Gaussian 16 GINC-ESTREMERA PAULAPLA Optimization pefurazoate CONF80 gas EM64L-G16RevC.01 22-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-3045887/Gau-23427.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-3045887/" chk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/gas/CONF80/opt-b3lyp #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization pefurazoate CONF80 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 1.3262 1.4305 1.3527 1.3429 1.1983 1.2036 1.4636 1.4636 1.3675 1.4139 1.3789 1.3645 1.2954 1.3683 1.5236 1.5323 1.0933 1.5209 1.0907 1.0903 1.4893 1.0877 1.0905 1.0915 1.0905 1.0894 1.3556 1.5172 1.0909 1.0907 1.5303 1.0926 1.0928 1.4252 1.077 1.4962 1.0939 1.0939 1.3589 1.0764 1.0783 1.3535 1.0772 1.077 1.0783 1.3263 1.087 1.0814 1.0835 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 48 118.7215 107.7589 117.0396 120.9289 114.8829 129.0894 124.2257 106.5478 105.6259 113.278 111.6329 107.7266 112.0631 106.7319 104.822 112.786 111.1097 107.1266 110.9893 109.3703 105.0807 115.1593 107.5728 108.191 109.4624 109.588 106.5045 125.1103 110.1546 124.6553 125.0004 119.7459 115.1985 111.3374 112.6135 110.5552 107.4819 107.1522 107.4516 117.1404 109.685 133.1448 111.9013 104.7596 110.0767 110.5923 111.5568 107.6603 111.3661 109.8605 109.5092 109.7215 109.2405 107.0415 106.2858 125.7761 127.9309 112.9066 108.2182 110.0376 109.2441 109.8832 106.3204 105.1422 122.5253 132.2418 111.9205 121.674 126.3969 105.9565 127.5903 126.4531 110.312 116.6305 133.0574 110.7489 121.6081 127.6393 125.1668 115.8759 118.9556 121.6679 121.7601 116.571 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4.8871 -178.2427 -85.2768 154.8603 39.3729 -177.8297 0.444 -0.382 179.7368 -52.4669 75.16 -170.2772 158.6043 -73.7689 40.7939 -64.3914 173.2727 58.5805 86.3982 -35.9377 -150.6299 142.8064 -39.9166 -6.7475 170.5296 136.4972 -40.9339 -38.6574 143.9115 -176.3538 0.5712 -0.5319 176.3931 177.2317 -3.7663 1.1534 -179.8447 -1.2524 179.8029 0.8934 -178.462 -57.7383 67.6163 -178.1284 174.8595 -59.7858 54.4694 60.6498 -173.9956 -59.7403 44.0807 -139.0318 172.3583 -10.7542 -72.2638 104.6237 -60.0144 60.7884 -179.0023 174.5657 -64.6315 55.5778 59.0809 179.8836 -59.907 98.5706 -79.2015 -140.1133 42.1146 -23.6538 158.5742 -0.3316 -179.4178 177.5628 -1.5234 -172.0824 66.143 -51.1509 -55.6993 -177.4739 65.2322 64.0947 -57.6799 -174.9737 -61.7017 177.2494 61.468 60.1536 -60.8953 -176.6767 177.2096 56.1607 -59.6207 0.0962 179.9759 179.1563 -0.964 122.0739 -57.4406 -117.4618 63.0237 -1.1815 179.3041 -0.2045 179.1022 -176.7017 2.605 0.1752 -179.97 -179.7063 0.1484 179.8984 0.2822 -0.6009 179.7829 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2373.4365788949 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= 1.22D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 Berny optimization. local minimum Step number 24 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00217 0.00303 0.00393 0.00469 0.00545 0.00592 0.00741 0.01014 0.01180 0.01389 0.01530 0.01714 0.01757 0.01862 0.02083 0.02142 0.02265 0.02291 0.02338 0.02429 0.02505 0.02587 0.02642 0.02884 0.03034 0.03066 0.03110 0.03471 0.03677 0.03811 0.04095 0.04770 0.04859 0.04928 0.04968 0.05032 0.05294 0.05375 0.05494 0.05514 0.05652 0.05722 0.05845 0.05884 0.06701 0.07138 0.08167 0.08441 0.09517 0.10227 0.11621 0.12138 0.12358 0.12925 0.13525 0.13749 0.15338 0.15882 0.15923 0.15979 0.15990 0.15998 0.15999 0.16000 0.16004 0.16014 0.16031 0.16070 0.19810 0.20252 0.20626 0.21773 0.21990 0.22045 0.22154 0.22454 0.22948 0.23362 0.23699 0.23856 0.24068 0.24518 0.24917 0.25147 0.25641 0.27318 0.27732 0.29554 0.29974 0.30493 0.30609 0.30858 0.31999 0.32993 0.33389 0.33968 0.34351 0.34364 0.34481 0.34508 0.34601 0.34645 0.34733 0.34769 0.34789 0.34825 0.34887 0.35013 0.35120 0.35175 0.35562 0.35656 0.35830 0.36215 0.36299 0.36342 0.36361 0.36385 0.36683 0.38167 0.40006 0.40481 0.43727 0.44483 0.45480 0.46955 0.47817 0.48216 0.50837 0.51973 0.54352 0.55064 0.57202 0.59804 0.60784 0.69074 1.02805 1.04423 -3.01628388e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 2.52919 2.74351 2.59387 2.57846 2.27880 2.29086 2.79417 2.80149 2.59567 2.70630 2.62897 2.60055 2.47059 2.61226 2.89700 2.91079 2.06217 2.89030 2.06448 2.06198 2.81315 2.05454 2.05848 2.06842 2.06584 2.06427 2.56826 2.87606 2.06063 2.05949 2.91043 2.06746 2.06760 2.71050 2.03663 2.84239 2.07194 2.07138 2.58229 2.03400 2.03745 2.56817 2.03807 2.03489 2.03867 2.51522 2.05875 2.04894 2.05303 2.05354 1.87052 2.06046 2.12645 1.99221 2.26127 2.16091 1.85843 1.84264 1.97846 1.98277 1.87181 1.94654 1.86823 1.80163 1.96708 1.91926 1.85921 1.94337 1.92634 1.84267 1.99499 1.86813 1.88568 1.90373 1.92014 1.88787 2.18246 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2.59569 2.70630 2.62899 2.60049 2.47062 2.61223 2.89703 2.91076 2.06217 2.89031 2.06448 2.06197 2.81315 2.05454 2.05850 2.06842 2.06584 2.06427 2.56825 2.87607 2.06062 2.05950 2.91050 2.06746 2.06759 2.71050 2.03664 2.84239 2.07194 2.07137 2.58229 2.03400 2.03746 2.56817 2.03807 2.03489 2.03868 2.51523 2.05874 2.04894 2.05303 2.05357 1.87053 2.06044 2.12644 1.99225 2.26118 2.16098 1.85843 1.84265 1.97848 1.98274 1.87181 1.94657 1.86822 1.80162 1.96707 1.91925 1.85921 1.94339 1.92634 1.84268 1.99496 1.86815 1.88573 1.90373 1.92013 1.88785 2.18246 1.94226 2.15587 2.17794 2.08708 2.01788 1.93687 1.95455 1.93168 1.87652 1.87815 1.88309 2.02902 1.91668 2.33441 1.93047 1.81844 1.90181 1.95175 1.95249 1.90367 1.95380 1.89888 1.90265 1.91808 1.91570 1.87284 1.85868 2.18831 2.23556 1.97302 1.88436 1.91978 1.90408 1.91815 1.86069 1.83810 2.12678 2.31704 1.95281 2.11306 2.21723 1.85608 2.22425 2.20286 1.92278 2.02437 2.33598 1.93246 2.11985 2.23078 2.18743 2.01631 2.07938 2.12369 2.12066 2.03881 -0.00219 3.06414 -1.46317 2.72007 0.69002 -3.06557 0.00344 -0.00615 -3.13871 -0.86275 1.38313 -2.92094 2.78101 -1.25629 0.72283 -1.20439 2.96882 0.93933 1.47253 -0.63744 -2.66693 2.59792 -0.56982 -0.05947 3.05598 2.32547 -0.79143 -0.72797 2.43832 -3.07788 0.01620 -0.01265 3.08143 3.09442 -0.06068 0.02367 -3.13142 -0.02400 3.13208 0.01549 -3.11191 -1.03387 1.14567 3.13432 2.98500 -1.11864 0.87001 1.02640 -3.07724 -1.08859 0.45270 -2.76279 2.71478 -0.50072 -1.56820 1.49949 -1.04990 1.04729 -3.13393 3.06699 -1.11901 0.98296 1.02641 3.12360 -1.05762 1.43805 -1.60895 -2.75499 0.48119 -0.68689 2.54929 0.00039 -3.10563 3.05182 -0.05419 -3.06473 1.09524 -0.94194 -1.04644 3.11353 1.07635 1.09486 -1.02835 -3.06554 -1.11537 3.05987 1.03595 0.99677 -1.11118 -3.13509 3.05254 0.94459 -1.07932 -0.00407 3.13591 3.10067 -0.04254 2.13330 -0.99633 -2.05319 1.10038 -0.01893 3.13463 -0.00137 3.12491 -3.08799 0.03828 0.00632 3.13666 -3.13368 -0.00334 3.14099 0.00531 -0.01297 3.13454 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000004 0.001013 0.000229 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.504233e-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 1.3384 1.4518 1.3726 1.3645 1.2059 1.2123 1.4786 1.4825 1.3736 1.4321 1.3912 