 0.54734 0.56665 0.58888 0.60690 0.64395 0.68296 1.03147 1.10259 2.60696 -8.50290369e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 2.53462 2.75407 2.59332 2.58143 2.27988 2.29232 2.79260 2.80640 2.59832 2.69692 2.62670 2.62115 2.46610 2.61846 2.90039 2.89992 2.05453 2.89445 2.06840 2.06385 2.80820 2.06158 2.05828 2.06494 2.06809 2.06396 2.56789 2.87386 2.06077 2.06159 2.89159 2.06583 2.07121 2.71061 2.03671 2.84296 2.07710 2.07206 2.57640 2.03295 2.03673 2.56680 2.03778 2.03405 2.03814 2.51756 2.05725 2.04903 2.04955 2.05477 1.86855 2.05210 2.14370 2.00351 2.15786 2.25455 1.85620 1.84674 1.96801 1.88927 1.88017 1.95300 1.89459 1.87526 1.95695 1.87386 1.91647 1.92417 1.91441 1.87591 1.95244 1.92105 1.87316 1.90684 1.90972 1.89975 2.17897 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0.00002 -0.00002 0.00001 -0.00020 -0.00024 -0.00021 -0.00024 -0.00028 -0.00002 -0.00007 0.00002 0.00006 0.00018 0.00022 0.00015 0.00008 0.00003 -0.00005 -0.00015 -0.00016 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00006 0.00004 0.00004 0.00001 -0.00001 -0.00000 0.00004 0.00002 0.00002 0.00002 -0.00002 0.00005 0.00001 0.00000 -0.00004 0.00019 0.00019 0.00020 0.00019 0.00020 0.00021 0.00021 0.00022 0.00023 0.00030 0.00018 0.00031 0.00019 0.00029 0.00017 -0.00007 0.00001 0.00004 0.00012 -0.00010 -0.00012 -0.00009 -0.00011 -0.00013 -0.00010 -0.00007 -0.00009 -0.00006 -0.00003 -0.00004 -0.00003 0.00001 -0.00000 0.00000 -0.00003 -0.00004 -0.00004 0.00010 0.00002 0.00002 -0.00006 -0.00004 -0.00005 -0.00003 -0.00003 -0.00004 -0.00004 -0.00003 0.00002 0.00006 0.00011 -0.00010 0.00003 -0.00002 0.00011 -0.00001 -0.00001 -0.00001 -0.00001 2.53460 2.75412 2.59331 2.58143 2.27988 2.29234 2.79259 2.80640 2.59828 2.69695 2.62672 2.62115 2.46611 2.61847 2.90040 2.89994 2.05453 2.89445 2.06841 2.06385 2.80821 2.06158 2.05828 2.06495 2.06809 2.06397 2.56790 2.87382 2.06078 2.06159 2.89159 2.06584 2.07122 2.71063 2.03671 2.84296 2.07710 2.07207 2.57641 2.03295 2.03673 2.56681 2.03778 2.03405 2.03814 2.51756 2.05726 2.04903 2.04955 2.05474 1.86856 2.05211 2.14378 2.00351 2.15783 2.25456 1.85620 1.84673 1.96801 1.88931 1.88016 1.95299 1.89456 1.87526 1.95695 1.87386 1.91649 1.92416 1.91441 1.87590 1.95247 1.92103 1.87317 1.90687 1.90969 1.89973 2.17897 1.93474 2.16943 2.16264 2.09547 2.02432 1.93999 1.94255 1.93023 1.88995 1.87788 1.88084 2.03639 1.91740 2.32903 1.95251 1.89493 1.81055 1.94291 1.94427 1.91372 1.97468 1.91051 1.85714 1.92446 1.92200 1.87117 1.85956 2.19014 2.23303 2.02146 1.91528 1.90678 1.88343 1.89054 1.83732 1.84243 2.11162 2.32904 1.94709 2.12786 2.20819 1.85489 2.22437 2.20389 1.92434 2.01985 2.33883 1.93189 2.11750 2.23379 2.21928 1.99768 2.06623 2.11183 2.14016 2.03120 0.02163 -3.11009 1.53111 -0.61986 -2.65438 -3.12006 -0.00355 -0.00062 3.12472 -1.02801 1.14225 -3.11812 1.66249 -2.45043 -0.42762 -2.32193 1.83783 -0.22702 1.23502 -0.88841 -2.95326 -2.50573 0.67757 0.19618 -2.90371 0.46829 -2.71329 -2.46484 0.63676 -3.00148 0.12735 -0.02787 3.10096 2.98382 -0.14843 0.02277 -3.10948 -0.00764 3.12408 -0.01097 3.13462 -3.00770 -0.89177 1.14259 1.14061 -3.02665 -0.99228 -0.92593 1.19000 -3.05882 1.52113 -1.61066 -2.58285 0.56855 -0.50488 2.64652 -1.09828 1.00997 3.10013 3.09818 -1.07675 1.01341 1.03579 -3.13914 -1.04898 1.29244 -1.81666 -2.85919 0.31490 -0.78095 2.39313 0.00607 -3.10546 3.11679 0.00526 1.01710 -1.13668 3.12990 3.14070 0.98691 -1.02970 -1.00054 3.12887 1.11226 2.95036 0.81315 -1.19296 -1.18675 2.95922 0.95312 0.87467 -1.26255 3.01453 -0.00628 -3.14100 3.10428 -0.03045 -0.00999 3.13095 2.14399 -0.99825 -2.15841 0.98254 0.02454 -3.12138 -3.10198 0.03528 0.00426 -3.11699 3.13908 0.01784 -3.13513 0.00826 0.00713 -3.13266 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000005 0.000972 0.000201 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.000637e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 13 13 13 14 15 15 15 16 16 16 17 17 18 18 18 19 19 20 21 21 22 23 24 24 25 25 11 15 14 22 11 12 8 10 12 12 19 20 20 23 9 11 26 13 27 28 14 29 30 31 32 33 17 16 34 35 18 36 37 21 38 24 39 40 23 41 42 22 43 44 45 25 46 47 48 1.3413 1.4574 1.3723 1.366 1.2065 1.213 1.4778 1.4851 1.375 1.4271 1.39 1.3871 1.305 1.3856 1.5348 1.5346 1.0872 1.5317 1.0946 1.0921 1.486 1.0909 1.0892 1.0927 1.0944 1.0922 1.3589 1.5208 1.0905 1.0909 1.5302 1.0932 1.096 1.4344 1.0778 1.5044 1.0992 1.0965 1.3634 1.0758 1.0778 1.3583 1.0783 1.0764 1.0785 1.3322 1.0887 1.0843 1.0846 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 11 14 8 8 10 12 12 19 20 5 5 5 9 9 11 8 8 8 13 13 27 5 5 5 14 14 29 1 1 3 4 4 5 9 9 9 31 31 32 2 2 10 1 1 1 16 16 34 15 15 15 18 18 36 14 14 21 16 16 16 24 24 39 6 6 23 6 6 7 17 17 22 2 2 21 7 7 19 18 18 25 24 24 47 1 2 5 5 5 6 6 6 7 8 8 8 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105.2716 105.5637 120.9865 133.4445 111.5594 121.9172 126.5209 106.2776 127.4483 126.2728 110.257 115.7287 134.0055 110.6883 121.3243 127.9869 127.1548 114.4586 118.3865 120.9994 122.6211 116.3794 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 15 15 11 11 11 22 22 14 14 10 10 10 12 12 12 8 8 8 12 12 12 8 8 10 10 19 19 20 20 12 12 20 20 12 12 19 19 23 23 20 20 5 5 5 11 11 11 26 26 26 5 5 9 9 26 26 8 8 8 27 27 27 28 28 28 5 5 29 29 30 30 2 2 10 10 1 1 1 34 34 34 35 35 35 15 15 15 36 36 36 37 37 37 14 14 38 38 16 16 39 39 40 40 6 6 41 41 17 17 43 43 18 18 46 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 24 24 24 11 11 15 15 15 14 14 22 22 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 19 19 19 19 20 20 20 20 20 20 23 23 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 24 24 24 24 24 24 23 23 23 23 22 22 22 22 25 25 25 3 8 16 34 35 10 17 21 44 9 11 26 9 11 26 14 29 30 14 29 30 4 6 4 6 4 5 4 5 23 41 23 41 7 42 7 42 6 42 19 45 13 27 28 13 27 28 13 27 28 1 3 1 3 1 3 31 32 33 31 32 33 31 32 33 2 17 2 17 2 17 21 38 21 38 18 36 37 18 36 37 18 36 37 24 39 40 24 39 40 24 39 40 22 43 22 43 25 46 25 46 25 46 7 45 7 45 2 44 2 44 47 48 47 1.2356 -178.1961 87.735 -35.5057 -152.0769 -178.7618 -0.2042 -0.0387 179.0363 -58.9008 65.4447 -178.6572 95.2411 -140.4133 -24.5153 -133.0379 105.3011 -13.0078 70.7727 -50.8883 -169.1972 -143.5542 38.8378 11.2418 -166.3663 26.8301 -155.4634 -141.2354 36.471 -171.9811 7.2922 -1.5983 177.675 170.9689 -8.4957 1.3053 -178.1593 -0.4373 178.9972 -0.6298 179.6019 -172.3319 -51.0972 65.4632 65.3517 -173.4136 -56.8532 -53.0537 68.181 -175.2586 87.1531 -92.2823 -147.9893 32.5752 -28.9277 151.6369 -62.9376 57.8562 177.613 177.5016 -61.7047 58.0521 59.3345 -179.8718 -60.1149 74.0341 -104.0973 -163.8374 18.0312 -44.7618 137.1069 0.3521 -177.9304 178.5769 0.2943 58.2813 -65.1204 179.335 179.9548 56.5531 -58.9915 -57.3222 179.2761 63.7315 169.0449 46.592 -68.3495 -67.996 169.5511 54.6096 50.1166 -72.3363 172.7222 -0.3656 -179.9674 177.861 -1.7407 -0.5702 179.393 122.8428 -57.194 -123.6657 56.2976 1.4078 -178.8432 -177.7341 2.0149 0.2493 -178.5921 179.8572 1.0157 -179.6293 0.4741 0.4087 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0572993402 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 3.893622 0.000000 2.237332 3.661903 0.000000 5.175967 4.109761 5.410996 0.000000 3.109508 3.023003 3.168677 2.270096 0.000000 4.015414 4.677145 5.082834 2.267259 2.361207 0.000000 4.396586 6.040461 6.172347 4.390168 4.222231 2.207530 0.000000 2.361489 3.911323 2.415273 3.538022 1.463644 2.901614 4.289033 0.000000 3.610287 4.959233 2.890950 4.153112 2.488548 3.920118 5.430732 1.527631 0.000000 3.944849 2.420840 3.242450 2.674550 1.467320 3.669385 5.608264 2.505846 3.040544 0.000000 1.326342 3.563294 1.199949 4.693095 2.435647 4.009489 4.978747 1.529341 2.530115 3.027660 0.000000 4.044443 3.766814 4.505840 1.203383 1.367516 1.413398 3.573863 2.487012 3.365786 2.384011 3.649048 0.000000 3.927883 6.171848 3.332409 5.543148 3.837098 4.888071 5.943761 2.536782 1.522524 4.494787 3.068319 4.659926 0.000000 4.406986 1.351232 3.967102 3.084284 2.444595 4.208409 5.960730 3.639031 4.454709 1.482211 3.798817 3.018135 5.852471 0.000000 1.433903 4.324496 2.706988 6.436124 4.378390 5.339915 5.462565 3.715145 4.830136 4.960423 2.373714 5.355945 4.975659 5.165502 0.000000 2.456013 3.625719 3.335079 6.548145 4.695627 5.764732 5.993336 4.477488 5.705367 4.990168 3.188219 5.621671 6.142912 4.755016 1.515771 0.000000 5.668898 2.213168 5.307221 3.341135 3.538336 4.882901 6.645034 4.871722 5.623091 2.598441 5.139158 3.699761 7.078761 1.352634 6.383399 5.803536 0.000000 2.987424 3.554291 4.366857 6.158099 4.714090 5.279341 5.267274 4.817531 6.244907 5.155699 3.892600 5.310033 6.854579 4.673019 2.539495 1.520984 5.507081 0.000000 5.271001 5.952731 6.382288 2.831228 3.616921 1.377849 2.243371 4.086651 4.846340 4.836257 5.300407 2.462327 5.688155 5.376337 6.590404 7.062996 5.857656 6.476938 0.000000 3.390121 4.813177 5.003383 3.493795 2.982298 1.372457 1.293483 3.151170 4.426423 4.355592 3.831917 2.514604 5.128289 4.727040 4.567797 5.039900 5.513488 4.438780 2.201532 0.000000 5.993315 2.214880 5.815662 4.490664 4.495841 5.689109 7.133898 5.731241 6.669096 3.695271 5.693960 4.707026 8.043064 2.224522 6.435355 5.546459 1.426486 5.098405 6.701785 6.049576 0.000000 5.013995 1.347276 4.934238 4.817162 4.204234 5.535680 6.760520 5.206442 6.279772 3.565465 4.854341 4.688170 7.514571 2.177457 5.257906 4.255624 2.218256 3.893671 6.707948 5.631950 1.351797 0.000000 5.414914 6.641210 6.911726 4.072659 4.509775 2.175095 1.370375 4.741111 5.637726 5.844409 5.745567 3.536169 6.238881 6.292860 6.613871 7.145542 6.827412 6.441082 1.356593 2.124631 7.490564 7.347351 0.000000 4.428970 3.862637 5.503000 6.902617 5.737942 6.322456 6.351659 6.080374 7.490330 5.929530 5.186710 6.243090 8.217077 5.101199 3.889709 2.549567 5.642512 1.496339 7.469838 5.574847 4.866777 3.677325 7.460706 0.000000 5.205303 4.204210 5.856500 7.763356 6.516447 7.416782 7.616512 6.847110 8.147287 6.455813 5.802526 7.165174 8.867257 5.532810 4.461557 2.963431 6.006440 2.528725 8.621642 6.764865 5.070114 3.839444 8.704039 1.327745 0.000000 2.410206 4.627570 3.214420 3.742416 2.077148 2.430979 3.423063 1.089025 2.127341 3.406150 2.131820 2.587882 2.702026 4.416307 3.830860 4.751859 5.570002 4.913943 3.478060 2.452715 6.377613 5.845456 3.916011 6.265400 7.181655 0.000000 4.423176 5.430088 3.920213 3.705285 2.652509 3.665620 5.343034 2.128020 1.092941 3.252721 3.452539 3.111057 2.150588 4.697620 5.739273 6.561418 5.700535 6.925464 4.348813 4.446267 6.880539 6.685005 5.280047 8.135337 8.865776 2.464389 0.000000 4.048576 4.742066 2.703217 4.445667 2.790301 4.665728 6.331405 2.169334 1.091148 2.779015 2.778547 3.835206 2.150208 4.193138 5.101961 5.812111 5.339531 6.482891 5.659415 5.233590 6.400364 6.047649 6.547925 7.614064 8.114289 3.044401 1.753214 0.000000 4.925096 3.311256 4.102245 2.487273 2.119229 4.001185 6.118701 3.141696 3.263400 1.090757 3.935958 2.610879 4.773904 2.106787 6.004528 6.080090 2.764661 6.217021 4.954452 4.944302 4.090740 4.277766 6.121109 6.945772 7.458223 3.982122 3.166911 2.909590 0.000000 3.762874 2.654140 2.475954 3.710562 2.080081 4.437999 6.235249 2.503715 2.781458 1.089374 2.638003 3.278241 4.085984 2.114978 4.627097 4.738660 3.313644 5.223113 5.655779 4.963004 4.241619 3.893967 6.588919 6.048730 6.427765 3.562729 3.283213 2.231911 1.753141 0.000000 3.613701 6.121852 2.811996 6.197737 4.232998 5.488549 6.390893 2.854569 2.178501 4.775983 2.801355 5.246709 1.089776 