1.3762 1.3074 1.3823 1.533 1.5403 1.0913 1.5295 1.0925 1.0912 1.4887 1.0872 1.0893 1.0946 1.0932 1.0924 1.3591 1.5219 1.0904 1.0898 1.5401 1.0941 1.0941 1.4343 1.0777 1.5041 1.0964 1.0961 1.3665 1.0763 1.0782 1.359 1.0785 1.0768 1.0788 1.331 1.0894 1.0843 1.0864 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 11 14 8 8 10 12 12 19 20 5 5 5 9 9 11 8 8 8 13 13 27 5 5 5 14 14 29 1 1 3 4 4 5 9 9 9 31 31 32 2 2 10 1 1 1 16 16 34 15 15 15 18 18 36 14 14 21 16 16 16 24 24 39 6 6 23 6 6 7 17 17 22 2 2 21 7 7 19 18 18 25 24 24 47 1 2 5 5 5 6 6 6 7 8 8 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109.9018 106.6096 105.3152 121.8574 132.7547 111.8883 121.0674 127.0392 106.3449 127.4396 126.2155 110.1684 115.9884 133.8404 110.7227 121.4571 127.8143 125.3307 115.5264 119.1395 121.6785 121.5052 116.8155 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 15 15 11 11 11 22 22 14 14 10 10 10 12 12 12 8 8 8 12 12 12 8 8 10 10 19 19 20 20 12 12 20 20 12 12 19 19 23 23 20 20 5 5 5 11 11 11 26 26 26 5 5 9 9 26 26 8 8 8 27 27 27 28 28 28 5 5 29 29 30 30 2 2 10 10 1 1 1 34 34 34 35 35 35 15 15 15 36 36 36 37 37 37 14 14 38 38 16 16 39 39 40 40 6 6 41 41 17 17 43 43 18 18 46 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 24 24 24 11 11 15 15 15 14 14 22 22 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 19 19 19 19 20 20 20 20 20 20 23 23 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 24 24 24 24 24 24 23 23 23 23 22 22 22 22 25 25 25 3 8 16 34 35 10 17 21 44 9 11 26 9 11 26 14 29 30 14 29 30 4 6 4 6 4 5 4 5 23 41 23 41 7 42 7 42 6 42 19 45 13 27 28 13 27 28 13 27 28 1 3 1 3 1 3 31 32 33 31 32 33 31 32 33 2 17 2 17 2 17 21 38 21 38 18 36 37 18 36 37 18 36 37 24 39 40 24 39 40 24 39 40 22 43 22 43 25 46 25 46 25 46 7 45 7 45 2 44 2 44 47 48 47 -0.1146 175.5719 -83.8452 155.8365 39.5241 -175.6445 0.1946 -0.3517 -179.8341 -49.4249 79.2529 -167.3507 159.351 -71.9712 41.4252 -69.0096 170.0971 53.8164 84.3639 -36.5295 -152.8102 148.8436 -32.653 -3.4108 175.0927 133.256 -45.3307 -41.7117 139.7016 -176.3614 0.9072 -0.7202 176.5483 177.3074 -3.463 1.3513 -179.4191 -1.3717 179.455 0.887 -178.2989 -59.2345 65.6438 179.5851 171.0303 -64.0913 49.8499 58.8105 -176.3111 -62.3698 25.9434 -158.2924 155.5494 -28.6864 -89.8467 85.9174 -60.1499 60.0101 -179.5556 175.7296 -64.1104 56.3239 58.8141 178.9741 -60.5917 82.3989 -92.1785 -157.8445 27.5781 -39.349 146.0736 0.0251 -177.938 174.8564 -3.1066 -175.593 62.7546 -53.965 -59.9525 178.3952 61.6755 62.7351 -58.9173 -175.6369 -63.9032 175.3214 59.359 57.1138 -63.6616 -179.624 174.9028 54.1274 -61.835 -0.2352 179.6725 177.6547 -2.4375 122.2521 -57.0636 -117.6166 63.0678 -1.0628 179.6216 -0.0806 179.0404 -176.9206 2.2004 0.3633 179.7182 -179.5459 -0.191 179.9626 0.3016 -0.7445 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0591322515 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 3.676952 0.000000 2.241222 3.203779 0.000000 3.342153 4.546219 5.099168 0.000000 2.713398 3.335319 3.525440 2.281839 0.000000 3.171798 5.485127 4.754065 2.266361 2.348494 0.000000 4.464764 7.489936 6.117843 4.086667 4.503026 2.204456 0.000000 2.346752 3.429404 2.423262 3.523820 1.463641 2.856030 4.639347 0.000000 3.686522 3.531531 2.827112 4.769017 2.495242 4.162384 5.902000 1.523616 0.000000 3.471266 2.426063 3.963009 2.698785 1.463571 3.665239 5.854522 2.496387 2.982304 0.000000 1.326242 3.129845 1.198334 3.957347 2.478664 3.584647 5.076464 1.532295 2.534409 3.167657 0.000000 2.787895 4.307910 4.331543 1.203605 1.367481 1.413882 3.550284 2.463674 3.749309 2.386690 3.151389 0.000000 4.880849 4.639918 4.327066 5.154569 3.000530 4.376557 6.061241 2.535673 1.520945 3.491159 3.895657 4.124104 0.000000 3.208234 1.352689 3.580751 3.260196 2.492674 4.511993 6.570980 3.102708 3.646311 1.489307 3.035729 3.207209 4.569810 0.000000 1.430493 4.222145 2.718410 4.327602 4.074512 4.397657 5.333467 3.702730 4.898413 4.598059 2.372470 4.041241 6.207917 3.938125 0.000000 2.442786 5.541008 3.268717 5.456173 5.122642 4.994238 5.367914 4.469197 5.599854 5.882855 3.162473 5.028559 6.887080 5.367795 1.517171 0.000000 3.344195 2.214263 4.168900 3.316661 3.387509 4.928830 6.800964 4.054612 4.852235 2.610969 3.633680 3.641370 5.839039 1.355650 3.657175 5.172951 0.000000 3.787163 6.501857 4.503029 6.568012 6.497968 6.345470 6.545256 5.937061 7.034362 7.113357 4.557184 6.326491 8.369842 6.390067 2.517006 1.530291 5.939714 0.000000 4.110465 6.244797 5.244072 3.486679 2.981056 1.378854 2.244176 3.152172 4.112272 4.360716 4.188842 2.521665 3.950534 5.420770 5.399123 5.788488 6.058155 7.218836 0.000000 3.510708 6.415927 5.391490 2.871203 3.563349 1.364512 1.295378 3.925701 5.328218 4.809060 4.268238 2.455849 5.656823 5.418641 4.413567 4.751144 5.555137 5.938720 2.198834 0.000000 3.889526 2.212999 4.185234 4.685514 4.485926 6.100991 7.875138 4.806958 5.412446 3.703584 4.042316 4.900156 6.585815 2.225455 3.788330 5.225391 1.425214 5.748127 7.191404 6.663562 0.000000 4.039307 1.342927 3.609179 5.229892 4.406216 6.332930 8.201634 4.450307 4.698014 3.569526 3.742053 5.167520 5.920079 2.177468 4.123027 5.445318 2.218970 6.117143 7.233386 7.074816 1.353506 0.000000 4.767493 7.402323 6.038423 4.360716 4.222029 2.174131 1.368272 4.249121 5.258785 5.627869 5.032335 3.562376 5.144692 6.572009 5.868608 5.965210 7.063454 7.301322 1.358931 2.122499 8.162324 8.291889 0.000000 4.385641 6.281094 4.566216 7.271929 7.022881 7.315211 7.815775 6.423190 7.322244 7.387632 4.917618 7.065391 8.768626 6.427613 3.025549 2.522479 5.928572 1.496228 8.215273 7.101763 5.382092 5.645872 8.470180 0.000000 5.109287 6.510639 5.405477 7.648118 7.623592 8.042949 8.661484 7.210195 8.115748 7.784082 5.716438 7.627805 9.572426 6.652976 3.703877 3.597357 5.933220 2.506723 9.068048 7.830124 5.208001 5.649775 9.386593 1.326292 0.000000 2.648297 4.509746 2.971828 3.795233 2.076515 2.421589 3.848206 1.093274 2.115599 3.394202 2.097683 2.618718 2.741458 4.109814 3.993428 4.449276 4.945891 5.973733 2.390103 3.386320 5.746561 5.474184 3.336691 6.666425 7.577790 0.000000 3.969654 2.747349 2.859597 5.026415 2.832915 4.877712 6.763430 2.169807 1.090704 2.768517 2.794242 4.183578 2.165946 3.162355 5.034884 5.906843 4.433700 7.235983 5.017829 6.049613 4.825288 3.940385 6.215937 7.318796 7.981694 3.037869 0.000000 3.947316 4.139984 2.623035 5.611785 3.400769 4.745630 6.205824 2.118633 1.090317 3.991311 2.690769 4.542640 2.145250 4.451881 5.006870 5.449482 5.570820 6.863275 4.580211 5.771550 5.950750 5.147897 5.551009 7.116386 8.021131 2.396998 1.731256 0.000000 4.192164 3.238815 4.994660 2.393270 2.070334 3.809167 5.979996 3.390888 3.933769 1.087665 4.119196 2.476989 4.160601 2.116718 5.276048 6.600180 2.871694 7.776727 4.558115 4.902971 4.138273 4.245614 5.802150 8.114033 8.421269 4.134428 3.772180 4.980473 0.000000 4.215123 2.519830 4.185777 3.699545 2.080346 4.360843 6.539017 2.731784 2.614112 1.090531 3.595879 3.242522 2.906195 2.120447 5.365020 6.576498 3.415451 7.849644 4.782170 5.610980 4.278707 3.824222 6.112982 8.035912 8.472916 3.653712 2.205767 3.660246 1.745340 0.000000 5.070551 5.511233 4.710845 5.343521 3.357726 4.116047 5.491413 2.805425 2.170922 4.186988 4.197988 4.225344 1.091550 5.321021 6.425176 6.920378 6.504646 8.441011 3.381787 5.308619 7.321956 6.750580 4.430794 8.995285 9.895054 2.563813 3.076153 2.492841 4.779624 3.790760 0.000000 5.082694 4.569866 4.878525 4.657178 2.724051 4.202576 6.060150 2.830024 2.185882 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1.076348 3.241395 7.401543 7.184931 2.241154 8.510425 9.537045 2.312340 4.654459 4.235910 4.485726 4.509613 2.684087 3.230104 4.307914 6.418671 6.595257 5.881855 5.641597 6.481632 7.912365 8.038672 0.000000 3.437652 6.019959 5.368544 2.796814 3.923452 2.141868 2.137719 4.396279 5.911176 4.961524 4.360431 2.743147 6.480357 5.215651 4.002182 3.954964 5.208229 5.067332 3.242266 1.078173 6.052676 6.461652 3.197691 6.377288 7.232370 4.108312 6.438263 6.370811 5.017369 5.905610 6.305928 6.320492 7.564454 3.876011 5.066512 4.477023 3.045423 4.939461 5.331911 4.980952 4.217058 0.000000 4.437737 3.272747 5.560612 5.370505 5.482868 6.826163 8.370979 5.893988 6.565885 4.742610 5.127897 5.710037 7.745872 3.285287 4.227725 5.663314 2.258606 6.051216 8.044841 7.137096 1.078500 2.177621 8.870869 6.055772 5.745747 6.788038 5.964922 7.064454 5.069688 5.355492 8.464802 7.564501 8.353861 3.618586 3.995414 6.325465 6.109012 2.755051 7.125794 5.682018 8.336580 6.555522 0.000000 4.108836 2.075800 3.989345 6.122303 5.125141 6.918157 8.576217 4.923109 5.064097 4.481827 4.060219 5.919585 6.407986 3.196900 4.066337 5.458566 3.305793 6.036515 7.814361 7.510452 2.243601 1.076818 8.747630 5.621768 5.494955 5.903662 4.290264 5.283952 5.277406 4.629795 7.212453 6.540535 6.770181 4.172626 3.319475 5.658694 6.200725 4.339245 7.087908 6.151587 7.879104 7.262793 2.743675 0.000000 5.778423 8.116502 6.404635 5.439036 5.207710 3.248284 2.152031 5.052408 5.979920 6.646761 5.721939 4.629125 5.823198 7.572055 6.694936 6.233141 8.219103 7.529618 2.199728 3.165933 9.131058 9.031089 1.078819 8.645700 9.836577 4.044547 6.980995 6.139702 6.836752 7.075361 4.990469 5.942743 6.741197 7.166770 7.523004 5.970260 5.472075 8.210263 7.427218 7.964428 2.759482 4.184839 9.912825 9.668774 0.000000 4.632791 6.438879 4.163657 7.927315 7.185939 7.287996 7.443159 6.286742 7.019193 7.793710 4.800721 7.377926 8.444941 7.074249 3.473088 2.845736 7.143142 2.204896 7.890672 7.038385 6.516793 6.069230 7.958806 1.089442 2.090599 6.390690 7.141862 6.559462 8.656385 8.258525 8.549169 9.025713 9.047372 4.120567 3.063567 2.638770 3.827019 7.774623 2.560627 3.092299 8.430066 6.799967 6.667138 5.792004 8.561344 0.000000 5.882094 6.887402 5.675210 8.972431 8.450540 8.889179 9.293840 7.778570 8.442485 8.689980 6.240130 8.670240 9.953693 7.617890 4.542461 4.500418 7.366913 3.506547 9.718865 8.664085 6.358023 6.058874 9.926373 2.112558 1.084253 8.142845 8.278699 8.113827 9.493724 9.172920 10.265416 10.420761 10.498542 4.741224 3.871684 4.713933 5.476114 8.002840 4.108654 3.729090 10.244348 8.206613 6.148109 5.582134 10.650903 2.431089 0.000000 5.380554 6.708993 5.899812 8.045763 7.989578 8.184018 8.502850 7.597356 8.532067 8.229840 6.115223 7.947862 9.990145 7.130364 3.942969 3.939405 6.622178 2.784866 9.182825 7.786912 5.739000 5.832813 9.332427 2.112622 1.086417 7.947652 8.409888 8.405663 8.875086 8.900250 10.281818 10.295382 10.681463 3.753205 3.625848 4.560501 4.696977 7.046620 3.503681 2.457288 9.833836 7.146780 5.386213 5.652913 10.137064 3.070396 1.848972 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2566327 0.1931663 0.1465676 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 709 709 709 709 709 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 2351.6952508294 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 -0.0580612751 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2367.5948045744 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 -0.0601966028 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2357.5886662706 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 -0.0585185812 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2349.1133404088 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 -0.0576000193 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2350.8878039407 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 -0.0579237890 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2357.6950551530 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 -0.0585546465 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2356.8958504437 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 -0.0585943895 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2358.1184897464 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 -0.0587149307 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2359.1388717143 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 -0.0588222977 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2359.4461983589 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 -0.0588097866 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2359.8683935599 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 -0.0587720375 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2354.2997141836 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 -0.0613867539 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2360.0120791199 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 -0.0586651835 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2359.8549123564 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 -0.0586370239 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2407.2418529431 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 -0.0614204778 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2364.1711623117 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 -0.0587642802 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2366.3245898378 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 -0.0588914209 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2366.4861687301 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 -0.0589393648 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2366.2250865987 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 -0.0589087648 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2365.7641366404 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 -0.0588921782 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2365.9657127422 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 -0.0588992958 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2365.9266583907 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 -0.0588968129 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2365.9397807414 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 -0.0588977736 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= 1.43D-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= 710 710 710 710 710 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1164.54394214145 -1164.71802171551 -0.174079574059 -1165.11682909160 -0.398807376087 -1165.22604392546 -0.109214833867 -1165.25473780873 -0.028693883263 -1165.25569950099 -0.000961692262 -1165.25584348407 -0.000143983084 -1165.25585809516 -0.000014611085 -1165.25585920039 -0.000001105231 -1165.25585941771 -0.000000217325 -1165.25585943660 -0.000000018889 -1165.25585943815 -0.000000001551 -1165.25585943839 -0.000000000238 -1165.25585943841 -0.000000000018 -1165.25585943857 -0.000000000164 -1165.25585943874 -0.000000000165 -1165.25585944 16 1.161159699082e+03 -7.463883362284e+03 2.764090357120e+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. 