6.015125 4.402378 5.624249 7.313488 6.532047 6.424987 5.528655 8.141319 7.461547 6.880544 7.891351 8.438395 3.122616 3.070131 2.502243 5.219726 4.178616 0.000000 3.958443 6.634756 3.964129 5.667971 4.109916 4.616993 5.341442 2.777881 2.175217 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5.807567 5.025459 6.246348 7.195992 5.876469 7.018725 4.482845 5.270456 5.563043 8.149291 3.194463 5.096874 3.820621 3.304131 3.401544 7.431884 6.130395 2.243871 1.076373 7.922912 2.845689 2.802358 6.455985 7.511413 6.779603 5.287191 4.643650 7.953700 8.580206 9.001016 5.658666 5.830659 3.220942 4.334688 4.337251 4.429411 3.175200 7.931175 5.439961 2.745749 0.000000 6.353150 7.768239 7.973557 5.006426 5.605417 3.248426 2.153393 5.807462 6.664202 6.944227 6.785753 4.583184 7.152338 7.344116 7.512184 8.056893 7.702353 7.266340 2.198203 3.168258 8.354164 8.359058 1.078539 8.244270 9.541562 4.935345 6.277719 7.606958 7.174640 7.691929 7.764844 6.442837 7.897375 8.338316 7.318788 8.447461 8.980075 7.712472 6.895378 6.460802 2.767972 4.183307 8.940810 8.897497 0.000000 5.083620 4.279620 6.388504 6.833307 6.050631 6.251392 6.140606 6.597666 8.065109 6.287044 5.915818 6.291606 8.896898 5.334531 4.728730 3.532997 5.591615 2.191960 7.240109 5.517721 4.723528 3.826972 7.164017 1.088651 2.083035 6.688513 8.581866 8.223077 7.230999 6.562487 8.648973 8.971274 9.929678 5.639360 4.856828 3.887860 3.796794 6.506985 2.492324 2.491981 8.029136 4.779891 5.033020 3.193517 7.949673 0.000000 6.301831 4.866833 6.980587 8.411589 7.401200 8.185624 8.357427 7.890325 9.195142 7.232156 6.915758 7.933158 10.006861 6.146448 5.567855 4.076581 6.368550 3.516604 9.314472 7.572068 5.229199 4.178258 9.389146 2.106778 1.084301 8.227537 9.852857 9.096827 8.177763 7.247232 9.582054 10.287777 10.968581 6.152926 5.890693 4.100603 3.853924 7.377573 4.114215 4.123731 10.039146 6.714059 5.399516 3.135865 10.242281 2.408418 0.000000 5.098328 4.211737 5.494997 8.025578 6.582602 7.709337 8.011370 6.807927 7.996363 6.400766 5.617030 7.384698 8.663658 5.582688 4.174782 2.693799 6.164757 2.839945 8.973963 7.088927 5.309381 4.009138 9.110813 2.123437 1.084573 7.231259 8.785448 7.835149 7.416134 6.176772 8.116409 9.022694 9.590540 4.553739 4.649532 2.611869 2.306837 7.238172 3.599088 3.603823 9.727512 6.105991 5.798171 3.087305 10.044161 3.070522 1.843105 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2510432 0.1805940 0.1678430 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= 712 710 710 712 712 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 2412.6444775404 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 -0.0619821177 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2349.8331846272 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 -0.0580919177 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2353.5616478610 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 -0.0577663369 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2354.0560197217 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 -0.0580264062 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2348.7258174598 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 -0.0577279063 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2357.0765811459 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 -0.0582497820 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2352.7733609310 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 -0.0580071081 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2352.8830327117 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 -0.0579934321 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2353.1180942240 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 -0.0579937246 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2353.0682774398 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 -0.0579970604 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2352.5237017572 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 -0.0579638535 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2352.5117422455 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 -0.0579743063 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2352.5376304938 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 -0.0579870939 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2352.5649707577 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 -0.0579902843 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2352.6148838506 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 -0.0579946215 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2352.6498012073 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 -0.0579983729 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2352.6678183112 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 -0.0580005261 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 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 711 709 709 710 711 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1164.54132999559 -1164.70947982272 -0.168149827130 -1165.11494856394 -0.405468741222 -1165.22925276615 -0.114304202216 -1165.25594894982 -0.026696183670 -1165.25665431618 -0.000705366360 -1165.25680039396 -0.000146077772 -1165.25681684404 -0.000016450080 -1165.25681787289 -0.000001028858 -1165.25681805358 -0.000000180688 -1165.25681806236 -0.000000008779 -1165.25681806456 -0.000000002195 -1165.25681806463 -0.000000000075 -1165.25681806476 -0.000000000131 -1165.25681806472 0.000000000046 -1165.25681806473 -0.000000000014 -1165.25681806 16 1.161154763342e+03 -7.434145523857e+03 2.749188202185e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323590392 LenY= 11323081310 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 2.33549676e-01 -5.96334252e-01 -6.27577748e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011331061 0.003404302 -0.007318691 0.008741547 -0.007010252 0.015128250 -0.011283999 -0.003512300 0.006540900 -0.009428306 0.007847922 -0.012135779 0.000785670 -0.001643905 -0.000106602 -0.002978205 0.000475528 0.001431797 0.014046269 -0.006453045 0.000225120 0.005525123 0.001887473 0.004014984 -0.003012320 0.003652850 0.000616114 -0.009205624 -0.000644499 0.002721238 -0.000106437 0.006707554 -0.000944281 0.002211275 -0.001893338 0.005346812 0.001355108 0.000533216 0.003655794 -0.003027978 0.012601993 0.002307282 0.002043788 -0.010648658 0.006098073 -0.002451478 -0.001383991 0.001310403 -0.003851726 0.005720549 -0.005723598 0.001362417 0.001276261 -0.001414163 -0.000405214 0.010972276 -0.003920084 -0.005381778 -0.014902069 0.006677967 -0.003375323 0.000102755 -0.007273416 -0.000529783 -0.014953671 -0.007034129 0.008792582 0.008327842 -0.004732883 0.001276924 0.000247242 -0.002529572 -0.002875471 -0.003034805 0.000524493 -0.000835817 -0.001668789 -0.000195873 0.000299993 0.000941591 -0.001568630 -0.000563653 -0.001532262 -0.000250381 0.001174089 0.000991058 -0.001489460 0.001266359 -0.001874034 0.000183384 -0.000402488 -0.002348644 0.000134161 0.002101458 0.000268336 -0.000590845 -0.000891767 0.001735263 0.001209863 -0.001336756 0.002288193 0.000041684 0.001277150 0.000922842 -0.000688394 -0.000791394 0.001669051 -0.000195502 0.000189649 -0.001349441 0.000537513 0.000240855 0.000818646 0.000011974 0.001787838 0.000067142 0.000419474 -0.000574139 0.001980693 0.000255294 -0.001507145 -0.000550934 0.000071256 -0.001386027 0.000290608 0.000878286 -0.000272776 -0.000473342 -0.000777192 0.000473913 0.000511634 0.000768327 0.000502265 0.000486048 -0.000230110 0.000848341 0.000222579 -0.001738601 -0.000540146 -0.001232272 -0.001481326 -0.000617923 0.000158804 0.001229068 0.015128250 0.004572040 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1165.26042005719 -1165.26042090662 -0.000000849429 -1165.26042091175 -0.000000005135 -1165.26042091839 -0.000000006635 -1165.26042091945 -0.000000001060 -1165.26042091951 -0.000000000058 -1165.26042091944 0.000000000070 -1165.26042091948 -0.000000000042 -1165.26042091954 -0.000000000063 -1165.26042092 9 1.160506259526e+03 -7.421905523272e+03 2.743529025041e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323590392 LenY= 11323081310 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT91425.100S Thu Jan 20 14:12:52 2022 2.26668402e-01 -5.94504030e-01 -5.57059632e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1165.2604209 1.597E-9 6.883E-6 -9.1205107,8.2448899,0.8756208,-0.5933003,4.5976688,4.1827271 C01 [X(C18H23N3O4)] -0.4050848 -0.2149561 0.7105133 -0.000013902 0.000024444 -0.000003305 -0.000002507 0.000003925 -0.000005891 -0.000016641 -0.000005053 0.000015775 -0.000010026 0.000005348 -0.000011752 -0.000004198 0.000005111 0.000006747 -0.000000662 0.000004146 0.000004958 0.000014076 -0.000008666 0.000001893 -0.000003622 0.000008013 -0.000008891 0.000001198 -0.000002444 0.000007169 0.000012374 0.000000322 0.000004607 0.000030449 -0.000021277 -0.000019868 0.000003957 -0.000013416 0.000008811 0.000000541 0.000001761 -0.000005882 0.000010862 -0.000001895 -0.000001559 -0.000004984 -0.000018703 0.000002155 0.000005893 0.000016598 -0.000000022 -0.000011082 0.000005584 -0.000002250 -0.000003519 -0.000003751 0.000000710 -0.000001690 0.000011960 -0.000001984 -0.000002082 -0.000009794 0.000000693 0.000005203 -0.000000746 -0.000012961 -0.000001148 -0.000007451 0.000022299 -0.000001304 -0.000000074 -0.000004487 -0.000001981 0.000001944 0.000002317 0.000000271 0.000005096 0.000000922 -0.000001373 0.000001746 0.000001775 0.000001864 0.000001848 -0.000002426 -0.000001226 0.000001368 -0.000000876 -0.000001057 0.000001565 0.000002021 -0.000002894 -0.000000900 -0.000000254 0.000001183 -0.000002142 0.000001655 0.000001618 0.000000993 -0.000000413 -0.000002695 0.000000109 0.000001918 -0.000000821 -0.000000066 0.000001535 0.000000923 0.000001314 0.000002412 -0.000003021 -0.000002330 0.000000515 -0.000000553 -0.000005046 0.000001641 0.000001309 -0.000002101 -0.000003235 0.000001550 0.000000492 -0.000000387 -0.000000092 0.000002876 -0.000000770 0.000000608 -0.000000929 -0.000001625 0.000001549 0.000001233 -0.000000714 -0.000002030 0.000002568 -0.000000084 0.000002170 -0.000000469 -0.000003743 -0.000000877 0.000000484 0.000000616 0.000000554 -0.000001346 -0.000000675 -0.000000977 -0.000001011 -0.000001021 -0.000001188 -0.000001237 0.000001932 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-ESTREMERA PAULAPLA Optimization pefurazoate CONF1456 gas EM64L-G16RevC.01 138 C1[X(C18H23N3O4)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization pefurazoate CONF1456 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/gas/CONF1456/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 1.3413 1.4574 1.3723 1.366 1.2065 1.213 1.4778 1.4851 1.375 1.4271 1.39 1.3871 1.305 1.3856 1.5348 1.5346 1.0872 1.5317 1.0946 1.0921 1.486 1.0909 1.0892 1.0927 1.0944 1.0922 1.3589 1.5208 1.0905 1.0909 1.5302 1.0932 1.096 1.4344 1.0778 1.5044 1.0992 1.0965 1.3634 1.0758 1.0778 1.3583 1.0783 1.0764 1.0785 1.3322 1.0887 1.0843 1.0846 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 11 14 8 8 10 12 12 19 20 5 5 5 9 9 11 8 8 8 13 13 27 5 5 5 14 14 29 1 1 3 4 4 5 9 9 9 31 31 32 2 2 10 1 1 1 16 16 34 15 15 15 18 18 36 14 14 21 16 16 16 24 24 39 6 6 23 6 6 7 17 17 22 2 2 21 7 7 19 18 18 25 24 24 47 1 2 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 15 22 10 12 12 19 20 20 23 9 11 26 11 26 26 13 27 28 27 28 28 14 29 30 29 