3.62611528e-01 -9.41390984e-01 6.36379718e-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 0.005060869 0.004286027 -0.009555937 -0.003013657 0.008704581 0.015956583 -0.004883853 -0.007847467 0.009812382 -0.005439130 -0.003093625 -0.015292089 0.000698514 0.003798435 0.000046970 -0.003418161 -0.000314000 0.000709152 0.014922955 -0.002954329 -0.002347563 0.003776970 0.001342142 0.006542541 -0.002012799 -0.000691860 0.004240870 -0.008955587 0.003973652 -0.001569678 0.000521318 0.006345662 0.002987929 -0.000046186 0.002312032 0.004375718 -0.000075565 0.004110691 0.000827086 0.005307494 0.008963322 -0.007784143 -0.001326880 -0.009888630 -0.003650334 0.002995886 0.001844088 0.002289607 0.002638216 -0.001434168 -0.008033540 0.002329206 -0.001903569 -0.001094212 -0.002593715 0.008866168 0.007466399 -0.002533121 -0.011842588 -0.010647984 -0.000006062 -0.005811921 -0.005234227 -0.007852916 -0.013019315 0.004541620 0.006969116 0.008284260 0.007569085 0.000415253 -0.000843738 0.002257757 -0.002791917 -0.002530117 -0.001982964 -0.000706421 -0.001365991 -0.001328390 -0.000668385 -0.001262731 -0.001446435 0.000491379 -0.001747741 0.000476286 0.001695588 -0.000699641 -0.001137586 -0.000297364 -0.001561190 0.000668428 0.002028102 0.000312586 0.000009751 -0.000442041 0.000162933 -0.001955560 -0.001261083 0.000656390 0.001718069 0.000295776 0.000982014 -0.000862492 -0.000397900 0.001970716 0.001410210 -0.001397724 0.001060273 0.000911076 0.000297392 0.001577951 -0.000797003 0.000884874 0.000820292 -0.000056178 0.001396320 -0.000614868 0.001023683 -0.000075597 -0.000071641 -0.001596723 -0.000639343 -0.000833324 -0.000435823 -0.001330272 0.000153368 0.000054967 -0.000095319 -0.000783024 -0.000306067 0.000203013 0.000540750 0.000438977 0.000481934 0.000497152 0.000234419 -0.000118401 0.000433562 0.001733265 -0.001646953 -0.001053258 0.000737649 0.000616177 0.000169687 -0.001925552 0.015956583 0.004435219 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1165.25987240664 -1165.25987313766 -0.000000731021 -1165.25987311876 0.000000018895 -1165.25987315065 -0.000000031887 -1165.25987315109 -0.000000000440 -1165.25987315114 -0.000000000050 -1165.25987315113 0.000000000010 -1165.25987315125 -0.000000000125 -1165.25987315 8 1.160495055725e+03 -7.448485235903e+03 2.756849424060e+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) PT125020.900S Sat Jan 22 21:42:44 2022 1.81645330e-01 -1.08007050e+00 5.39259096e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1165.2598732 4.55E-9 6.576E-6 -6.5902306,9.4986072,-2.9083766,-1.086852,5.1097445,10.1763792 C01 [X(C18H23N3O4)] -1.0842709 -0.0378389 0.5597076 -0.000007322 0.000005239 0.000011176 0.000005986 0.000012280 -0.000009996 -0.000002462 0.000008316 -0.000010540 0.000002164 0.000004117 0.000009531 -0.000009089 -0.000003328 -0.000009358 0.000002967 -0.000033175 -0.000005521 -0.000004364 0.000009565 0.000011494 -0.000005464 -0.000005047 0.000000438 -0.000001617 0.000005682 0.000005527 0.000012113 0.000004524 0.000008998 0.000008504 -0.000006621 0.000001805 0.000006722 0.000005123 -0.000022685 0.000001385 0.000004238 0.000001924 0.000004118 -0.000008920 0.000008570 -0.000010050 -0.000001214 -0.000007789 -0.000006546 0.000020579 -0.000008042 -0.000004898 0.000002701 -0.000002276 0.000005462 -0.000017327 0.000004387 0.000004387 0.000011220 -0.000000588 -0.000018931 0.000012161 0.000003750 0.000003987 0.000002519 -0.000000390 -0.000003830 -0.000012226 0.000000785 0.000016424 -0.000005345 -0.000005202 0.000002102 0.000000528 0.000001294 -0.000005693 -0.000001842 -0.000000983 0.000002856 -0.000001354 0.000001219 -0.000000341 -0.000002593 -0.000000601 -0.000000676 0.000001388 -0.000001326 0.000000892 0.000001247 0.000000606 -0.000006529 0.000000165 -0.000000217 -0.000001175 -0.000000005 0.000000531 0.000001134 -0.000001640 0.000001207 0.000001807 -0.000000405 -0.000001940 0.000002426 0.000003777 0.000001996 0.000001839 -0.000004039 0.000001030 0.000000082 0.000000137 0.000002252 0.000001575 -0.000006360 0.000003333 0.000002197 0.000002254 -0.000000708 -0.000001295 0.000001399 -0.000000298 0.000000884 0.000000507 0.000000772 -0.000003761 -0.000005379 0.000001711 0.000001573 -0.000003468 -0.000000187 -0.000000004 -0.000001186 0.000000759 -0.000000804 0.000002094 0.000001135 0.000001404 0.000001409 0.000003661 0.000001783 -0.000002088 -0.000001131 -0.000001930 0.000000655 -0.000000678 0.000000009 -0.000000264 0.000000564 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 CONF80 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 CONF80 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/CONF80/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 1.3384 1.4518 1.3726 1.3645 1.2059 1.2123 1.4786 1.4825 1.3736 1.4321 1.3912 1.3762 1.3074 1.3823 1.533 1.5403 1.0913 1.5295 1.0925 1.0912 1.4887 1.0872 1.0893 1.0946 1.0932 1.0924 1.3591 1.5219 1.0904 1.0898 1.5401 1.0941 1.0941 1.4343 1.0777 1.5041 1.0964 1.0961 1.3665 1.0763 1.0782 1.359 1.0785 1.0768 1.0788 1.331 1.0894 1.0843 1.0864 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 48 117.6593 107.1731 118.0556 121.8364 114.145 129.5612 123.8111 106.4802 105.5753 113.3577 113.6043 107.247 111.5288 107.0416 103.2256 112.7055 109.9655 106.5246 111.347 110.3709 105.5773 114.3047 107.0362 108.0412 109.0757 110.016 108.1673 125.0455 111.2836 123.5222 124.7849 119.5791 115.6193 110.9745 111.9886 110.6767 107.5162 107.6101 107.893 116.2532 109.817 133.7532 110.6071 104.1901 108.9641 111.8272 111.8711 109.0717 111.9437 108.7977 109.011 109.8993 109.7641 107.3052 106.4954 125.381 128.0877 113.0448 107.9657 109.9971 109.0954 109.9018 106.6096 105.3152 121.8574 132.7547 111.8883 121.0674 127.0392 106.3449 127.4396 126.2155 110.1684 115.9884 133.8404 110.7227 121.4571 127.8143 125.3307 115.5264 119.1395 121.6785 121.5052 116.8155 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 15 15 11 11 11 22 22 14 14 10 10 10 12 12 12 8 8 8 12 12 12 8 8 10 10 19 19 20 20 12 12 20 20 12 12 19 19 23 23 20 20 5 5 5 11 11 11 26 26 26 5 5 9 9 26 26 8 8 8 27 27 27 28 28 28 5 5 29 29 30 30 2 2 10 10 1 1 1 34 34 34 35 35 35 15 15 15 36 36 36 37 37 37 14 14 38 38 16 16 39 39 40 40 6 6 41 41 17 17 43 43 18 18 46 46 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 24 24 24 24 11 11 15 15 15 14 14 22 22 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 19 19 19 19 20 20 20 20 20 20 23 23 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 24 24 24 24 24 24 23 23 23 23 22 22 22 22 25 25 25 25 3 8 16 34 35 10 17 21 44 9 11 26 9 11 26 14 29 30 14 29 30 4 6 4 6 4 5 4 5 23 41 23 41 7 42 7 42 6 42 19 45 13 27 28 13 27 28 13 27 28 1 3 1 3 1 3 31 32 33 31 32 33 31 32 33 2 17 2 17 2 17 21 38 21 38 18 36 37 18 36 37 18 36 37 24 39 40 24 39 40 24 39 40 22 43 22 43 25 46 25 46 25 46 7 45 7 45 2 44 2 44 47 48 47 48 -0.1146 175.5719 -83.8452 155.8365 39.5241 -175.6445 0.1946 -0.3517 -179.8341 -49.4249 79.2529 -167.3507 159.351 -71.9712 41.4252 -69.0096 170.0971 53.8164 84.3639 -36.5295 -152.8102 148.8436 -32.653 -3.4108 175.0927 133.256 -45.3307 -41.7117 139.7016 -176.3614 0.9072 -0.7202 176.5483 177.3074 -3.463 1.3513 -179.4191 -1.3717 179.455 0.887 -178.2989 -59.2345 65.6438 179.5851 171.0303 -64.0913 49.8499 58.8105 -176.3111 -62.3698 25.9434 -158.2924 155.5494 -28.6864 -89.8467 85.9174 -60.1499 60.0101 -179.5556 175.7296 -64.1104 56.3239 58.8141 178.9741 -60.5917 82.3989 -92.1785 -157.8445 27.5781 -39.349 146.0736 0.0251 -177.938 174.8564 -3.1066 -175.593 62.7546 -53.965 -59.9525 178.3952 61.6755 62.7351 -58.9173 -175.6369 -63.9032 175.3214 59.359 57.1138 -63.6616 -179.624 174.9028 54.1274 -61.835 -0.2352 179.6725 177.6547 -2.4375 122.2521 -57.0636 -117.6166 63.0678 -1.0628 179.6216 -0.0806 179.0404 -176.9206 2.2004 0.3633 179.7182 -179.5459 -0.191 179.9626 0.3016 -0.7445 179.5945 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00217 0.00236 0.00246 0.00250 0.00340 0.00433 0.00457 0.00518 0.00624 0.00651 0.00907 0.01105 0.01152 0.01236 0.01425 0.01456 0.01890 0.01913 0.02047 0.02240 0.02385 0.02612 0.02774 0.03111 0.03614 0.03888 0.03913 0.03945 0.04010 0.04290 0.04346 0.04353 0.04528 0.04570 0.04613 0.04711 0.04947 0.05155 0.05344 0.05520 0.05574 0.05805 0.05957 0.06003 0.06054 0.06371 0.06906 0.07262 0.07850 0.08956 0.09094 0.09733 0.09883 0.10008 0.10387 0.10552 0.10603 0.10621 0.11173 0.11338 0.11415 0.12096 0.12200 0.12988 0.13291 0.14325 0.14398 0.14544 0.15656 0.16053 0.16571 0.17888 0.18357 0.19658 0.19815 0.19903 0.20863 0.21448 0.21784 0.22322 0.23121 0.23442 0.23974 0.24143 0.24526 0.24752 0.26383 0.27540 0.27809 0.28545 0.29413 0.30095 0.30906 0.31040 0.32109 0.32294 0.32481 0.32722 0.32858 0.32961 0.33030 0.33380 0.33416 0.33474 0.33767 0.33826 0.34046 0.34189 0.34401 0.34531 0.34594 0.35090 0.35179 0.35305 0.35574 0.35681 0.36850 0.37022 0.37144 0.37281 0.37510 0.37544 0.37872 0.38973 0.39494 0.42741 0.43079 0.44623 0.45770 0.46335 0.46360 0.46675 0.54389 0.55556 0.57884 0.62346 0.83211 0.86030 Angle between quadratic step and forces= 76.19 degrees. 1 2 0.00045095 0.00000010 0.00000006 0.00000001 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 2.52919 2.74351 2.59387 2.57846 2.27880 2.29086 2.79417 2.80149 2.59567 2.70630 2.62897 2.60055 2.47059 2.61226 2.89700 2.91079 2.06217 2.89030 2.06448 2.06198 2.81315 2.05454 2.05848 2.06842 2.06584 2.06427 2.56826 2.87606 2.06063 2.05949 2.91043 2.06746 2.06760 2.71050 2.03663 2.84239 2.07194 2.07138 2.58229 2.03400 2.03745 2.56817 2.03807 2.03489 2.03867 2.51522 2.05875 2.04894 2.05303 2.05354 1.87052 2.06046 2.12645 1.99221 2.26127 2.16091 1.85843 1.84264 1.97846 1.98277 1.87181 1.94654 1.86823 1.80163 1.96708 1.91926 1.85921 1.94337 1.92634 1.84267 1.99499 1.86813 1.88568 1.90373 1.92014 1.88787 2.18246 1.94227 2.15587 2.17791 2.08705 2.01794 1.93687 1.95457 1.93167 1.87651 1.87815 1.88309 2.02900 1.91667 2.33443 1.93046 1.81846 1.90178 1.95175 1.95252 1.90366 1.95379 1.89888 1.90260 1.91811 1.91575 1.87283 1.85869 2.18831 2.23555 1.97300 1.88436 1.91981 1.90407 1.91815 1.86069 1.83810 2.12681 2.31701 1.95282 2.11303 2.21725 1.85607 2.22424 2.20288 1.92280 2.02438 2.33596 1.93248 2.11983 2.23078 2.18743 2.01632 2.07938 2.12369 2.12067 2.03881 -0.00200 3.06431 -1.46338 2.71986 0.68983 -3.06557 0.00340 -0.00614 -3.13870 -0.86263 1.38322 -2.92082 2.78120 -1.25613 0.72301 -1.20444 2.96875 0.93927 1.47243 -0.63756 -2.66704 2.59781 -0.56990 -0.05953 3.05594 2.32576 -0.79117 -0.72801 2.43825 -3.07809 0.01583 -0.01257 3.08135 3.09460 -0.06044 0.02359 -3.13145 -0.02394 3.13208 0.01548 -3.11190 -1.03384 1.14570 3.13435 2.98504 -1.11860 0.87005 1.02644 -3.07721 -1.08856 0.45280 -2.76272 2.71485 -0.50067 -1.56812 1.49954 -1.04981 1.04737 -3.13384 3.06706 -1.11894 0.98304 1.02650 3.12369 -1.05752 1.43813 -1.60882 -2.75491 0.48133 -0.68677 2.54946 0.00044 -3.10560 3.05182 -0.05422 -3.06468 1.09527 -0.94187 -1.04637 3.11358 1.07644 1.09493 -1.02830 -3.06544 -1.11532 3.05994 1.03601 0.99682 -1.11111 -3.13503 3.05263 0.94470 -1.07922 -0.00411 3.13588 3.10066 -0.04254 2.13370 -0.99595 -2.05280 1.10074 -0.01855 3.13499 -0.00141 3.12484 -3.08785 0.03840 0.00634 3.13667 -3.13367 -0.00333 3.14094 0.00526 -0.01299 3.13452 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00002 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 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0.00002 0.00005 -0.00015 0.00011 0.00000 0.00002 0.00001 -0.00002 0.00000 0.00003 -0.00000 -0.00001 0.00000 -0.00002 -0.00000 0.00002 -0.00000 -0.00001 -0.00005 0.00001 0.00006 0.00001 -0.00003 -0.00001 0.00002 -0.00002 0.00000 0.00001 0.00005 -0.00006 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00003 0.00001 0.00001 -0.00002 -0.00002 0.00004 0.00002 -0.00004 0.00004 0.00005 -0.00002 0.00006 -0.00003 -0.00006 -0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00003 -0.00003 0.00004 0.00001 0.00001 0.00000 -0.00006 0.00007 -0.00000 0.00004 -0.00004 0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00004 -0.00002 0.00003 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00009 -0.00004 0.00013 0.00014 0.00009 0.00006 0.00004 -0.00001 0.00001 -0.00011 -0.00008 -0.00011 -0.00025 -0.00023 -0.00026 -0.00008 -0.00008 -0.00011 0.00005 0.00005 0.00002 0.00020 0.00016 0.00007 0.00004 -0.00059 -0.00055 0.00014 0.00017 0.00055 0.00075 -0.00007 0.00013 -0.00051 -0.00055 0.00008 0.00004 -0.00005 -0.00001 0.00000 -0.00004 0.00003 0.00005 0.00004 0.00003 0.00005 0.00003 0.00004 0.00006 0.00004 0.00001 0.00006 0.00003 0.00008 0.00003 0.00008 -0.00009 -0.00008 -0.00008 -0.00009 -0.00008 -0.00008 -0.00009 -0.00008 -0.00009 -0.00001 0.00002 -0.00001 0.00002 -0.00003 -0.00001 -0.00005 0.00001 -0.00007 -0.00001 -0.00032 -0.00030 -0.00032 -0.00035 -0.00033 -0.00036 -0.00032 -0.00030 -0.00033 -0.00010 -0.00013 -0.00010 -0.00011 -0.00014 -0.00012 -0.00017 -0.00020 -0.00017 0.00004 0.00003 -0.00003 -0.00003 -0.00071 -0.00065 -0.00072 -0.00066 -0.00068 -0.00062 0.00004 0.00010 -0.00019 -0.00013 -0.00002 -0.00004 -0.00001 -0.00004 0.00010 0.00010 0.00003 0.00004 -0.00002 0.00001 -0.00004 0.00003 -0.00001 -0.00002 0.00001 -0.00005 0.00001 0.00001 0.00004 -0.00007 0.00002 -0.00004 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00002 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00009 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 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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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2566327 0.1931663 0.1465676 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= 1.43D-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= 710 710 710 710 710 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.25987315124 -1165.25987315113 0.000000000109 -1165.25987315 2 1.160495055749e+03 -7.448485239159e+03 2.756849427291e+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. 