30 30 3 8 8 5 6 6 31 32 33 32 33 33 10 17 17 16 34 35 34 35 35 18 36 37 36 37 37 21 38 38 24 39 40 39 40 40 23 41 41 7 42 42 22 43 43 21 44 44 19 45 45 25 46 46 47 48 48 117.7298 107.0598 117.5768 122.825 114.7928 123.6364 129.1763 106.3525 105.8104 112.7586 108.2474 107.7256 111.8986 108.552 107.4445 112.1249 107.364 109.8055 110.2471 109.6875 107.4816 111.8668 110.068 107.3239 109.2537 109.419 108.8475 124.8457 110.8522 124.2994 123.9119 120.0621 115.983 111.1522 111.2996 110.5939 108.2864 107.596 107.7642 116.6788 109.8587 133.4416 111.8718 108.5724 103.7382 111.3188 111.3969 109.6481 113.1398 109.4631 106.4067 110.2643 110.1225 107.2118 106.5456 125.4846 127.9443 115.8222 109.7364 109.2499 107.9122 108.32 105.2716 105.5637 120.9865 133.4445 111.5594 121.9172 126.5209 106.2776 127.4483 126.2728 110.257 115.7287 134.0055 110.6883 121.3243 127.9869 127.1548 114.4586 118.3865 120.9994 122.6211 116.3794 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 15 15 11 11 11 22 22 14 14 10 10 10 12 12 12 8 8 8 12 12 12 8 8 10 10 19 19 20 20 12 12 20 20 12 12 19 19 23 23 20 20 5 5 5 11 11 11 26 26 26 5 5 9 9 26 26 8 8 8 27 27 27 28 28 28 5 5 29 29 30 30 2 2 10 10 1 1 1 34 34 34 35 35 35 15 15 15 36 36 36 37 37 37 14 14 38 38 16 16 39 39 40 40 6 6 41 41 17 17 43 43 18 18 46 46 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 24 24 24 24 11 11 15 15 15 14 14 22 22 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 19 19 19 19 20 20 20 20 20 20 23 23 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 24 24 24 24 24 24 23 23 23 23 22 22 22 22 25 25 25 25 3 8 16 34 35 10 17 21 44 9 11 26 9 11 26 14 29 30 14 29 30 4 6 4 6 4 5 4 5 23 41 23 41 7 42 7 42 6 42 19 45 13 27 28 13 27 28 13 27 28 1 3 1 3 1 3 31 32 33 31 32 33 31 32 33 2 17 2 17 2 17 21 38 21 38 18 36 37 18 36 37 18 36 37 24 39 40 24 39 40 24 39 40 22 43 22 43 25 46 25 46 25 46 7 45 7 45 2 44 2 44 47 48 47 48 1.2356 -178.1961 87.735 -35.5057 -152.0769 -178.7618 -0.2042 -0.0387 179.0363 -58.9008 65.4447 -178.6572 95.2411 -140.4133 -24.5153 -133.0379 105.3011 -13.0078 70.7727 -50.8883 -169.1972 -143.5542 38.8378 11.2418 -166.3663 26.8301 -155.4634 -141.2354 36.471 -171.9811 7.2922 -1.5983 177.675 170.9689 -8.4957 1.3053 -178.1593 -0.4373 178.9972 -0.6298 179.6019 -172.3319 -51.0972 65.4632 65.3517 -173.4136 -56.8532 -53.0537 68.181 -175.2586 87.1531 -92.2823 -147.9893 32.5752 -28.9277 151.6369 -62.9376 57.8562 177.613 177.5016 -61.7047 58.0521 59.3345 -179.8718 -60.1149 74.0341 -104.0973 -163.8374 18.0312 -44.7618 137.1069 0.3521 -177.9304 178.5769 0.2943 58.2813 -65.1204 179.335 179.9548 56.5531 -58.9915 -57.3222 179.2761 63.7315 169.0449 46.592 -68.3495 -67.996 169.5511 54.6096 50.1166 -72.3363 172.7222 -0.3656 -179.9674 177.861 -1.7407 -0.5702 179.393 122.8428 -57.194 -123.6657 56.2976 1.4078 -178.8432 -177.7341 2.0149 0.2493 -178.5921 179.8572 1.0157 -179.6293 0.4741 0.4087 -179.4879 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00139 0.00215 0.00233 0.00252 0.00325 0.00372 0.00400 0.00478 0.00623 0.00715 0.01027 0.01103 0.01184 0.01234 0.01312 0.01463 0.01966 0.02052 0.02185 0.02500 0.02572 0.03065 0.03277 0.03677 0.03780 0.03826 0.03877 0.03927 0.03985 0.04137 0.04283 0.04575 0.04610 0.04648 0.04700 0.04960 0.05052 0.05117 0.05357 0.05486 0.05635 0.05827 0.05951 0.06192 0.06932 0.07133 0.07189 0.08382 0.08879 0.09110 0.09367 0.09852 0.09862 0.10028 0.10512 0.10640 0.10698 0.10929 0.11358 0.11441 0.11885 0.12215 0.13376 0.13433 0.13531 0.14110 0.14198 0.15907 0.16212 0.16421 0.17786 0.18000 0.19184 0.19650 0.20549 0.21088 0.21187 0.21544 0.22107 0.22334 0.23314 0.23463 0.23610 0.23890 0.24560 0.24674 0.25561 0.27725 0.28270 0.29256 0.30400 0.30780 0.31463 0.31611 0.31761 0.31967 0.32651 0.32800 0.32841 0.32963 0.33104 0.33203 0.33459 0.33650 0.33837 0.33945 0.34014 0.34279 0.34306 0.34522 0.34694 0.35078 0.35093 0.35598 0.35612 0.36394 0.36585 0.36956 0.37126 0.37177 0.37500 0.37656 0.37878 0.38162 0.39104 0.42759 0.43202 0.44377 0.45227 0.46306 0.46690 0.54439 0.57999 0.61894 0.63547 0.82914 0.85896 1.02878 Angle between quadratic step and forces= 79.23 degrees. 1 2 0.00030626 0.00000007 0.00000004 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 2.53462 2.75407 2.59332 2.58143 2.27988 2.29232 2.79260 2.80640 2.59832 2.69692 2.62670 2.62115 2.46610 2.61846 2.90039 2.89992 2.05453 2.89445 2.06840 2.06385 2.80820 2.06158 2.05828 2.06494 2.06809 2.06396 2.56789 2.87386 2.06077 2.06159 2.89159 2.06583 2.07121 2.71061 2.03671 2.84296 2.07710 2.07206 2.57640 2.03295 2.03673 2.56680 2.03778 2.03405 2.03814 2.51756 2.05725 2.04903 2.04955 2.05477 1.86855 2.05210 2.14370 2.00351 2.15786 2.25455 1.85620 1.84674 1.96801 1.88927 1.88017 1.95300 1.89459 1.87526 1.95695 1.87386 1.91647 1.92417 1.91441 1.87591 1.95244 1.92105 1.87316 1.90684 1.90972 1.89975 2.17897 1.93474 2.16943 2.16267 2.09548 2.02429 1.93997 1.94254 1.93023 1.88995 1.87790 1.88084 2.03643 1.91740 2.32899 1.95253 1.89495 1.81057 1.94288 1.94424 1.91372 1.97466 1.91049 1.85715 1.92447 1.92200 1.87120 1.85957 2.19012 2.23305 2.02148 1.91526 1.90677 1.88342 1.89054 1.83734 1.84243 2.11161 2.32905 1.94708 2.12786 2.20821 1.85489 2.22439 2.20388 1.92435 2.01985 2.33884 1.93188 2.11751 2.23379 2.21927 1.99768 2.06624 2.11184 2.14014 2.03120 0.02157 -3.11011 1.53126 -0.61969 -2.65424 -3.11998 -0.00356 -0.00067 3.12477 -1.02801 1.14223 -3.11816 1.66227 -2.45067 -0.42787 -2.32195 1.83785 -0.22703 1.23522 -0.88817 -2.95305 -2.50549 0.67785 0.19621 -2.90364 0.46827 -2.71335 -2.46502 0.63654 -3.00164 0.12727 -0.02790 3.10101 2.98397 -0.14828 0.02278 -3.10947 -0.00763 3.12409 -0.01099 3.13464 -3.00776 -0.89182 1.14255 1.14060 -3.02664 -0.99228 -0.92596 1.18998 -3.05884 1.52111 -1.61063 -2.58290 0.56854 -0.50488 2.64656 -1.09847 1.00978 3.09993 3.09799 -1.07695 1.01320 1.03558 -3.13935 -1.04920 1.29214 -1.81684 -2.85950 0.31470 -0.78124 2.39297 0.00615 -3.10547 3.11675 0.00514 1.01720 -1.13657 3.12999 3.14080 0.98704 -1.02960 -1.00046 3.12896 1.11232 2.95039 0.81318 -1.19292 -1.18675 2.95922 0.95312 0.87470 -1.26251 3.01457 -0.00638 -3.14102 3.10426 -0.03038 -0.00995 3.13100 2.14401 -0.99822 -2.15837 0.98258 0.02457 -3.12140 -3.10204 0.03517 0.00435 -3.11702 3.13910 0.01773 -3.13512 0.00827 0.00713 -3.13265 -0.00003 0.00001 -0.00000 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 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-0.00003 -0.00001 -0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00002 -0.00002 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00004 -0.00001 0.00002 0.00003 -0.00006 -0.00002 0.00002 0.00001 -0.00003 -0.00003 -0.00001 0.00004 0.00001 -0.00000 -0.00000 -0.00000 -0.00002 0.00002 -0.00005 -0.00001 0.00007 -0.00004 -0.00001 -0.00002 0.00002 0.00004 0.00001 0.00003 0.00002 -0.00000 0.00000 -0.00002 -0.00003 -0.00001 0.00003 -0.00003 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00003 0.00003 -0.00001 0.00004 -0.00004 0.00002 0.00000 -0.00002 -0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00005 0.00000 0.00001 0.00002 -0.00013 0.00001 0.00004 -0.00011 0.00004 0.00004 0.00005 0.00029 0.00028 0.00030 0.00001 -0.00005 -0.00003 -0.00025 -0.00030 -0.00028 -0.00028 -0.00031 -0.00003 -0.00007 -0.00001 0.00002 0.00032 0.00035 0.00025 0.00019 -0.00001 -0.00008 -0.00026 -0.00029 0.00003 -0.00000 -0.00003 0.00000 0.00002 -0.00002 0.00013 0.00011 0.00011 0.00012 0.00010 0.00009 0.00014 0.00011 0.00011 -0.00016 -0.00022 -0.00014 -0.00020 -0.00017 -0.00023 0.00038 0.00039 0.00041 0.00041 0.00041 0.00043 0.00040 0.00040 0.00042 0.00045 0.00026 0.00048 0.00029 0.00044 0.00025 -0.00006 0.00004 0.00012 0.00022 -0.00017 -0.00020 -0.00017 -0.00020 -0.00023 -0.00020 -0.00014 -0.00018 -0.00015 -0.00002 -0.00002 -0.00002 0.00003 0.00002 0.00002 -0.00002 -0.00003 -0.00003 0.00008 -0.00002 -0.00002 -0.00012 0.00007 0.00007 0.00008 0.00007 0.00008 0.00007 -0.00000 0.00004 0.00008 0.00012 -0.00007 0.00011 0.00002 0.00020 -0.00001 -0.00003 -0.00001 -0.00002 -0.00008 0.00007 -0.00000 -0.00003 0.00003 0.00003 -0.00005 -0.00003 -0.00003 0.00002 0.00002 0.00003 0.00002 0.00002 0.00001 0.00005 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 -0.00005 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00002 0.00009 -0.00001 -0.00003 -0.00001 -0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00002 -0.00002 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00004 -0.00001 0.00002 0.00003 -0.00006 -0.00002 0.00002 0.00001 -0.00003 -0.00003 -0.00001 0.00004 0.00001 -0.00000 -0.00000 -0.00000 -0.00002 0.00002 -0.00005 -0.00001 0.00007 -0.00004 -0.00001 -0.00002 0.00002 0.00004 0.00001 0.00003 0.00002 -0.00000 0.00000 -0.00002 -0.00003 -0.00001 0.00003 -0.00003 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00003 0.00003 -0.00001 0.00004 -0.00004 0.00002 0.00000 -0.00002 -0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00005 0.00000 0.00001 0.00002 -0.00013 0.00001 0.00004 -0.00011 0.00004 0.00004 0.00005 0.00029 0.00028 0.00030 0.00001 -0.00005 -0.00003 -0.00025 -0.00030 -0.00028 -0.00028 -0.00031 -0.00003 -0.00007 -0.00001 0.00002 0.00032 0.00035 0.00025 0.00019 -0.00001 -0.00008 -0.00026 -0.00029 0.00003 -0.00000 -0.00003 0.00000 0.00002 -0.00002 0.00013 0.00011 0.00011 0.00012 0.00010 0.00009 0.00014 0.00011 0.00011 -0.00016 -0.00022 -0.00014 -0.00020 -0.00017 -0.00023 0.00038 0.00039 0.00041 0.00041 0.00041 0.00043 0.00040 0.00040 0.00042 0.00045 0.00026 0.00048 0.00029 0.00044 0.00025 -0.00006 0.00004 0.00012 0.00022 -0.00017 -0.00020 -0.00017 -0.00020 -0.00023 -0.00020 -0.00014 -0.00018 -0.00015 -0.00002 -0.00002 -0.00002 0.00003 0.00002 0.00002 -0.00002 -0.00003 -0.00003 0.00008 -0.00002 -0.00002 -0.00012 0.00007 0.00007 0.00008 0.00007 0.00008 0.00007 -0.00000 0.00004 0.00008 0.00012 -0.00007 0.00011 0.00002 0.00020 -0.00001 -0.00003 -0.00001 -0.00002 2.53455 2.75414 2.59332 2.58140 2.27991 2.29235 2.79255 2.80637 2.59829 2.69695 2.62672 2.62117 2.46612 2.61848 2.90040 2.89997 2.05453 2.89444 2.06841 2.06385 2.80822 2.06159 2.05828 2.06495 2.06809 2.06397 2.56791 2.87381 2.06077 2.06159 2.89159 2.06584 2.07123 2.71062 2.03671 2.84295 2.07710 2.07207 2.57640 2.03295 2.03672 2.56682 2.03778 2.03405 2.03814 2.51755 2.05725 2.04904 2.04955 2.05475 1.86856 2.05212 2.14379 2.00350 2.15783 2.25454 1.85620 1.84672 1.96802 1.88929 1.88017 1.95298 1.89457 1.87526 1.95695 1.87384 1.91647 1.92416 1.91443 1.87591 1.95248 1.92104 1.87317 1.90686 1.90966 1.89973 2.17899 1.93475 2.16941 2.16264 2.09547 2.02433 1.93998 1.94254 1.93022 1.88995 1.87788 1.88086 2.03637 1.91739 2.32906 1.95249 1.89494 1.81055 1.94290 1.94429 1.91373 1.97469 1.91051 1.85714 1.92448 1.92198 1.87117 1.85957 2.19015 2.23302 2.02145 1.91527 1.90678 1.88343 1.89055 1.83733 1.84243 2.11162 2.32904 1.94709 2.12785 2.20820 1.85489 2.22436 2.20391 1.92434 2.01989 2.33880 1.93189 2.11751 2.23377 2.21927 1.99769 2.06623 2.11183 2.14016 2.03120 0.02157 -3.11016 1.53127 -0.61968 -2.65422 -3.12011 -0.00355 -0.00064 3.12467 -1.02797 1.14226 -3.11810 1.66256 -2.45039 -0.42757 -2.32194 1.83780 -0.22706 1.23497 -0.88847 -2.95333 -2.50577 0.67753 0.19617 -2.90371 0.46826 -2.71333 -2.46471 0.63689 -3.00138 0.12746 -0.02791 3.10093 2.98371 -0.14857 0.02281 -3.10947 -0.00766 3.12409 -0.01097 3.13462 -3.00763 -0.89170 1.14266 1.14072 -3.02654 -0.99218 -0.92583 1.19010 -3.05873 1.52095 -1.61085 -2.58304 0.56835 -0.50506 2.64633 -1.09809 1.01017 