14865 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 77.56% 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= 2.06D+02 5.66D+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= 7.11D+01 1.68D+00. 144 vectors produced by pass 2 Test12= 5.48D-14 1.00D-09 XBig12= 5.85D-01 6.74D-02. 144 vectors produced by pass 3 Test12= 5.48D-14 1.00D-09 XBig12= 2.88D-03 6.16D-03. 144 vectors produced by pass 4 Test12= 5.48D-14 1.00D-09 XBig12= 6.58D-06 2.76D-04. 122 vectors produced by pass 5 Test12= 5.48D-14 1.00D-09 XBig12= 1.03D-08 7.70D-06. 38 vectors produced by pass 6 Test12= 5.48D-14 1.00D-09 XBig12= 1.45D-11 3.34D-07. 3 vectors produced by pass 7 Test12= 5.48D-14 1.00D-09 XBig12= 2.22D-14 1.57D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 883 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 234.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 253.965 -19.403 235.037 -17.142 -2.697 215.619 345.806 -26.435 334.310 -25.233 -5.359 368.754 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT63927.400S Sat Jan 22 23:56:10 2022 1.81645719e-01 -1.08007058e+00 5.39258740e-01 2.53964938e+02 -1.94029388e+01 2.35036688e+02 -1.71421400e+01 -2.69734493e+00 2.15618736e+02 -1.8080 -0.0006 0.0001 0.0005 2.9823 4.4979 16.8192 23.8120 31.4053 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 22-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/CONF80/opt-b3 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction pefurazoate CONF80 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 2365.9397807414 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 -0.0588977736 0.000000 3.138345 0.000000 2.258097 3.383171 0.000000 3.426313 4.430956 5.290849 0.000000 2.684612 3.197381 3.634308 2.292643 0.000000 3.225093 5.262964 4.615463 2.287908 2.374605 0.000000 4.512388 7.183960 5.783871 4.125929 4.539551 2.223616 0.000000 2.379181 3.262437 2.424536 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3.202655 4.987018 5.941806 4.526413 7.266419 5.099302 6.047165 4.913882 3.981936 6.286330 7.358439 7.975822 3.039009 0.000000 3.953777 4.017345 2.520732 5.658196 3.417572 4.789622 6.263332 2.119514 1.091152 4.013532 2.648760 4.577796 2.166057 4.517483 4.982401 5.517411 5.748998 6.868465 4.656866 5.811979 6.069357 5.117216 5.626116 6.974943 7.810210 2.418658 1.739064 0.000000 4.127062 3.304885 5.278628 2.366936 2.079473 3.851309 6.038898 3.418750 3.943764 1.087213 4.237535 2.478061 4.156311 2.110929 5.363558 6.510451 2.825078 7.814373 4.651577 4.929704 4.140033 4.303093 5.892356 8.405031 8.884857 4.140014 3.755552 4.990392 0.000000 4.092606 2.590104 4.435305 3.700271 2.093941 4.420372 6.613578 2.739751 2.604628 1.089302 3.662601 3.259716 2.910761 2.124325 5.361537 6.518472 3.395045 7.863386 4.914958 5.645822 4.295855 3.891886 6.235173 8.207935 8.718604 3.650770 2.162829 3.645059 1.762703 0.000000 5.157956 5.464048 4.604727 5.382530 3.399682 4.248940 5.709987 2.814429 2.176207 4.216448 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4.787418 5.601217 5.836974 5.300414 5.596670 7.171794 6.969106 7.741030 0.000000 2.079387 3.540863 2.465388 5.293185 4.580406 5.264654 6.217537 4.034002 4.913364 4.905840 2.544467 4.876313 6.371278 4.041277 1.089836 2.177117 4.098901 2.829713 6.160327 5.367020 3.606416 3.234493 6.659756 2.793256 3.290603 4.527656 4.828305 4.876855 5.730565 5.462523 6.721660 6.695364 7.068681 1.775787 0.000000 2.705744 5.396259 2.755450 5.771561 5.041963 4.749839 4.878641 4.179222 5.217722 5.984221 2.919885 5.072144 6.469619 5.667565 2.141575 1.094051 5.953411 2.171632 5.278274 4.519362 5.864312 5.516995 5.326832 2.772056 4.001527 4.040177 5.629467 4.921234 6.773283 6.533970 6.408747 6.971888 7.253258 3.064528 2.492892 0.000000 2.640399 5.702873 3.884511 4.864838 4.861328 4.010392 3.859265 4.479891 5.841713 5.842532 3.485852 4.423948 6.937104 5.568344 2.144366 1.094125 5.589469 2.169964 4.808768 3.377931 5.740296 5.793519 4.700454 3.472682 4.526613 4.288995 6.278373 5.840648 6.395185 6.624156 6.839337 7.201118 7.874714 2.513325 3.065554 1.762442 0.000000 3.921265 3.271445 5.634436 2.988379 3.790731 4.965659 6.732306 4.812786 5.700845 3.019436 4.701102 3.676162 6.483489 2.169043 4.466220 5.800882 1.077740 6.677555 6.220448 5.429322 2.264064 3.284680 7.142519 7.214944 7.351587 5.594747 5.334493 6.512600 2.849792 3.920833 7.098987 5.997255 7.261026 3.873519 4.796271 6.451105 5.799646 0.000000 4.584765 7.244856 5.126844 7.209327 7.108235 6.430847 5.980618 6.512912 7.663413 7.955122 5.232468 6.817723 8.909258 7.415843 3.464623 2.148457 7.294648 1.096425 7.109925 5.728490 7.021167 6.992965 6.837889 2.131564 3.197785 6.366075 8.000840 7.415275 8.599162 8.664280 8.826008 9.323631 9.730960 3.775753 3.831243 2.501932 2.438084 7.602223 0.000000 4.098422 6.435993 5.157697 6.477561 6.682078 6.273971 6.227122 6.373383 7.595729 7.270759 5.055640 6.337951 8.896491 6.506171 2.782179 2.174423 6.112309 1.096125 7.241132 5.631244 5.747075 5.967732 7.186386 2.141579 2.647617 6.469504 7.748439 7.550520 7.821451 8.077704 8.987925 9.149683 9.747954 2.607022 3.180481 3.077415 2.518130 6.341592 1.758042 0.000000 4.628180 6.049926 5.141233 3.893705 2.973978 2.162087 3.320538 3.050108 3.732121 4.278990 4.288691 2.877725 3.318820 5.469428 5.945833 6.115330 6.373132 7.632353 1.076348 3.241395 7.401543 7.184931 2.241154 8.510425 9.537045 2.312340 4.654459 4.235910 4.485726 4.509613 2.684087 3.230104 4.307914 6.418671 6.595257 5.881855 5.641597 6.481632 7.912365 8.038672 0.000000 3.437652 6.019959 5.368544 2.796814 3.923452 2.141868 2.137719 4.396279 5.911176 4.961524 4.360431 2.743147 6.480357 5.215651 4.002182 3.954964 5.208229 5.067332 3.242266 1.078173 6.052676 6.461652 3.197691 6.377288 7.232370 4.108312 6.438263 6.370811 5.017369 5.905610 6.305928 6.320492 7.564454 3.876011 5.066512 4.477023 3.045423 4.939461 5.331911 4.980952 4.217058 0.000000 4.437737 3.272747 5.560612 5.370505 5.482868 6.826163 8.370979 5.893988 6.565885 4.742610 5.127897 5.710037 7.745872 3.285287 4.227725 5.663314 2.258606 6.051216 8.044841 7.137096 1.078500 2.177621 8.870869 6.055772 5.745747 6.788038 5.964922 7.064454 5.069688 5.355492 8.464802 7.564501 8.353861 3.618586 3.995414 6.325465 6.109012 2.755051 7.125794 5.682018 8.336580 6.555522 0.000000 4.108836 2.075800 3.989345 6.122303 5.125141 6.918157 8.576217 4.923109 5.064097 4.481827 4.060219 5.919585 6.407986 3.196900 4.066337 5.458566 3.305793 6.036515 7.814361 7.510452 2.243601 1.076818 8.747630 5.621768 5.494955 5.903662 4.290264 5.283952 5.277406 4.629795 7.212453 6.540535 6.770181 