3.10034 3.09839 -1.07654 1.01363 1.03598 -3.13895 -1.04878 1.29259 -1.81658 -2.85902 0.31500 -0.78080 2.39322 0.00609 -3.10543 3.11688 0.00535 1.01703 -1.13677 3.12981 3.14061 0.98681 -1.02980 -1.00060 3.12878 1.11218 2.95037 0.81316 -1.19295 -1.18673 2.95925 0.95314 0.87468 -1.26253 3.01454 -0.00630 -3.14104 3.10424 -0.03050 -0.00988 3.13106 2.14409 -0.99815 -2.15830 0.98265 0.02457 -3.12136 -3.10197 0.03528 0.00428 -3.11691 3.13912 0.01793 -3.13514 0.00825 0.00713 -3.13267 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000005 0.001593 0.000306 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.527838e-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 1.3413 1.4574 1.3723 1.366 1.2065 1.213 1.4778 1.4851 1.375 1.4271 1.39 1.3871 1.305 1.3856 1.5348 1.5346 1.0872 1.5317 1.0946 1.0921 1.486 1.0909 1.0892 1.0927 1.0944 1.0922 1.3589 1.5208 1.0905 1.0909 1.5302 1.0932 1.096 1.4344 1.0778 1.5044 1.0992 1.0965 1.3634 1.0758 1.0778 1.3583 1.0783 1.0764 1.0785 1.3322 1.0887 1.0843 1.0846 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 11 14 8 8 10 12 12 19 20 5 5 5 9 9 11 8 8 8 13 13 27 5 5 5 14 14 29 1 1 3 4 4 5 9 9 9 31 31 32 2 2 10 1 1 1 16 16 34 15 15 15 18 18 36 14 14 21 16 16 16 24 24 39 6 6 23 6 6 7 17 17 22 2 2 21 7 7 19 18 18 25 24 24 47 1 2 5 5 5 6 6 6 7 8 8 8 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105.2716 105.5637 120.9865 133.4445 111.5594 121.9172 126.5209 106.2776 127.4483 126.2728 110.257 115.7287 134.0055 110.6883 121.3243 127.9869 127.1548 114.4586 118.3865 120.9994 122.6211 116.3794 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 15 15 11 11 11 22 22 14 14 10 10 10 12 12 12 8 8 8 12 12 12 8 8 10 10 19 19 20 20 12 12 20 20 12 12 19 19 23 23 20 20 5 5 5 11 11 11 26 26 26 5 5 9 9 26 26 8 8 8 27 27 27 28 28 28 5 5 29 29 30 30 2 2 10 10 1 1 1 34 34 34 35 35 35 15 15 15 36 36 36 37 37 37 14 14 38 38 16 16 39 39 40 40 6 6 41 41 17 17 43 43 18 18 46 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 24 24 24 11 11 15 15 15 14 14 22 22 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 19 19 19 19 20 20 20 20 20 20 23 23 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 24 24 24 24 24 24 23 23 23 23 22 22 22 22 25 25 25 3 8 16 34 35 10 17 21 44 9 11 26 9 11 26 14 29 30 14 29 30 4 6 4 6 4 5 4 5 23 41 23 41 7 42 7 42 6 42 19 45 13 27 28 13 27 28 13 27 28 1 3 1 3 1 3 31 32 33 31 32 33 31 32 33 2 17 2 17 2 17 21 38 21 38 18 36 37 18 36 37 18 36 37 24 39 40 24 39 40 24 39 40 22 43 22 43 25 46 25 46 25 46 7 45 7 45 2 44 2 44 47 48 47 1.2356 -178.1961 87.735 -35.5057 -152.0769 -178.7618 -0.2042 -0.0387 179.0363 -58.9008 65.4447 -178.6572 95.2411 -140.4133 -24.5153 -133.0379 105.3011 -13.0078 70.7727 -50.8883 -169.1972 -143.5542 38.8378 11.2418 -166.3663 26.8301 -155.4634 -141.2354 36.471 -171.9811 7.2922 -1.5983 177.675 170.9689 -8.4957 1.3053 -178.1593 -0.4373 178.9972 -0.6298 179.6019 -172.3319 -51.0972 65.4632 65.3517 -173.4136 -56.8532 -53.0537 68.181 -175.2586 87.1531 -92.2823 -147.9893 32.5752 -28.9277 151.6369 -62.9376 57.8562 177.613 177.5016 -61.7047 58.0521 59.3345 -179.8718 -60.1149 74.0341 -104.0973 -163.8374 18.0312 -44.7618 137.1069 0.3521 -177.9304 178.5769 0.2943 58.2813 -65.1204 179.335 179.9548 56.5531 -58.9915 -57.3222 179.2761 63.7315 169.0449 46.592 -68.3495 -67.996 169.5511 54.6096 50.1166 -72.3363 172.7222 -0.3656 -179.9674 177.861 -1.7407 -0.5702 179.393 122.8428 -57.194 -123.6657 56.2976 1.4078 -178.8432 -177.7341 2.0149 0.2493 -178.5921 179.8572 1.0157 -179.6293 0.4741 0.4087 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2352.6678183112 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 -0.0580005261 0.000000 3.893853 0.000000 2.259135 3.713713 0.000000 5.143654 4.181306 5.461904 0.000000 3.080634 3.086120 3.200253 2.285415 0.000000 3.959019 4.750322 5.103185 2.289689 2.376274 0.000000 4.332473 6.118036 6.173676 4.433845 4.250951 2.226489 0.000000 2.370487 3.979737 2.428381 3.564465 1.477780 2.924595 4.319472 0.000000 3.647668 5.007959 2.897561 4.194197 2.508856 3.974502 5.494653 1.534822 0.000000 3.924094 2.433693 3.288189 2.705858 1.485085 3.702051 5.648049 2.534020 3.069778 0.000000 1.341265 3.607183 1.206459 4.711797 2.441086 4.007677 4.970869 1.534569 2.543121 3.043435 0.000000 4.003616 3.839388 4.540326 1.213044 1.374971 1.427150 3.607197 2.505447 3.401710 2.410095 3.655692 0.000000 3.996492 6.232158 3.338883 5.581742 3.860477 4.930978 5.992704 2.544111 1.531676 4.534917 3.091847 4.691267 0.000000 4.378066 1.372328 4.035843 3.094699 2.461239 4.216241 5.975224 3.673768 4.489634 1.486037 3.827133 3.027408 5.899874 0.000000 1.457391 4.293934 2.725385 6.417326 4.367217 5.299631 5.400158 3.741819 4.881256 4.942937 2.396264 5.332560 5.062980 5.133195 0.000000 2.467407 3.544333 3.358261 6.495527 4.660060 5.709215 5.937687 4.489847 5.727962 4.929826 3.206383 5.572895 6.206766 4.677418 1.520782 0.000000 5.601864 2.235345 5.391598 3.277180 3.518143 4.805670 6.565395 4.880598 5.654777 2.613784 5.154979 3.639822 7.121108 1.358868 6.320035 5.696292 0.000000 2.985022 3.476275 4.396187 6.064523 4.657587 5.193741 5.198957 4.821864 6.256861 5.071577 3.909908 5.229068 6.908316 4.559917 2.546200 1.530165 5.328722 0.000000 5.232933 6.028777 6.423849 2.853028 3.647797 1.389992 2.261318 4.132116 4.935913 4.886129 5.319600 2.483241 5.766848 5.387546 6.563023 7.012840 5.768865 6.385449 0.000000 3.304839 4.886955 4.992122 3.534523 2.998288 1.387050 1.305005 3.163054 4.465358 4.382769 3.806622 2.541975 5.152288 4.738183 4.494994 4.974754 5.443527 4.364001 2.222977 0.000000 5.934092 2.235138 5.903499 4.461380 4.498230 5.633099 7.063961 5.757332 6.710880 3.714911 5.720438 4.677470 8.095833 2.239231 6.366137 5.432834 1.434392 4.914480 6.627451 5.995385 0.000000 4.999550 1.366032 5.014441 4.857901 4.252053 5.564167 6.784141 5.269821 6.338340 3.590388 4.904059 4.728784 7.585575 2.202102 5.214860 4.163298 2.234867 3.770891 6.728507 5.661499 1.358291 0.000000 5.373957 6.720046 6.941887 4.105138 4.544524 2.192670 1.385632 4.787977 5.727862 5.894296 5.760516 3.565273 6.318160 6.305804 6.577905 7.097513 6.735460 6.361013 1.363372 2.146707 7.407918 7.365542 0.000000 4.445928 3.808914 5.569682 6.827331 5.713385 6.256795 6.294152 6.112618 7.525074 5.873825 5.234147 6.186976 8.290092 5.014658 3.905594 2.571022 5.482287 1.504431 7.384174 5.525495 4.685870 3.558217 7.381950 0.000000 5.246618 4.180854 5.959693 7.740583 6.537596 7.390257 7.577319 6.914895 8.218376 6.450456 5.881772 7.156505 8.972336 5.504708 4.486306 2.992282 5.929060 2.541491 8.575024 6.740464 4.967371 3.765257 8.653182 1.332233 0.000000 2.416005 4.700238 3.215873 3.760940 2.084271 2.448629 3.455825 1.087211 2.144652 3.429643 2.130081 2.598782 2.712446 4.440973 3.858152 4.771386 5.550456 4.928536 3.518910 2.464050 6.378812 5.901769 3.963300 6.301631 7.245831 0.000000 4.455553 5.467585 3.925962 3.736446 2.660935 3.739570 5.440843 2.134584 1.094551 3.260313 3.463728 3.144955 2.168973 4.708360 5.787596 6.573140 5.699829 6.922861 4.466656 4.512783 6.894902 6.726171 5.403965 8.150369 8.916505 2.495172 0.000000 4.050962 4.754542 2.678614 4.504779 2.807695 4.720182 6.383303 2.164339 1.092140 2.805773 2.760395 3.878810 2.160070 4.224188 5.109849 5.787640 5.397036 6.451606 5.755542 5.259740 6.453007 6.086148 6.636163 7.609385 8.148686 3.048799 1.763239 0.000000 4.902120 3.324380 4.140790 2.518183 2.123084 4.036299 6.164831 3.153390 3.277010 1.090941 3.943614 2.632197 4.799242 2.113677 5.988802 6.020298 2.798381 6.128915 5.011349 4.975872 4.124553 4.307343 6.178198 6.882864 7.448455 3.992286 3.154244 2.939287 0.000000 3.731982 2.615907 2.505335 3.744610 2.086898 4.460077 6.253419 2.522019 2.817089 1.089193 2.635583 3.298791 4.135243 2.114455 4.592770 4.657598 3.355035 5.125662 5.704366 4.964408 4.268812 3.893565 6.630333 5.981236 6.408739 3.575532 3.300978 2.264847 1.773195 0.000000 3.646690 6.156257 2.794494 6.216155 4.231983 5.483993 6.372085 2.830522 2.178983 4.804869 2.790549 5.248805 1.092721 6.051173 4.457612 5.665201 7.352975 6.560161 6.454186 5.490231 8.185080 7.512098 6.899706 7.942979 8.525449 3.086824 3.081585 2.507796 5.243450 4.219299 0.000000 4.063787 6.719368 3.997217 5.684573 4.130967 4.649731 5.396857 2.793726 2.182082 5.088641 3.470238 4.726249 1.094385 6.400938 5.194030 6.445017 7.582286 7.002018 5.320352 4.752323 8.538661 8.036479 5.699791 8.443779 9.246222 2.512744 2.535427 3.077474 5.378204 4.861343 1.772613 0.000000 5.063617 7.035106 4.147262 6.192845 4.666473 5.767253 6.923351 3.491591 2.171587 5.164819 4.083079 5.439633 1.092201 6.596614 6.078926 7.200819 7.770855 7.952810 6.489248 6.123010 8.827694 8.391449 7.115857 9.308574 9.942480 3.714356 2.500822 2.504132 5.243722 4.721976 1.763101 1.766337 0.000000 2.079809 4.772297 2.418913 7.017804 4.826082 6.032631 6.276349 4.007378 4.858868 5.247949 2.525691 5.942920 4.842231 5.581948 1.090513 2.169762 6.842332 3.494834 7.309586 5.345546 6.947170 5.773731 7.398627 4.724528 5.078859 4.256553 5.870585 4.955961 6.249462 4.683785 4.051174 5.105751 5.764631 0.000000 2.017256 5.184284 3.689986 6.974224 5.047627 5.546520 5.198790 4.357025 5.526293 5.816735 3.199082 5.842562 5.536898 6.005149 1.090946 2.171060 7.135690 2.796282 6.687994 4.523830 7.141686 6.010291 6.478953 4.152105 4.845999 4.211145 6.378742 5.908175 6.844906 5.560717 4.947923 5.468301 6.573991 1.783096 0.000000 2.759275 2.789425 2.911690 6.190135 4.336984 5.784950 6.400577 4.310657 5.422155 4.291813 3.034477 5.376115 6.058632 3.974255 2.148427 1.093192 5.018433 2.166841 7.146905 5.296436 4.778931 3.487898 7.432161 2.901638 3.068040 4.829132 6.270414 5.291729 5.362483 3.915572 5.539489 6.466847 6.980185 2.478991 3.065968 0.000000 3.378015 4.420422 4.101197 7.585013 5.740628 6.770758 6.838760 5.496219 6.658919 5.945511 4.123625 6.668710 7.007105 5.638794 2.110846 1.096035 6.607364 2.167176 8.052188 5.961770 6.200838 4.874418 8.057248 2.769887 2.824258 5.760526 7.557005 6.673202 7.031438 5.590205 6.349960 7.251933 7.973830 2.448617 2.481432 1.762229 0.000000 6.362145 3.272005 6.115993 3.036391 3.884984 4.953492 6.854323 5.310967 5.915960 3.013064 5.835921 3.736433 7.433138 2.169895 7.212952 6.695171 1.077780 6.294314 5.717933 5.808786 2.262807 3.282822 6.806156 6.480230 6.973316 5.939816 5.765738 5.674970 2.803544 3.866695 7.800642 7.874379 7.991209 7.729202 8.005940 6.038957 7.637982 0.000000 3.163038 4.468548 4.968087 6.506120 5.159188 5.272939 4.810886 5.169907 6.638045 5.815207 4.330551 5.593367 7.132914 5.434621 2.698592 2.164592 6.195771 1.099151 6.340507 4.211288 5.837702 4.779490 6.083413 2.118633 3.230019 5.048909 7.280038 6.983811 6.853517 5.911862 6.789246 7.066082 8.211008 3.724614 2.499630 3.067105 2.583502 7.100422 0.000000 2.730511 2.834588 4.155230 4.987303 3.738123 4.206434 4.466706 4.118615 5.599744 4.220301 3.499705 4.189384 6.416898 3.714172 2.855806 2.156387 4.460705 1.096489 5.411273 3.520496 4.218781 3.242350 5.510927 2.121936 3.237049 4.231155 6.147518 5.836832 5.236111 4.451211 6.229330 6.501345 7.451826 3.833970 3.231288 2.459246 3.064537 5.363848 1.745083 0.000000 6.064336 6.460872 6.993851 2.698746 4.026601 2.151540 3.322005 4.643745 5.204358 5.075553 5.969029 2.750502 6.122152 5.621484 7.435377 7.847877 5.853270 7.251885 1.075793 3.244102 6.844286 7.129662 2.243498 8.187487 9.334121 4.171981 4.537566 5.953376 4.968069 5.958068 6.922648 5.741108 6.707599 8.128544 7.643144 7.874252 8.912471 5.604323 7.295854 6.231019 0.000000 2.360566 4.273435 4.241877 3.960093 2.851883 2.160158 2.130437 2.867654 4.333523 4.131976 3.081744 2.868695 4.979310 4.394399 3.451895 3.910103 5.249599 3.378117 3.251016 1.077791 5.650556 5.093072 3.199618 4.645922 5.823969 2.337968 4.633697 5.020330 4.919164 4.548015 5.110249 4.702467 6.023616 4.351867 3.515592 4.290781 4.888157 5.799380 3.257401 2.616997 4.222833 0.000000 6.927671 3.274686 6.967874 5.187672 5.501479 6.428197 7.767971 6.798666 7.754956 4.740347 6.779644 5.536837 9.155576 3.285697 7.301043 6.270754 2.258613 5.625020 7.305769 6.790322 1.078348 2.177366 8.055872 5.157257 5.349039 7.376930 7.887598 7.499403 5.047108 5.321083 9.260819 9.579108 9.879572 7.914562 8.029368 5.659894 6.962020 2.752927 6.509204 4.990082 7.469308 6.500023 0.000000 5.175838 2.073939 5.320957 5.807567 5.025459 6.246348 7.195992 5.876469 7.018725 4.482845 5.270456 5.563043 8.149291 3.194463 5.096874 3.820621 3.304131 3.401544 7.431884 6.130395 2.243871 1.076373 7.922912 2.845689 2.802358 6.455985 7.511413 6.779603 5.287191 4.643650 7.953700 8.580206 9.001016 5.658666 5.830659 3.220942 4.334688 4.337251 4.429411 3.175200 7.931175 5.439961 2.745749 0.000000 6.353150 7.768239 7.973557 5.006426 5.605417 3.248426 2.153393 5.807462 6.664202 6.944227 6.785753 4.583184 7.152338 7.344116 7.512184 8.056893 7.702353 7.266340 2.198203 3.168258 8.354164 8.359058 1.078539 8.244270 9.541562 4.935345 6.277719 7.606958 7.174640 7.691929 7.764844 6.442837 7.897375 8.338316 7.318788 8.447461 8.980075 7.712472 6.895378 6.460802 2.767972 4.183307 8.940810 8.897497 0.000000 5.083620 4.279620 6.388504 6.833307 6.050631 6.251392 6.140606 6.597666 8.065109 6.287044 5.915818 6.291606 8.896898 5.334531 4.728730 3.532997 5.591615 2.191960 7.240109 5.517721 4.723528 3.826972 7.164017 1.088651 2.083035 6.688513 8.581866 8.223077 7.230999 6.562487 8.648973 8.971274 9.929678 5.639360 4.856828 3.887860 3.796794 6.506985 2.492324 2.491981 8.029136 4.779891 5.033020 3.193517 7.949673 0.000000 6.301831 4.866833 6.980587 8.411589 7.401200 8.185624 8.357427 7.890325 9.195142 7.232156 6.915758 7.933158 10.006861 6.146448 5.567855 4.076581 6.368550 3.516604 9.314472 7.572068 5.229199 4.178258 9.389146 2.106778 1.084301 8.227537 9.852857 9.096827 8.177763 7.247232 9.582054 10.287777 10.968581 6.152926 5.890693 4.100603 3.853924 7.377573 4.114215 4.123731 10.039146 6.714059 5.399516 3.135865 10.242281 2.408418 0.000000 5.098328 4.211737 5.494997 8.025578 6.582602 7.709337 8.011370 6.807927 7.996363 6.400766 5.617030 7.384698 8.663658 5.582688 4.174782 2.693799 6.164757 2.839945 8.973963 7.088927 5.309381 4.009138 9.110813 2.123437 1.084573 7.231259 8.785448 7.835149 7.416134 6.176772 8.116409 9.022694 9.590540 4.553739 4.649532 2.611869 2.306837 7.238172 3.599088 3.603823 9.727512 6.105991 5.798171 3.087305 10.044161 3.070522 1.843105 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2510432 0.1805940 0.1678430 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 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 711 709 709 710 711 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.26042091939 -1165.26042092 1 1.160506259834e+03 -7.421905522073e+03 2.743529023535e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323590392 LenY= 11323081310 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 14851 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 144 IRICut= 360 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 77.75% of shell-pairs survive, threshold= 0.20 IRatSp=78. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 5.48D-14 1.00D-09 XBig12= 2.07D+02 4.62D+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= 6.04D+01 1.67D+00. 144 vectors produced by pass 2 Test12= 5.48D-14 1.00D-09 XBig12= 5.86D-01 6.97D-02. 144 vectors produced by pass 3 Test12= 5.48D-14 1.00D-09 XBig12= 2.83D-03 5.09D-03. 144 vectors produced by pass 4 Test12= 5.48D-14 1.00D-09 XBig12= 7.87D-06 2.63D-04. 126 vectors produced by pass 5 Test12= 5.48D-14 1.00D-09 XBig12= 1.28D-08 8.41D-06. 37 vectors produced by pass 6 Test12= 5.48D-14 1.00D-09 XBig12= 1.67D-11 3.21D-07. 3 vectors produced by pass 7 Test12= 5.48D-14 1.00D-09 XBig12= 2.13D-14 1.09D-08. InvSVY: IOpt=1 It= 1 EMax= 3.38D-14 Solved reduced A of dimension 886 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 237.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 259.456 -2.220 231.344 -4.028 -2.135 223.143 354.418 -25.123 351.190 -12.622 -11.190 345.390 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT62955.700S Thu Jan 20 16:24:14 2022 2.26668520e-01 -5.94503448e-01 -5.57059306e-01 2.59456446e+02 -2.22034818e+00 2.31343908e+02 -4.02824740e+00 -2.13484344e+00 2.23142704e+02 -1.7291 -0.0009 -0.0007 -0.0003 3.0294 3.7255 21.9999 30.6368 37.6880 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 20-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C18H23N3O4)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/gas/CONF1456/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction pefurazoate CONF1456 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2352.6678183112 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 -0.0580005261 0.000000 3.893853 0.000000 2.259135 3.713713 0.000000 5.143654 4.181306 5.461904 0.000000 3.080634 3.086120 3.200253 2.285415 0.000000 3.959019 4.750322 5.103185 2.289689 2.376274 0.000000 4.332473 6.118036 6.173676 4.433845 4.250951 2.226489 0.000000 2.370487 3.979737 2.428381 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6.565395 4.880598 5.654777 2.613784 5.154979 3.639822 7.121108 1.358868 6.320035 5.696292 0.000000 2.985022 3.476275 4.396187 6.064523 4.657587 5.193741 5.198957 4.821864 6.256861 5.071577 3.909908 5.229068 6.908316 4.559917 2.546200 1.530165 5.328722 0.000000 5.232933 6.028777 6.423849 2.853028 3.647797 1.389992 2.261318 4.132116 4.935913 4.886129 5.319600 2.483241 5.766848 5.387546 6.563023 7.012840 5.768865 6.385449 0.000000 3.304839 4.886955 4.992122 3.534523 2.998288 1.387050 1.305005 3.163054 4.465358 4.382769 3.806622 2.541975 5.152288 4.738183 4.494994 4.974754 5.443527 4.364001 2.222977 0.000000 5.934092 2.235138 5.903499 4.461380 4.498230 5.633099 7.063961 5.757332 6.710880 3.714911 5.720438 4.677470 8.095833 2.239231 6.366137 5.432834 1.434392 4.914480 6.627451 5.995385 0.000000 4.999550 1.366032 5.014441 4.857901 4.252053 5.564167 6.784141 5.269821 6.338340 3.590388 4.904059 4.728784 7.585575 2.202102 5.214860 4.163298 2.234867 3.770891 6.728507 5.661499 1.358291 0.000000 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4.708360 5.787596 6.573140 5.699829 6.922861 4.466656 4.512783 6.894902 6.726171 5.403965 8.150369 8.916505 2.495172 0.000000 4.050962 4.754542 2.678614 4.504779 2.807695 4.720182 6.383303 2.164339 1.092140 2.805773 2.760395 3.878810 2.160070 4.224188 5.109849 5.787640 5.397036 6.451606 5.755542 5.259740 6.453007 6.086148 6.636163 7.609385 8.148686 3.048799 1.763239 0.000000 4.902120 3.324380 4.140790 2.518183 2.123084 4.036299 6.164831 3.153390 3.277010 1.090941 3.943614 2.632197 4.799242 2.113677 5.988802 6.020298 2.798381 6.128915 5.011349 4.975872 4.124553 4.307343 6.178198 6.882864 7.448455 3.992286 3.154244 2.939287 0.000000 3.731982 2.615907 2.505335 3.744610 2.086898 4.460077 6.253419 2.522019 2.817089 1.089193 2.635583 3.298791 4.135243 2.114455 4.592770 4.657598 3.355035 5.125662 5.704366 4.964408 4.268812 3.893565 6.630333 5.981236 6.408739 3.575532 3.300978 2.264847 1.773195 0.000000 3.646690 6.156257 2.794494 6.216155 4.231983 5.483993 6.372085 2.830522 2.178983 4.804869 2.790549 5.248805 1.092721 6.051173 4.457612 5.665201 7.352975 6.560161 6.454186 5.490231 8.185080 7.512098 6.899706 7.942979 8.525449 3.086824 3.081585 2.507796 5.243450 4.219299 0.000000 4.063787 6.719368 3.997217 5.684573 4.130967 4.649731 5.396857 2.793726 2.182082 5.088641 3.470238 4.726249 1.094385 6.400938 5.194030 6.445017 7.582286 7.002018 5.320352 4.752323 8.538661 8.036479 5.699791 8.443779 9.246222 2.512744 2.535427 3.077474 5.378204 4.861343 1.772613 0.000000 5.063617 7.035106 4.147262 6.192845 4.666473 5.767253 6.923351 3.491591 2.171587 5.164819 4.083079 5.439633 1.092201 6.596614 6.078926 7.200819 7.770855 7.952810 6.489248 6.123010 8.827694 8.391449 7.115857 9.308574 9.942480 3.714356 2.500822 2.504132 5.243722 4.721976 1.763101 1.766337 0.000000 2.079809 4.772297 2.418913 7.017804 4.826082 6.032631 6.276349 4.007378 4.858868 5.247949 2.525691 5.942920 4.842231 5.581948 1.090513 2.169762 6.842332 3.494834 7.309586 5.345546 6.947170 5.773731 7.398627 4.724528 5.078859 4.256553 5.870585 4.955961 6.249462 4.683785 4.051174 5.105751 5.764631 0.000000 2.017256 5.184284 3.689986 6.974224 5.047627 5.546520 5.198790 4.357025 5.526293 5.816735 3.199082 5.842562 5.536898 6.005149 1.090946 2.171060 7.135690 2.796282 6.687994 4.523830 7.141686 6.010291 6.478953 4.152105 4.845999 4.211145 6.378742 5.908175 6.844906 5.560717 4.947923 5.468301 6.573991 1.783096 0.000000 2.759275 2.789425 2.911690 6.190135 4.336984 5.784950 6.400577 4.310657 5.422155 4.291813 3.034477 5.376115 6.058632 3.974255 2.148427 1.093192 5.018433 2.166841 7.146905 5.296436 4.778931 3.487898 7.432161 2.901638 3.068040 4.829132 6.270414 5.291729 5.362483 3.915572 5.539489 6.466847 6.980185 2.478991 3.065968 0.000000 3.378015 4.420422 4.101197 7.585013 5.740628 6.770758 6.838760 5.496219 6.658919 5.945511 4.123625 6.668710 7.007105 5.638794 2.110846 1.096035 6.607364 2.167176 8.052188 5.961770 6.200838 4.874418 8.057248 2.769887 2.824258 5.760526 7.557005 6.673202 7.031438 5.590205 6.349960 7.251933 7.973830 2.448617 2.481432 1.762229 0.000000 6.362145 3.272005 6.115993 3.036391 3.884984 4.953492 6.854323 5.310967 5.915960 3.013064 5.835921 3.736433 7.433138 2.169895 7.212952 6.695171 1.077780 6.294314 5.717933 5.808786 2.262807 3.282822 6.806156 6.480230 6.973316 5.939816 5.765738 5.674970 2.803544 3.866695 7.800642 7.874379 7.991209 7.729202 8.005940 6.038957 7.637982 0.000000 3.163038 4.468548 4.968087 6.506120 5.159188 5.272939 4.810886 5.169907 6.638045 5.815207 4.330551 5.593367 7.132914 5.434621 2.698592 2.164592 6.195771 1.099151 6.340507 4.211288 5.837702 4.779490 6.083413 2.118633 3.230019 5.048909 7.280038 6.983811 6.853517 5.911862 6.789246 7.066082 8.211008 3.724614 2.499630 3.067105 2.583502 7.100422 0.000000 2.730511 2.834588 4.155230 4.987303 3.738123 4.206434 4.466706 4.118615 5.599744 4.220301 3.499705 4.189384 6.416898 3.714172 2.855806 2.156387 4.460705 1.096489 5.411273 3.520496 4.218781 3.242350 5.510927 2.121936 3.237049 4.231155 6.147518 5.836832 5.236111 4.451211 6.229330 6.501345 7.451826 3.833970 3.231288 2.459246 3.064537 5.363848 1.745083 0.000000 6.064336 6.460872 6.993851 2.698746 4.026601 2.151540 3.322005 4.643745 5.204358 5.075553 5.969029 2.750502 6.122152 5.621484 7.435377 7.847877 5.853270 7.251885 1.075793 3.244102 6.844286 7.129662 2.243498 8.187487 9.334121 4.171981 4.537566 5.953376 4.968069 5.958068 6.922648 5.741108 6.707599 8.128544 7.643144 7.874252 8.912471 5.604323 7.295854 6.231019 0.000000 2.360566 4.273435 4.241877 3.960093 2.851883 2.160158 2.130437 2.867654 4.333523 4.131976 3.081744 2.868695 4.979310 4.394399 3.451895 3.910103 5.249599 3.378117 3.251016 1.077791 5.650556 5.093072 3.199618 4.645922 5.823969 2.337968 4.633697 5.020330 4.919164 4.548015 5.110249 4.702467 6.023616 4.351867 3.515592 4.290781 