4.172626 3.319475 5.658694 6.200725 4.339245 7.087908 6.151587 7.879104 7.262793 2.743675 0.000000 5.778423 8.116502 6.404635 5.439036 5.207710 3.248284 2.152031 5.052408 5.979920 6.646761 5.721939 4.629125 5.823198 7.572055 6.694936 6.233141 8.219103 7.529618 2.199728 3.165933 9.131058 9.031089 1.078819 8.645700 9.836577 4.044547 6.980995 6.139702 6.836752 7.075361 4.990469 5.942743 6.741197 7.166770 7.523004 5.970260 5.472075 8.210263 7.427218 7.964428 2.759482 4.184839 9.912825 9.668774 0.000000 4.632791 6.438879 4.163657 7.927315 7.185939 7.287996 7.443159 6.286742 7.019193 7.793710 4.800721 7.377926 8.444941 7.074249 3.473088 2.845736 7.143142 2.204896 7.890672 7.038385 6.516793 6.069230 7.958806 1.089442 2.090599 6.390690 7.141862 6.559462 8.656385 8.258525 8.549169 9.025713 9.047372 4.120567 3.063567 2.638770 3.827019 7.774623 2.560627 3.092299 8.430066 6.799967 6.667138 5.792004 8.561344 0.000000 5.882094 6.887402 5.675210 8.972431 8.450540 8.889179 9.293840 7.778570 8.442485 8.689980 6.240130 8.670240 9.953693 7.617890 4.542461 4.500418 7.366913 3.506547 9.718865 8.664085 6.358023 6.058874 9.926373 2.112558 1.084253 8.142845 8.278699 8.113827 9.493724 9.172920 10.265416 10.420761 10.498542 4.741224 3.871684 4.713933 5.476114 8.002840 4.108654 3.729090 10.244348 8.206613 6.148109 5.582134 10.650903 2.431089 0.000000 5.380554 6.708993 5.899812 8.045763 7.989578 8.184018 8.502850 7.597356 8.532067 8.229840 6.115223 7.947862 9.990145 7.130364 3.942969 3.939405 6.622178 2.784866 9.182825 7.786912 5.739000 5.832813 9.332427 2.112622 1.086417 7.947652 8.409888 8.405663 8.875086 8.900250 10.281818 10.295382 10.681463 3.753205 3.625848 4.560501 4.696977 7.046620 3.503681 2.457288 9.833836 7.146780 5.386213 5.652913 10.137064 3.070396 1.848972 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2566327 0.1931663 0.1465676 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= 1.43D-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= 710 710 710 710 710 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.25987315125 -1165.25987315 1 1.160495055760e+03 -7.448485235201e+03 2.756849423321e+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. PT407.400S Sat Jan 22 23:57:04 2022 GINC-ESTREMERA PAULAPLA 22-Jan-2022 0 Wavefunction pefurazoate CONF80 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.2598732 RMSD=1.598e-09 Dipole=-1.0842708,-0.0378394,0.5597069 Quadrupole=-6.5902294,9.4986049,-2.9083755,-1.0868493,5.1097454,10.176379 PG=C01 [X(C18H23N3O4)] 0 0.1203110554 -0.7378271103 -0.0007938834 0 -2.9466860282 -0.1244578525 0.257115549 0 -0.2978254818 -0.9040365347 2.2120181072 0 0.1067280014 1.7699480628 -2.3354238086 0 -0.4811667646 1.8757310099 -0.121964201 0 1.7952835343 1.9006338929 -0.7971703642 0 3.9666736301 1.4366653764 -0.9166110036 0 -0.165287764 1.2956104259 1.2008989222 0 -1.0286378756 1.8611917371 2.3344371644 0 -1.901932387 1.9190976316 -0.543033663 0 -0.1554063743 -0.2446379335 1.2124763916 0 0.4126300564 1.8328130082 -1.1640674029 0 -0.8855924761 3.3764291156 2.4857883711 0 -2.4973339356 0.5849300701 -0.8286665385 0 0.2619680867 -2.1771858533 -0.1269542467 0 1.6724920232 -2.6112566591 0.244965863 0 -2.625703536 -0.1654436847 -1.9545040961 0 1.8893308098 -4.1190619193 0.018007143 0 2.4320634447 2.7464915796 0.1052983137 0 2.7830991761 1.1494002151 -1.3918652738 0 -3.1901090024 -1.4192308424 -1.5461253352 0 -3.3591757199 -1.3421521816 -0.1998687571 0 3.7606395405 2.4412910754 0.0102990677 0 1.0214899759 -4.9775573154 0.8967769335 0 0.1535240892 -5.8899218168 0.4657485779 0 0.8703264386 1.5536396249 1.428404494 0 -2.0721659095 1.5729190417 2.1879718999 0 -0.7107029027 1.356515247 3.2481289242 0 -1.949329234 2.5291156011 -1.4417351818 0 -2.4703148202 2.421396396 0.2387688722 0 0.150321181 3.652005569 2.7071539813 0 -1.1805748111 3.908184231 1.5773290536 0 -1.507426112 3.7425513803 3.3058752565 0 0.0396042659 -2.3767720649 -1.1756562679 0 -0.4895882325 -2.6629091293 0.4951218574 0 1.8523069588 -2.3631206375 1.2952247517 0 2.3901144224 -2.0403160164 -0.351821311 0 -2.3201197197 0.135508225 -2.9432257687 0 2.9424146428 -4.3440962386 0.2242136444 0 1.716086681 -4.3683181618 -1.0352490945 0 1.8906695873 3.4853436443 0.6705552377 0 2.5464644841 0.4157515686 -2.1456690344 0 -3.4371756711 -2.2619754096 -2.1721455556 0 -3.7456275129 -2.0188578173 0.5432741569 0 4.5827560046 2.8926810773 0.5434233084 0 1.1259157705 -4.8090944833 1.9680374188 0 -0.4433978749 -6.4778444891 1.1539605328 0 0.0137029234 -6.0845278783 -0.5939118785 Gaussian 16 22-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/CONF80/opt-b3 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum pefurazoate CONF80 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 2365.9397807414 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 -0.0588977736 0.000000 3.138345 0.000000 2.258097 3.383171 0.000000 3.426313 4.430956 5.290849 0.000000 2.684612 3.197381 3.634308 2.292643 0.000000 3.225093 5.262964 4.615463 2.287908 2.374605 0.000000 4.512388 7.183960 5.783871 4.125929 4.539551 2.223616 0.000000 2.379181 3.262437 2.424536 3.578347 1.478610 2.863944 4.645089 0.000000 3.678082 3.454993 2.862789 4.806764 2.516713 4.216996 5.975171 1.533025 0.000000 3.382712 2.430611 4.258351 2.696224 1.482483 3.705986 5.900240 2.538892 3.007629 0.000000 1.338387 2.952694 1.205891 4.088382 2.526424 3.527898 4.934707 1.540324 2.540836 3.288453 0.000000 2.836696 4.139526 4.403754 1.212272 1.373570 1.432112 3.584605 2.493119 3.783860 2.397984 3.207246 0.000000 4.911419 4.633713 4.329296 5.177796 3.035791 4.488083 6.235663 2.549429 1.529481 3.511485 3.907252 4.170081 0.000000 3.047478 1.372615 4.037403 3.233531 2.496102 4.489837 6.520474 3.172167 3.713642 1.488655 3.215443 3.183959 4.623396 0.000000 1.451805 3.828402 2.721226 4.525627 4.120487 4.407818 5.235296 3.742467 4.902306 4.651357 2.388099 4.144683 6.243874 3.966791 0.000000 2.445282 5.246058 3.265891 5.320243 4.990585 4.632308 4.795644 4.422087 5.627147 5.824222 3.142956 4.829325 6.886034 5.362438 1.521946 0.000000 3.418363 2.235167 4.829539 3.370018 3.481901 5.015299 6.863193 4.259682 5.005286 2.619429 4.017263 3.721464 5.940458 1.359062 3.965563 5.412407 0.000000 3.816089 6.277029 4.464720 6.587621 6.447976 6.075368 6.004579 5.910953 7.045837 7.151770 4.540800 6.245219 8.364958 6.487467 2.537756 1.540132 6.317233 0.000000 4.182814 6.098881 5.021645 3.509693 3.049063 1.391191 2.261630 3.170431 4.210614 4.459645 4.107030 2.554253 4.131633 5.462929 5.385708 5.413125 6.188955 6.887525 0.000000 3.547837 6.096908 5.166882 2.904883 3.577099 1.376152 1.307378 3.928968 5.377854 4.823118 4.166624 2.477513 5.784043 5.340299 4.361454 4.249142 5.594687 5.526595 2.217076 0.000000 3.716348 2.233242 4.770154 4.654352 4.497041 6.036272 7.731233 4.905716 5.521947 3.716185 4.266025 4.868417 6.675738 2.238603 3.808593 5.317313 1.434332 5.961234 7.189525 6.503912 0.000000 3.537184 1.364464 3.921863 5.124281 4.317844 6.118895 7.867885 4.372741 4.702715 3.588464 3.669250 5.023604 