4.888157 5.799380 3.257401 2.616997 4.222833 0.000000 6.927671 3.274686 6.967874 5.187672 5.501479 6.428197 7.767971 6.798666 7.754956 4.740347 6.779644 5.536837 9.155576 3.285697 7.301043 6.270754 2.258613 5.625020 7.305769 6.790322 1.078348 2.177366 8.055872 5.157257 5.349039 7.376930 7.887598 7.499403 5.047108 5.321083 9.260819 9.579108 9.879572 7.914562 8.029368 5.659894 6.962020 2.752927 6.509204 4.990082 7.469308 6.500023 0.000000 5.175838 2.073939 5.320957 5.807567 5.025459 6.246348 7.195992 5.876469 7.018725 4.482845 5.270456 5.563043 8.149291 3.194463 5.096874 3.820621 3.304131 3.401544 7.431884 6.130395 2.243871 1.076373 7.922912 2.845689 2.802358 6.455985 7.511413 6.779603 5.287191 4.643650 7.953700 8.580206 9.001016 5.658666 5.830659 3.220942 4.334688 4.337251 4.429411 3.175200 7.931175 5.439961 2.745749 0.000000 6.353150 7.768239 7.973557 5.006426 5.605417 3.248426 2.153393 5.807462 6.664202 6.944227 6.785753 4.583184 7.152338 7.344116 7.512184 8.056893 7.702353 7.266340 2.198203 3.168258 8.354164 8.359058 1.078539 8.244270 9.541562 4.935345 6.277719 7.606958 7.174640 7.691929 7.764844 6.442837 7.897375 8.338316 7.318788 8.447461 8.980075 7.712472 6.895378 6.460802 2.767972 4.183307 8.940810 8.897497 0.000000 5.083620 4.279620 6.388504 6.833307 6.050631 6.251392 6.140606 6.597666 8.065109 6.287044 5.915818 6.291606 8.896898 5.334531 4.728730 3.532997 5.591615 2.191960 7.240109 5.517721 4.723528 3.826972 7.164017 1.088651 2.083035 6.688513 8.581866 8.223077 7.230999 6.562487 8.648973 8.971274 9.929678 5.639360 4.856828 3.887860 3.796794 6.506985 2.492324 2.491981 8.029136 4.779891 5.033020 3.193517 7.949673 0.000000 6.301831 4.866833 6.980587 8.411589 7.401200 8.185624 8.357427 7.890325 9.195142 7.232156 6.915758 7.933158 10.006861 6.146448 5.567855 4.076581 6.368550 3.516604 9.314472 7.572068 5.229199 4.178258 9.389146 2.106778 1.084301 8.227537 9.852857 9.096827 8.177763 7.247232 9.582054 10.287777 10.968581 6.152926 5.890693 4.100603 3.853924 7.377573 4.114215 4.123731 10.039146 6.714059 5.399516 3.135865 10.242281 2.408418 0.000000 5.098328 4.211737 5.494997 8.025578 6.582602 7.709337 8.011370 6.807927 7.996363 6.400766 5.617030 7.384698 8.663658 5.582688 4.174782 2.693799 6.164757 2.839945 8.973963 7.088927 5.309381 4.009138 9.110813 2.123437 1.084573 7.231259 8.785448 7.835149 7.416134 6.176772 8.116409 9.022694 9.590540 4.553739 4.649532 2.611869 2.306837 7.238172 3.599088 3.603823 9.727512 6.105991 5.798171 3.087305 10.044161 3.070522 1.843105 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2510432 0.1805940 0.1678430 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 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 711 709 709 710 711 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.26042091955 -1165.26042092 1 1.160506259565e+03 -7.421905525526e+03 2.743529027255e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323590392 LenY= 11323081310 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT401.400S Thu Jan 20 16:25:18 2022 GINC-ESTREMERA PAULAPLA 20-Jan-2022 0 Wavefunction pefurazoate CONF1456 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.2604209 RMSD=5.955e-09 Dipole=-0.4050846,-0.2149562,0.7105143 Quadrupole=-9.1205105,8.2448899,0.8756206,-0.5933033,4.5976667,4.1827295 PG=C01 [X(C18H23N3O4)] 0 0.9963467339 -0.8422407557 1.7691094746 0 -1.9682086063 -1.2011941414 -0.7298220777 0 -0.9902203219 -0.4637824829 2.7760915123 0 -0.5505738567 2.6057281563 -1.720263227 0 -0.4850822286 1.3457569822 0.1853349672 0 1.5110251855 2.0281321103 -0.9085565058 0 3.6132094302 1.2953827431 -0.9425170528 0 0.0847885282 1.3348496776 1.5487725355 0 -0.5549208897 2.3842880948 2.468082033 0 -1.9440290879 1.1047122396 0.0480408708 0 -0.0542162185 -0.0841171567 2.1163231284 0 0.0849286317 2.0406900092 -0.8551941311 0 0.1689980644 2.4904884319 3.8137027122 0 -2.243248954 0.1123041398 -1.0168062573 0 0.9983483504 -2.2353100661 2.1972943138 0 0.2910075185 -3.1364504807 1.1970980936 0 -2.7226236315 0.2173498009 -2.2839639674 0 0.9074470649 -3.0818476712 -0.2023397091 0 2.2668715103 3.0137781629 -1.5324768577 0 2.3907533081 1.0039056736 -0.590833874 0 -2.756798083 -1.1129361954 -2.8193626829 0 -2.2875192967 -1.9294404893 -1.8405613025 0 3.5494977492 2.5516342523 -1.5236781859 0 0.4282863296 -4.1286857157 -1.1707652553 0 -0.4590645552 -5.0946345874 -0.9375352255 0 1.1472530339 1.549816402 1.4651888404 0 -0.5200720105 3.3437332512 1.9424466722 0 -1.6061627428 2.1391859548 2.6341716409 0 -2.458424567 2.0400534206 -0.17709722 0 -2.3019821472 0.7278484614 1.0052165403 0 0.1052713805 1.5526255075 4.3708301843 0 1.2263290212 2.7380149546 3.677837515 0 -0.2796270833 3.272159777 4.4306539639 0 0.5352604418 -2.2964620142 3.1827025192 0 2.0584371398 -2.4811724451 2.27427182 0 -0.7688639977 -2.8720057708 1.1545491209 0 0.3554235328 -4.1544813128 1.5980428914 0 -2.988941644 1.1375487055 -2.7778460033 0 2.0011192921 -3.1638787826 -0.1296368098 0 0.7204233186 -2.0946946012 -0.6414748239 0 1.8053278426 3.9079773683 -1.9128931149 0 2.0586444585 0.0930001882 -0.1201015952 0 -3.0809628717 -1.4160661958 -3.8021467017 0 -2.1087655343 -2.9886598612 -1.7721423383 0 4.4336760655 3.0400306456 -1.9017561932 0 0.8732269591 -4.0629749455 -2.1621633321 0 -0.7288828719 -5.8039667218 -1.711972993 0 -0.9500991594 -5.21835714 0.0215670477 Gaussian 16 20-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C18H23N3O4)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/gas/CONF1456/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum pefurazoate CONF1456 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2352.6678183112 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 -0.0580005261 0.000000 3.893853 0.000000 2.259135 3.713713 0.000000 5.143654 4.181306 5.461904 0.000000 3.080634 3.086120 3.200253 2.285415 0.000000 3.959019 4.750322 5.103185 2.289689 2.376274 0.000000 4.332473 6.118036 6.173676 4.433845 4.250951 2.226489 0.000000 2.370487 3.979737 2.428381 3.564465 1.477780 2.924595 4.319472 0.000000 3.647668 5.007959 2.897561 4.194197 2.508856 3.974502 5.494653 1.534822 0.000000 3.924094 2.433693 3.288189 2.705858 1.485085 3.702051 5.648049 2.534020 3.069778 0.000000 1.341265 3.607183 1.206459 4.711797 2.441086 4.007677 4.970869 1.534569 2.543121 3.043435 0.000000 4.003616 3.839388 4.540326 1.213044 1.374971 1.427150 3.607197 2.505447 3.401710 2.410095 3.655692 0.000000 3.996492 6.232158 3.338883 5.581742 3.860477 4.930978 5.992704 2.544111 1.531676 4.534917 3.091847 4.691267 0.000000 4.378066 1.372328 4.035843 3.094699 2.461239 4.216241 5.975224 3.673768 4.489634 1.486037 3.827133 3.027408 5.899874 0.000000 1.457391 4.293934 2.725385 6.417326 4.367217 5.299631 5.400158 3.741819 4.881256 4.942937 2.396264 5.332560 5.062980 5.133195 0.000000 2.467407 3.544333 3.358261 6.495527 4.660060 5.709215 5.937687 4.489847 5.727962 4.929826 3.206383 5.572895 6.206766 4.677418 1.520782 0.000000 5.601864 2.235345 5.391598 3.277180 3.518143 4.805670 6.565395 4.880598 5.654777 2.613784 5.154979 3.639822 7.121108 1.358868 6.320035 5.696292 0.000000 2.985022 3.476275 4.396187 6.064523 4.657587 5.193741 5.198957 4.821864 6.256861 5.071577 3.909908 5.229068 6.908316 4.559917 2.546200 1.530165 5.328722 0.000000 5.232933 6.028777 6.423849 2.853028 3.647797 1.389992 2.261318 4.132116 4.935913 4.886129 5.319600 2.483241 5.766848 5.387546 6.563023 7.012840 5.768865 6.385449 0.000000 3.304839 4.886955 4.992122 3.534523 2.998288 1.387050 1.305005 3.163054 4.465358 4.382769 3.806622 2.541975 5.152288 4.738183 4.494994 4.974754 5.443527 4.364001 2.222977 0.000000 5.934092 2.235138 5.903499 4.461380 4.498230 5.633099 7.063961 5.757332 6.710880 3.714911 5.720438 4.677470 8.095833 2.239231 6.366137 5.432834 1.434392 4.914480 6.627451 5.995385 0.000000 4.999550 1.366032 5.014441 4.857901 4.252053 5.564167 6.784141 5.269821 6.338340 3.590388 4.904059 4.728784 7.585575 2.202102 5.214860 4.163298 2.234867 3.770891 6.728507 5.661499 1.358291 0.000000 5.373957 6.720046 6.941887 4.105138 4.544524 2.192670 1.385632 4.787977 5.727862 5.894296 5.760516 3.565273 6.318160 6.305804 6.577905 7.097513 6.735460 6.361013 1.363372 2.146707 7.407918 7.365542 0.000000 4.445928 3.808914 5.569682 6.827331 5.713385 6.256795 6.294152 6.112618 7.525074 5.873825 5.234147 6.186976 8.290092 5.014658 3.905594 2.571022 5.482287 1.504431 7.384174 5.525495 4.685870 3.558217 7.381950 0.000000 5.246618 4.180854 5.959693 7.740583 6.537596 7.390257 7.577319 6.914895 8.218376 6.450456 5.881772 7.156505 8.972336 5.504708 4.486306 2.992282 5.929060 2.541491 8.575024 6.740464 4.967371 3.765257 8.653182 1.332233 0.000000 2.416005 4.700238 3.215873 3.760940 2.084271 2.448629 3.455825 1.087211 2.144652 3.429643 2.130081 2.598782 2.712446 4.440973 3.858152 4.771386 5.550456 4.928536 3.518910 2.464050 6.378812 5.901769 3.963300 6.301631 7.245831 0.000000 4.455553 5.467585 3.925962 3.736446 2.660935 3.739570 5.440843 2.134584 1.094551 3.260313 3.463728 3.144955 2.168973 4.708360 5.787596 6.573140 5.699829 6.922861 4.466656 4.512783 6.894902 6.726171 5.403965 8.150369 8.916505 2.495172 0.000000 4.050962 4.754542 2.678614 4.504779 2.807695 4.720182 6.383303 2.164339 1.092140 2.805773 2.760395 3.878810 2.160070 4.224188 5.109849 5.787640 5.397036 6.451606 5.755542 5.259740 6.453007 6.086148 6.636163 7.609385 8.148686 3.048799 1.763239 0.000000 4.902120 3.324380 4.140790 2.518183 2.123084 4.036299 6.164831 3.153390 3.277010 1.090941 3.943614 2.632197 4.799242 2.113677 5.988802 6.020298 2.798381 6.128915 5.011349 4.975872 4.124553 4.307343 6.178198 6.882864 7.448455 3.992286 3.154244 2.939287 0.000000 3.731982 2.615907 2.505335 3.744610 2.086898 4.460077 6.253419 2.522019 2.817089 1.089193 2.635583 3.298791 4.135243 2.114455 4.592770 4.657598 3.355035 5.125662 5.704366 4.964408 4.268812 3.893565 6.630333 5.981236 6.408739 3.575532 3.300978 2.264847 1.773195 0.000000 3.646690 6.156257 2.794494 6.216155 4.231983 5.483993 6.372085 2.830522 2.178983 4.804869 2.790549 5.248805 1.092721 6.051173 4.457612 5.665201 7.352975 6.560161 6.454186 5.490231 8.185080 7.512098 6.899706 7.942979 8.525449 3.086824 3.081585 2.507796 5.243450 4.219299 0.000000 4.063787 6.719368 3.997217 5.684573 4.130967 4.649731 5.396857 2.793726 2.182082 5.088641 3.470238 4.726249 1.094385 6.400938 5.194030 6.445017 7.582286 7.002018 5.320352 4.752323 8.538661 8.036479 5.699791 8.443779 9.246222 2.512744 2.535427 3.077474 5.378204 4.861343 1.772613 0.000000 5.063617 7.035106 4.147262 6.192845 4.666473 5.767253 6.923351 3.491591 2.171587 5.164819 4.083079 5.439633 1.092201 6.596614 6.078926 7.200819 7.770855 7.952810 6.489248 6.123010 8.827694 8.391449 7.115857 9.308574 9.942480 3.714356 2.500822 2.504132 5.243722 4.721976 1.763101 1.766337 0.000000 2.079809 4.772297 2.418913 7.017804 4.826082 6.032631 6.276349 4.007378 4.858868 5.247949 2.525691 5.942920 4.842231 5.581948 1.090513 2.169762 6.842332 3.494834 7.309586 5.345546 6.947170 5.773731 7.398627 4.724528 5.078859 4.256553 5.870585 4.955961 6.249462 4.683785 4.051174 5.105751 5.764631 0.000000 2.017256 5.184284 3.689986 6.974224 5.047627 5.546520 5.198790 4.357025 5.526293 5.816735 3.199082 5.842562 5.536898 6.005149 1.090946 2.171060 7.135690 2.796282 6.687994 4.523830 7.141686 6.010291 6.478953 4.152105 4.845999 4.211145 6.378742 5.908175 6.844906 5.560717 4.947923 5.468301 6.573991 1.783096 0.000000 2.759275 2.789425 2.911690 6.190135 4.336984 5.784950 6.400577 4.310657 5.422155 4.291813 3.034477 5.376115 6.058632 3.974255 2.148427 1.093192 5.018433 2.166841 7.146905 5.296436 4.778931 3.487898 7.432161 2.901638 3.068040 4.829132 6.270414 5.291729 5.362483 3.915572 5.539489 6.466847 6.980185 2.478991 3.065968 0.000000 3.378015 4.420422 4.101197 7.585013 5.740628 6.770758 6.838760 5.496219 6.658919 5.945511 4.123625 6.668710 7.007105 5.638794 2.110846 1.096035 6.607364 2.167176 8.052188 5.961770 6.200838 4.874418 8.057248 2.769887 2.824258 5.760526 7.557005 6.673202 7.031438 5.590205 6.349960 7.251933 7.973830 2.448617 2.481432 1.762229 0.000000 6.362145 3.272005 6.115993 3.036391 3.884984 4.953492 6.854323 5.310967 5.915960 3.013064 5.835921 3.736433 7.433138 2.169895 7.212952 6.695171 1.077780 6.294314 5.717933 5.808786 2.262807 3.282822 6.806156 6.480230 6.973316 5.939816 5.765738 5.674970 2.803544 3.866695 7.800642 7.874379 7.991209 7.729202 8.005940 6.038957 7.637982 0.000000 3.163038 4.468548 4.968087 6.506120 5.159188 5.272939 4.810886 5.169907 6.638045 5.815207 4.330551 5.593367 7.132914 5.434621 2.698592 2.164592 6.195771 1.099151 6.340507 4.211288 5.837702 4.779490 6.083413 2.118633 3.230019 5.048909 7.280038 6.983811 6.853517 5.911862 6.789246 7.066082 8.211008 3.724614 2.499630 3.067105 2.583502 7.100422 0.000000 2.730511 2.834588 4.155230 4.987303 3.738123 4.206434 4.466706 4.118615 5.599744 4.220301 3.499705 4.189384 6.416898 3.714172 2.855806 2.156387 4.460705 1.096489 5.411273 3.520496 4.218781 3.242350 5.510927 2.121936 3.237049 4.231155 6.147518 5.836832 5.236111 4.451211 6.229330 6.501345 7.451826 3.833970 3.231288 2.459246 3.064537 5.363848 1.745083 0.000000 6.064336 6.460872 6.993851 2.698746 4.026601 2.151540 3.322005 4.643745 5.204358 5.075553 5.969029 2.750502 6.122152 5.621484 7.435377 7.847877 5.853270 7.251885 1.075793 3.244102 6.844286 7.129662 2.243498 8.187487 9.334121 4.171981 4.537566 5.953376 4.968069 5.958068 6.922648 5.741108 6.707599 8.128544 7.643144 7.874252 8.912471 5.604323 7.295854 6.231019 0.000000 2.360566 4.273435 4.241877 3.960093 2.851883 2.160158 2.130437 2.867654 4.333523 4.131976 3.081744 2.868695 4.979310 4.394399 3.451895 3.910103 5.249599 3.378117 3.251016 1.077791 5.650556 5.093072 3.199618 4.645922 5.823969 2.337968 4.633697 5.020330 4.919164 4.548015 5.110249 4.702467 6.023616 4.351867 3.515592 4.290781 4.888157 5.799380 3.257401 2.616997 4.222833 0.000000 6.927671 3.274686 6.967874 5.187672 5.501479 6.428197 7.767971 6.798666 7.754956 4.740347 6.779644 5.536837 9.155576 3.285697 7.301043 6.270754 2.258613 5.625020 7.305769 6.790322 1.078348 2.177366 8.055872 5.157257 5.349039 7.376930 7.887598 7.499403 5.047108 5.321083 9.260819 9.579108 9.879572 7.914562 8.029368 5.659894 6.962020 2.752927 6.509204 4.990082 7.469308 6.500023 0.000000 5.175838 2.073939 5.320957 5.807567 5.025459 6.246348 7.195992 5.876469 7.018725 4.482845 5.270456 5.563043 8.149291 3.194463 5.096874 3.820621 3.304131 3.401544 7.431884 6.130395 2.243871 1.076373 7.922912 2.845689 2.802358 6.455985 7.511413 6.779603 5.287191 4.643650 7.953700 8.580206 9.001016 5.658666 5.830659 3.220942 4.334688 4.337251 4.429411 3.175200 7.931175 5.439961 2.745749 0.000000 6.353150 7.768239 7.973557 5.006426 5.605417 3.248426 2.153393 5.807462 6.664202 6.944227 6.785753 4.583184 7.152338 7.344116 7.512184 8.056893 7.702353 7.266340 2.198203 3.168258 8.354164 8.359058 1.078539 8.244270 9.541562 4.935345 6.277719 7.606958 7.174640 7.691929 7.764844 6.442837 7.897375 8.338316 7.318788 8.447461 8.980075 7.712472 6.895378 6.460802 2.767972 4.183307 8.940810 8.897497 0.000000 5.083620 4.279620 6.388504 6.833307 6.050631 6.251392 6.140606 6.597666 8.065109 6.287044 5.915818 6.291606 8.896898 5.334531 4.728730 3.532997 5.591615 2.191960 7.240109 5.517721 4.723528 3.826972 7.164017 1.088651 2.083035 6.688513 8.581866 8.223077 7.230999 6.562487 8.648973 8.971274 9.929678 5.639360 4.856828 3.887860 3.796794 6.506985 2.492324 2.491981 8.029136 4.779891 5.033020 3.193517 7.949673 0.000000 6.301831 4.866833 6.980587 8.411589 7.401200 8.185624 8.357427 7.890325 9.195142 7.232156 6.915758 7.933158 10.006861 6.146448 5.567855 4.076581 6.368550 3.516604 9.314472 7.572068 5.229199 4.178258 9.389146 2.106778 1.084301 8.227537 9.852857 9.096827 8.177763 7.247232 9.582054 10.287777 10.968581 6.152926 5.890693 4.100603 3.853924 7.377573 4.114215 4.123731 10.039146 6.714059 5.399516 3.135865 10.242281 2.408418 0.000000 5.098328 4.211737 5.494997 8.025578 6.582602 7.709337 8.011370 6.807927 7.996363 6.400766 5.617030 7.384698 8.663658 5.582688 4.174782 2.693799 6.164757 2.839945 8.973963 7.088927 5.309381 4.009138 9.110813 2.123437 1.084573 7.231259 8.785448 7.835149 7.416134 6.176772 8.116409 9.022694 9.590540 4.553739 4.649532 2.611869 2.306837 7.238172 3.599088 3.603823 9.727512 6.105991 5.798171 3.087305 10.044161 3.070522 1.843105 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2510432 0.1805940 0.1678430 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 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 711 709 709 710 711 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.26042091954 -1165.26042092 1 1.160506259565e+03 -7.421905525526e+03 2.743529027255e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323590392 LenY= 11323081310 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.7321 262.01 0.0139 0.000 92 93 0.69707 -1165.08651868 2 Singlet-A 5.0025 247.84 0.0067 0.000 91 93 -0.12816 92 94 0.68388 3 Singlet-A 5.0539 245.32 0.0243 0.000 91 93 0.67695 92 94 0.13040 4 Singlet-A 5.3216 232.98 0.0025 0.000 84 93 0.13421 88 93 0.59846 89 93 0.27377 5 Singlet-A 5.3463 231.90 0.0050 0.000 89 94 0.10092 91 94 0.68899 6 Singlet-A 5.4689 226.71 0.0614 0.000 85 94 0.17471 89 94 0.31346 92 95 0.54721 92 97 0.18925 7 Singlet-A 5.5004 225.41 0.0266 0.000 85 94 0.27502 89 94 0.48248 92 95 -0.35034 92 97 -0.14179 8 Singlet-A 5.6660 218.82 0.0030 0.000 92 96 0.60034 92 97 -0.17182 92 98 0.11528 92 99 0.24904 9 Singlet-A 5.7354 216.18 0.0713 0.000 88 93 -0.26607 89 93 0.53930 92 97 -0.27419 92 98 0.11380 10 Singlet-A 5.8271 212.77 0.0259 0.000 84 93 -0.13251 86 93 -0.20438 88 93 0.14030 89 93 -0.15200 91 95 0.46488 92 95 0.10644 92 96 -0.17792 92 97 -0.23249 92 98 0.18533 PT26470.800S Thu Jan 20 17:20:36 2022 GINC-ESTREMERA PAULAPLA 20-Jan-2022 0 Electronic spectrum pefurazoate CONF1456 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.2604209 RMSD=5.501e-09 PG=C01 [X(C18H23N3O4)] 0 0.9963467339 -0.8422407557 1.7691094746 0 -1.9682086063 -1.2011941414 -0.7298220777 0 -0.9902203219 -0.4637824829 2.7760915123 0 -0.5505738567 2.6057281563 -1.720263227 0 -0.4850822286 1.3457569822 0.1853349672 0 1.5110251855 2.0281321103 -0.9085565058 0 3.6132094302 1.2953827431 -0.9425170528 0 0.0847885282 1.3348496776 1.5487725355 0 -0.5549208897 2.3842880948 2.468082033 0 -1.9440290879 1.1047122396 0.0480408708 0 -0.0542162185 -0.0841171567 2.1163231284 0 0.0849286317 2.0406900092 -0.8551941311 0 0.1689980644 2.4904884319 3.8137027122 0 -2.243248954 0.1123041398 -1.0168062573 0 0.9983483504 -2.2353100661 2.1972943138 0 0.2910075185 -3.1364504807 1.1970980936 0 -2.7226236315 0.2173498009 -2.2839639674 0 0.9074470649 -3.0818476712 -0.2023397091 0 2.2668715103 3.0137781629 -1.5324768577 0 2.3907533081 1.0039056736 -0.590833874 0 -2.756798083 -1.1129361954 -2.8193626829 0 -2.2875192967 -1.9294404893 -1.8405613025 0 3.5494977492 2.5516342523 -1.5236781859 0 0.4282863296 -4.1286857157 -1.1707652553 0 -0.4590645552 -5.0946345874 -0.9375352255 0 1.1472530339 1.549816402 1.4651888404 0 -0.5200720105 3.3437332512 1.9424466722 0 -1.6061627428 2.1391859548 2.6341716409 0 -2.458424567 2.0400534206 -0.17709722 0 -2.3019821472 0.7278484614 1.0052165403 0 0.1052713805 1.5526255075 4.3708301843 0 1.2263290212 2.7380149546 3.677837515 0 -0.2796270833 3.272159777 4.4306539639 0 0.5352604418 -2.2964620142 3.1827025192 0 2.0584371398 -2.4811724451 2.27427182 0 -0.7688639977 -2.8720057708 1.1545491209 0 0.3554235328 -4.1544813128 1.5980428914 0 -2.988941644 1.1375487055 -2.7778460033 0 2.0011192921 -3.1638787826 -0.1296368098 0 0.7204233186 -2.0946946012 -0.6414748239 0 1.8053278426 3.9079773683 -1.9128931149 0 2.0586444585 0.0930001882 -0.1201015952 0 -3.0809628717 -1.4160661958 -3.8021467017 0 -2.1087655343 -2.9886598612 -1.7721423383 0 4.4336760655 3.0400306456 -1.9017561932 0 0.8732269591 -4.0629749455 -2.1621633321 0 -0.7288828719 -5.8039667218 -1.711972993 0 -0.9500991594 -5.21835714 0.0215670477 Gaussian 16 20-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C18H23N3O4)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/gas/CONF1456/opt- #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point pefurazoate CONF1456 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1332 A 1182 A 1182 1703 1332 92 92 2352.6678183112 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 -0.0580005261 0.000000 3.893853 0.000000 2.259135 3.713713 0.000000 5.143654 4.181306 5.461904 0.000000 3.080634 3.086120 3.200253 2.285415 0.000000 3.959019 4.750322 5.103185 2.289689 2.376274 0.000000 4.332473 6.118036 6.173676 4.433845 4.250951 2.226489 0.000000 2.370487 3.979737 2.428381 3.564465 1.477780 2.924595 4.319472 0.000000 3.647668 5.007959 2.897561 4.194197 2.508856 3.974502 5.494653 1.534822 0.000000 3.924094 2.433693 3.288189 2.705858 1.485085 3.702051 5.648049 2.534020 3.069778 0.000000 1.341265 3.607183 1.206459 4.711797 2.441086 4.007677 4.970869 1.534569 2.543121 3.043435 0.000000 4.003616 3.839388 4.540326 1.213044 1.374971 1.427150 3.607197 2.505447 3.401710 2.410095 3.655692 0.000000 3.996492 6.232158 3.338883 5.581742 3.860477 4.930978 5.992704 2.544111 1.531676 4.534917 3.091847 4.691267 0.000000 4.378066 1.372328 4.035843 3.094699 2.461239 4.216241 5.975224 3.673768 4.489634 1.486037 3.827133 3.027408 5.899874 0.000000 1.457391 4.293934 2.725385 6.417326 4.367217 5.299631 5.400158 3.741819 4.881256 4.942937 2.396264 5.332560 5.062980 5.133195 0.000000 2.467407 3.544333 3.358261 6.495527 4.660060 5.709215 5.937687 4.489847 5.727962 4.929826 3.206383 5.572895 6.206766 4.677418 1.520782 0.000000 5.601864 2.235345 5.391598 3.277180 3.518143 4.805670 6.565395 4.880598 5.654777 2.613784 5.154979 3.639822 7.121108 1.358868 6.320035 5.696292 0.000000 2.985022 3.476275 4.396187 6.064523 4.657587 5.193741 5.198957 4.821864 6.256861 5.071577 3.909908 5.229068 6.908316 4.559917 2.546200 1.530165 5.328722 0.000000 5.232933 6.028777 6.423849 2.853028 3.647797 1.389992 2.261318 4.132116 4.935913 4.886129 5.319600 2.483241 5.766848 5.387546 6.563023 7.012840 5.768865 6.385449 0.000000 3.304839 4.886955 4.992122 3.534523 2.998288 1.387050 1.305005 3.163054 4.465358 4.382769 3.806622 2.541975 5.152288 4.738183 4.494994 4.974754 5.443527 4.364001 2.222977 0.000000 5.934092 2.235138 5.903499 4.461380 4.498230 5.633099 7.063961 5.757332 6.710880 3.714911 5.720438 4.677470 8.095833 2.239231 6.366137 5.432834 1.434392 4.914480 6.627451 5.995385 0.000000 4.999550 1.366032 5.014441 4.857901 4.252053 5.564167 6.784141 5.269821 6.338340 3.590388 4.904059 4.728784 7.585575 2.202102 5.214860 4.163298 2.234867 3.770891 6.728507 5.661499 1.358291 0.000000 5.373957 6.720046 6.941887 4.105138 4.544524 2.192670 1.385632 4.787977 5.727862 5.894296 5.760516 3.565273 6.318160 6.305804 6.577905 7.097513 6.735460 6.361013 1.363372 2.146707 7.407918 7.365542 0.000000 4.445928 3.808914 5.569682 6.827331 5.713385 6.256795 6.294152 6.112618 7.525074 5.873825 5.234147 6.186976 8.290092 5.014658 3.905594 2.571022 5.482287 1.504431 7.384174 5.525495 4.685870 3.558217 7.381950 0.000000 5.246618 4.180854 5.959693 7.740583 6.537596 7.390257 7.577319 6.914895 8.218376 6.450456 5.881772 7.156505 8.972336 5.504708 4.486306 2.992282 5.929060 2.541491 8.575024 6.740464 4.967371 3.765257 8.653182 1.332233 0.000000 2.416005 4.700238 3.215873 3.760940 2.084271 2.448629 3.455825 1.087211 2.144652 3.429643 2.130081 2.598782 2.712446 4.440973 3.858152 4.771386 5.550456 4.928536 3.518910 2.464050 6.378812 5.901769 3.963300 6.301631 7.245831 0.000000 4.455553 5.467585 3.925962 3.736446 2.660935 3.739570 5.440843 2.134584 1.094551 3.260313 3.463728 3.144955 2.168973 4.708360 5.787596 6.573140 5.699829 6.922861 4.466656 4.512783 6.894902 6.726171 5.403965 8.150369 8.916505 2.495172 0.000000 4.050962 4.754542 2.678614 4.504779 2.807695 4.720182 6.383303 2.164339 1.092140 2.805773 2.760395 3.878810 2.160070 4.224188 5.109849 5.787640 5.397036 6.451606 5.755542 5.259740 6.453007 6.086148 6.636163 7.609385 8.148686 3.048799 1.763239 0.000000 4.902120 3.324380 4.140790 2.518183 2.123084 4.036299 6.164831 3.153390 3.277010 1.090941 3.943614 2.632197 4.799242 2.113677 5.988802 6.020298 2.798381 6.128915 5.011349 4.975872 4.124553 4.307343 6.178198 6.882864 7.448455 3.992286 3.154244 2.939287 0.000000 3.731982 2.615907 2.505335 3.744610 2.086898 4.460077 6.253419 2.522019 2.817089 1.089193 2.635583 3.298791 4.135243 2.114455 4.592770 4.657598 3.355035 5.125662 5.704366 4.964408 4.268812 3.893565 6.630333 5.981236 6.408739 3.575532 3.300978 2.264847 1.773195 0.000000 3.646690 6.156257 2.794494 6.216155 4.231983 5.483993 6.372085 2.830522 2.178983 4.804869 2.790549 5.248805 1.092721 6.051173 4.457612 5.665201 7.352975 6.560161 6.454186 5.490231 8.185080 7.512098 6.899706 7.942979 8.525449 3.086824 3.081585 2.507796 5.243450 4.219299 0.000000 4.063787 6.719368 3.997217 5.684573 4.130967 4.649731 5.396857 2.793726 2.182082 5.088641 3.470238 4.726249 1.094385 6.400938 5.194030 6.445017 7.582286 7.002018 5.320352 4.752323 8.538661 8.036479 5.699791 8.443779 9.246222 2.512744 2.535427 3.077474 5.378204 4.861343 1.772613 0.000000 5.063617 7.035106 4.147262 6.192845 4.666473 5.767253 6.923351 3.491591 2.171587 5.164819 4.083079 5.439633 1.092201 6.596614 6.078926 7.200819 7.770855 7.952810 6.489248 6.123010 8.827694 8.391449 7.115857 9.308574 9.942480 3.714356 2.500822 2.504132 5.243722 4.721976 1.763101 1.766337 0.000000 2.079809 4.772297 2.418913 7.017804 4.826082 6.032631 6.276349 4.007378 4.858868 5.247949 2.525691 5.942920 4.842231 5.581948 1.090513 2.169762 6.842332 3.494834 7.309586 5.345546 6.947170 5.773731 7.398627 4.724528 5.078859 4.256553 5.870585 4.955961 6.249462 4.683785 4.051174 5.105751 5.764631 0.000000 2.017256 5.184284 3.689986 6.974224 5.047627 5.546520 5.198790 4.357025 5.526293 5.816735 3.199082 5.842562 5.536898 6.005149 1.090946 2.171060 7.135690 2.796282 6.687994 4.523830 7.141686 6.010291 6.478953 4.152105 4.845999 4.211145 6.378742 5.908175 6.844906 5.560717 4.947923 5.468301 6.573991 1.783096 0.000000 2.759275 2.789425 2.911690 6.190135 4.336984 5.784950 6.400577 4.310657 5.422155 4.291813 3.034477 5.376115 6.058632 3.974255 2.148427 1.093192 5.018433 2.166841 7.146905 5.296436 4.778931 3.487898 7.432161 2.901638 3.068040 4.829132 6.270414 5.291729 5.362483 3.915572 5.539489 6.466847 6.980185 2.478991 3.065968 0.000000 3.378015 4.420422 4.101197 7.585013 5.740628 6.770758 6.838760 5.496219 6.658919 5.945511 4.123625 6.668710 7.007105 5.638794 2.110846 1.096035 6.607364 2.167176 8.052188 5.961770 6.200838 4.874418 8.057248 2.769887 2.824258 5.760526 7.557005 6.673202 7.031438 5.590205 6.349960 7.251933 7.973830 2.448617 2.481432 1.762229 0.000000 6.362145 3.272005 6.115993 3.036391 3.884984 4.953492 6.854323 5.310967 5.915960 3.013064 5.835921 3.736433 7.433138 2.169895 7.212952 6.695171 1.077780 6.294314 5.717933 5.808786 2.262807 3.282822 6.806156 6.480230 6.973316 5.939816 5.765738 5.674970 2.803544 3.866695 7.800642 7.874379 7.991209 7.729202 8.005940 6.038957 7.637982 0.000000 3.163038 4.468548 4.968087 6.506120 5.159188 5.272939 4.810886 5.169907 6.638045 5.815207 4.330551 5.593367 7.132914 5.434621 2.698592 2.164592 6.195771 1.099151 6.340507 4.211288 5.837702 4.779490 6.083413 2.118633 3.230019 5.048909 7.280038 6.983811 6.853517 5.911862 6.789246 7.066082 8.211008 3.724614 2.499630 3.067105 2.583502 7.100422 0.000000 2.730511 2.834588 4.155230 4.987303 3.738123 4.206434 4.466706 4.118615 5.599744 4.220301 3.499705 4.189384 6.416898 3.714172 2.855806 2.156387 4.460705 1.096489 5.411273 3.520496 4.218781 3.242350 5.510927 2.121936 3.237049 4.231155 6.147518 5.836832 5.236111 4.451211 6.229330 6.501345 7.451826 3.833970 3.231288 2.459246 3.064537 5.363848 1.745083 0.000000 6.064336 6.460872 6.993851 2.698746 4.026601 2.151540 3.322005 4.643745 5.204358 5.075553 5.969029 2.750502 6.122152 5.621484 7.435377 7.847877 5.853270 7.251885 1.075793 3.244102 6.844286 7.129662 2.243498 8.187487 9.334121 4.171981 4.537566 5.953376 4.968069 5.958068 6.922648 5.741108 6.707599 8.128544 7.643144 7.874252 8.912471 5.604323 7.295854 6.231019 0.000000 2.360566 4.273435 4.241877 3.960093 2.851883 2.160158 2.130437 2.867654 4.333523 4.131976 3.081744 2.868695 4.979310 4.394399 3.451895 3.910103 5.249599 3.378117 3.251016 1.077791 5.650556 5.093072 3.199618 4.645922 5.823969 2.337968 4.633697 5.020330 4.919164 4.548015 5.110249 4.702467 6.023616 4.351867 3.515592 4.290781 4.888157 5.799380 3.257401 2.616997 4.222833 0.000000 6.927671 3.274686 6.967874 5.187672 5.501479 6.428197 7.767971 6.798666 7.754956 4.740347 6.779644 5.536837 9.155576 3.285697 7.301043 6.270754 2.258613 5.625020 7.305769 6.790322 1.078348 2.177366 8.055872 5.157257 5.349039 7.376930 7.887598 7.499403 5.047108 5.321083 9.260819 9.579108 9.879572 7.914562 8.029368 5.659894 6.962020 2.752927 6.509204 4.990082 7.469308 6.500023 0.000000 5.175838 2.073939 5.320957 5.807567 5.025459 6.246348 7.195992 5.876469 7.018725 4.482845 5.270456 5.563043 8.149291 3.194463 5.096874 3.820621 3.304131 3.401544 7.431884 6.130395 2.243871 1.076373 7.922912 2.845689 2.802358 6.455985 7.511413 6.779603 5.287191 4.643650 7.953700 8.580206 9.001016 5.658666 5.830659 3.220942 4.334688 4.337251 4.429411 3.175200 7.931175 5.439961 2.745749 0.000000 6.353150 7.768239 7.973557 5.006426 5.605417 3.248426 2.153393 5.807462 6.664202 6.944227 6.785753 4.583184 7.152338 7.344116 7.512184 8.056893 7.702353 7.266340 2.198203 3.168258 8.354164 8.359058 1.078539 8.244270 9.541562 4.935345 6.277719 7.606958 7.174640 7.691929 7.764844 6.442837 7.897375 8.338316 7.318788 8.447461 8.980075 7.712472 6.895378 6.460802 2.767972 4.183307 8.940810 8.897497 0.000000 5.083620 4.279620 6.388504 6.833307 6.050631 6.251392 6.140606 6.597666 8.065109 6.287044 5.915818 6.291606 8.896898 5.334531 4.728730 3.532997 5.591615 2.191960 7.240109 5.517721 4.723528 3.826972 7.164017 1.088651 2.083035 6.688513 8.581866 8.223077 7.230999 6.562487 8.648973 8.971274 9.929678 5.639360 4.856828 3.887860 3.796794 6.506985 2.492324 2.491981 8.029136 4.779891 5.033020 3.193517 7.949673 0.000000 6.301831 4.866833 6.980587 8.411589 7.401200 8.185624 8.357427 7.890325 9.195142 7.232156 6.915758 7.933158 10.006861 6.146448 5.567855 4.076581 6.368550 3.516604 9.314472 7.572068 5.229199 4.178258 9.389146 2.106778 1.084301 8.227537 9.852857 9.096827 8.177763 7.247232 9.582054 10.287777 10.968581 6.152926 5.890693 4.100603 3.853924 7.377573 4.114215 4.123731 10.039146 6.714059 5.399516 3.135865 10.242281 2.408418 0.000000 5.098328 4.211737 5.494997 8.025578 6.582602 7.709337 8.011370 6.807927 7.996363 6.400766 5.617030 7.384698 8.663658 5.582688 4.174782 2.693799 6.164757 2.839945 8.973963 7.088927 5.309381 4.009138 9.110813 2.123437 1.084573 7.231259 8.785448 7.835149 7.416134 6.176772 8.116409 9.022694 9.590540 4.553739 4.649532 2.611869 2.306837 7.238172 3.599088 3.603823 9.727512 6.105991 5.798171 3.087305 10.044161 3.070522 1.843105 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2510432 0.1805940 0.1678430 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= 1.30D-06 NBF= 1182 NBsUse= 1181 1.00D-06 EigRej= 7.63D-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= 1310 1310 1310 1310 1310 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.26665520344 -1165.34068772159 -0.074032518157 -1165.34061771810 0.000070003491 -1165.34098085170 -0.000363133600 -1165.34106929945 -0.000088447753 -1165.34107654604 -0.000007246584 -1165.34107711199 -0.000000565951 -1165.34107715895 -0.000000046956 -1165.34107716750 -0.000000008551 -1165.34107716874 -0.000000001242 -1165.34107716842 0.000000000317 -1165.34107717 11 1.160150048394e+03 -7.421981865552e+03 2.743880922205e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11321049424 LenY= 11319273868 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT21762.400S Thu Jan 20 18:06:03 2022 GINC-ESTREMERA PAULAPLA 20-Jan-2022 0 Single Point pefurazoate CONF1456 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.3410772 RMSD=4.767e-09 Dipole=-0.3730149,-0.2218927,0.7138097 Quadrupole=-8.8361775,8.0701637,0.7660139,-0.6631509,4.4238116,4.1356774 PG=C01 [X(C18H23N3O4)] 0 0.9963467339 -0.8422407557 1.7691094746 0 -1.9682086063 -1.2011941414 -0.7298220777 0 -0.9902203219 -0.4637824829 2.7760915123 0 -0.5505738567 2.6057281563 -1.720263227 0 -0.4850822286 1.3457569822 0.1853349672 0 1.5110251855 2.0281321103 -0.9085565058 0 3.6132094302 1.2953827431 -0.9425170528 0 0.0847885282 1.3348496776 1.5487725355 0 -0.5549208897 2.3842880948 2.468082033 0 -1.9440290879 1.1047122396 0.0480408708 0 -0.0542162185 -0.0841171567 2.1163231284 0 0.0849286317 2.0406900092 -0.8551941311 0 0.1689980644 2.4904884319 3.8137027122 0 -2.243248954 0.1123041398 -1.0168062573 0 0.9983483504 -2.2353100661 2.1972943138 0 0.2910075185 -3.1364504807 1.1970980936 0 -2.7226236315 0.2173498009 -2.2839639674 0 0.9074470649 -3.0818476712 -0.2023397091 0 2.2668715103 3.0137781629 -1.5324768577 0 2.3907533081 1.0039056736 -0.590833874 0 -2.756798083 -1.1129361954 -2.8193626829 0 -2.2875192967 -1.9294404893 -1.8405613025 0 3.5494977492 2.5516342523 -1.5236781859 0 0.4282863296 -4.1286857157 -1.1707652553 0 -0.4590645552 -5.0946345874 -0.9375352255 0 1.1472530339 1.549816402 1.4651888404 0 -0.5200720105 3.3437332512 1.9424466722 0 -1.6061627428 2.1391859548 2.6341716409 0 -2.458424567 2.0400534206 -0.17709722 0 -2.3019821472 0.7278484614 1.0052165403 0 0.1052713805 1.5526255075 4.3708301843 0 1.2263290212 2.7380149546 3.677837515 0 -0.2796270833 3.272159777 4.4306539639 0 0.5352604418 -2.2964620142 3.1827025192 0 2.0584371398 -2.4811724451 2.27427182 0 -0.7688639977 -2.8720057708 1.1545491209 0 0.3554235328 -4.1544813128 1.5980428914 0 -2.988941644 1.1375487055 -2.7778460033 0 2.0011192921 -3.1638787826 -0.1296368098 0 0.7204233186 -2.0946946012 -0.6414748239 0 1.8053278426 3.9079773683 -1.9128931149 0 2.0586444585 0.0930001882 -0.1201015952 0 -3.0809628717 -1.4160661958 -3.8021467017 0 -2.1087655343 -2.9886598612 -1.7721423383 0 4.4336760655 3.0400306456 -1.9017561932 0 0.8732269591 -4.0629749455 -2.1621633321 0 -0.7288828719 -5.8039667218 -1.711972993 0 -0.9500991594 -5.21835714 0.0215670477