5.966270 2.202681 3.716891 5.208280 2.236374 5.941845 7.095674 6.734703 1.359019 0.000000 4.833105 7.185555 5.701747 4.393653 4.281387 2.192474 1.382348 4.259462 5.354933 5.713456 4.898455 3.599799 5.346962 6.581198 5.795677 5.472081 7.172231 6.822030 1.366487 2.142576 8.101789 8.065382 0.000000 4.426406 6.301441 4.479288 7.537423 7.089667 7.125849 7.287300 6.391679 7.282745 7.627798 4.887257 7.141354 8.714988 6.804450 3.076846 2.539299 6.677444 1.504127 7.891583 6.773534 6.030508 5.797330 7.957895 0.000000 5.173282 6.549458 5.302096 8.156124 7.813680 8.061209 8.374360 7.230073 8.060351 8.137772 5.702830 7.897092 9.540733 7.115214 3.761312 3.620173 6.808185 2.519810 8.939200 7.740636 5.934189 5.784835 9.089985 1.330999 0.000000 2.802847 4.330994 2.831749 3.846593 2.081807 2.434981 3.885891 1.091254 2.126393 3.421337 2.081479 2.647326 2.742968 4.168202 4.087579 4.403448 5.159607 5.933560 2.369078 3.431622 5.845761 5.378250 3.339589 6.554541 7.539703 0.000000 3.864867 2.715526 3.046994 5.024690 2.821131 4.896492 6.791508 2.165040 1.092476 2.758117 2.815861 4.180661 2.179289 3.202655 4.987018 5.941806 4.526413 7.266419 5.099302 6.047165 4.913882 3.981936 6.286330 7.358439 7.975822 3.039009 0.000000 3.953777 4.017345 2.520732 5.658196 3.417572 4.789622 6.263332 2.119514 1.091152 4.013532 2.648760 4.577796 2.166057 4.517483 4.982401 5.517411 5.748998 6.868465 4.656866 5.811979 6.069357 5.117216 5.626116 6.974943 7.810210 2.418658 1.739064 0.000000 4.127062 3.304885 5.278628 2.366936 2.079473 3.851309 6.038898 3.418750 3.943764 1.087213 4.237535 2.478061 4.156311 2.110929 5.363558 6.510451 2.825078 7.814373 4.651577 4.929704 4.140033 4.303093 5.892356 8.405031 8.884857 4.140014 3.755552 4.990392 0.000000 4.092606 2.590104 4.435305 3.700271 2.093941 4.420372 6.613578 2.739751 2.604628 1.089302 3.662601 3.259716 2.910761 2.124325 5.361537 6.518472 3.395045 7.863386 4.914958 5.645822 4.295855 3.891886 6.235173 8.207935 8.718604 3.650770 2.162829 3.645059 1.762703 0.000000 5.157956 5.464048 4.604727 5.382530 3.399682 4.248940 5.709987 2.814429 2.176207 4.216448 4.184658 4.285396 1.094560 5.377644 6.482600 6.899843 6.634025 8.405067 3.577144 5.476907 7.413926 6.760840 4.666182 8.860347 9.801647 2.560615 3.087329 2.510636 4.783586 3.804610 0.000000 5.076239 4.596120 4.933512 4.640995 2.740006 4.303979 6.230755 2.828082 2.187802 2.995457 4.293020 3.789554 1.093196 4.308908 6.482071 7.240048 5.581818 8.734557 4.070327 5.669014 6.494270 5.955734 5.387296 9.179795 9.950795 3.126061 2.573185 3.085995 3.406987 2.380275 1.764487 0.000000 5.801498 5.130318 4.924473 6.190389 4.035878 5.579922 7.287816 3.495680 2.170816 4.277233 4.701910 5.226290 1.092367 5.295746 7.068123 7.736402 6.647899 9.173494 5.172563 6.870357 7.281300 6.447746 6.348749 9.393586 10.178881 3.737638 2.505183 2.516202 4.920113 3.475593 1.764877 1.766957 0.000000 2.018157 4.005457 3.709332 4.306374 4.411944 4.639166 5.480081 4.379085 5.605554 4.756498 3.207367 4.226096 6.881968 3.915116 1.090439 2.177033 3.549710 2.807471 5.797632 4.472963 3.388979 3.684332 6.202123 3.467443 3.879357 4.787418 5.601217 5.836974 5.300414 5.596670 7.171794 6.969106 7.741030 0.000000 2.079387 3.540863 2.465388 5.293185 4.580406 5.264654 6.217537 4.034002 4.913364 4.905840 2.544467 4.876313 6.371278 4.041277 1.089836 2.177117 4.098901 2.829713 6.160327 5.367020 3.606416 3.234493 6.659756 2.793256 3.290603 4.527656 4.828305 4.876855 5.730565 5.462523 6.721660 6.695364 7.068681 1.775787 0.000000 2.705744 5.396259 2.755450 5.771561 5.041963 4.749839 4.878641 4.179222 5.217722 5.984221 2.919885 5.072144 6.469619 5.667565 2.141575 1.094051 5.953411 2.171632 5.278274 4.519362 5.864312 5.516995 5.326832 2.772056 4.001527 4.040177 5.629467 4.921234 6.773283 6.533970 6.408747 6.971888 7.253258 3.064528 2.492892 0.000000 2.640399 5.702873 3.884511 4.864838 4.861328 4.010392 3.859265 4.479891 5.841713 5.842532 3.485852 4.423948 6.937104 5.568344 2.144366 1.094125 5.589469 2.169964 4.808768 3.377931 5.740296 5.793519 4.700454 3.472682 4.526613 4.288995 6.278373 5.840648 6.395185 6.624156 6.839337 7.201118 7.874714 2.513325 3.065554 1.762442 0.000000 3.921265 3.271445 5.634436 2.988379 3.790731 4.965659 6.732306 4.812786 5.700845 3.019436 4.701102 3.676162 6.483489 2.169043 4.466220 5.800882 1.077740 6.677555 6.220448 5.429322 2.264064 3.284680 7.142519 7.214944 7.351587 5.594747 5.334493 6.512600 2.849792 3.920833 7.098987 5.997255 7.261026 3.873519 4.796271 6.451105 5.799646 0.000000 4.584765 7.244856 5.126844 7.209327 7.108235 6.430847 5.980618 6.512912 7.663413 7.955122 5.232468 6.817723 8.909258 7.415843 3.464623 2.148457 7.294648 1.096425 7.109925 5.728490 7.021167 6.992965 6.837889 2.131564 3.197785 6.366075 8.000840 7.415275 8.599162 8.664280 8.826008 9.323631 9.730960 3.775753 3.831243 2.501932 2.438084 7.602223 0.000000 4.098422 6.435993 5.157697 6.477561 6.682078 6.273971 6.227122 6.373383 7.595729 7.270759 5.055640 6.337951 8.896491 6.506171 2.782179 2.174423 6.112309 1.096125 7.241132 5.631244 5.747075 5.967732 7.186386 2.141579 2.647617 6.469504 7.748439 7.550520 7.821451 8.077704 8.987925 9.149683 9.747954 2.607022 3.180481 3.077415 2.518130 6.341592 1.758042 0.000000 4.628180 6.049926 5.141233 3.893705 2.973978 2.162087 3.320538 3.050108 3.732121 4.278990 4.288691 2.877725 3.318820 5.469428 5.945833 6.115330 6.373132 7.632353 1.076348 3.241395 7.401543 7.184931 2.241154 8.510425 9.537045 2.312340 4.654459 4.235910 4.485726 4.509613 2.684087 3.230104 4.307914 6.418671 6.595257 5.881855 5.641597 6.481632 7.912365 8.038672 0.000000 3.437652 6.019959 5.368544 2.796814 3.923452 2.141868 2.137719 4.396279 5.911176 4.961524 4.360431 2.743147 6.480357 5.215651 4.002182 3.954964 5.208229 5.067332 3.242266 1.078173 6.052676 6.461652 3.197691 6.377288 7.232370 4.108312 6.438263 6.370811 5.017369 5.905610 6.305928 6.320492 7.564454 3.876011 5.066512 4.477023 3.045423 4.939461 5.331911 4.980952 4.217058 0.000000 4.437737 3.272747 5.560612 5.370505 5.482868 6.826163 8.370979 5.893988 6.565885 4.742610 5.127897 5.710037 7.745872 3.285287 4.227725 5.663314 2.258606 6.051216 8.044841 7.137096 1.078500 2.177621 8.870869 6.055772 5.745747 6.788038 5.964922 7.064454 5.069688 5.355492 8.464802 7.564501 8.353861 3.618586 3.995414 6.325465 6.109012 2.755051 7.125794 5.682018 8.336580 6.555522 0.000000 4.108836 2.075800 3.989345 6.122303 5.125141 6.918157 8.576217 4.923109 5.064097 4.481827 4.060219 5.919585 6.407986 3.196900 4.066337 5.458566 3.305793 6.036515 7.814361 7.510452 2.243601 1.076818 8.747630 5.621768 5.494955 5.903662 4.290264 5.283952 5.277406 4.629795 7.212453 6.540535 6.770181 4.172626 3.319475 5.658694 6.200725 4.339245 7.087908 6.151587 7.879104 7.262793 2.743675 0.000000 5.778423 8.116502 6.404635 5.439036 5.207710 3.248284 2.152031 5.052408 5.979920 6.646761 5.721939 4.629125 5.823198 7.572055 6.694936 6.233141 8.219103 7.529618 2.199728 3.165933 9.131058 9.031089 1.078819 8.645700 9.836577 4.044547 6.980995 6.139702 6.836752 7.075361 4.990469 5.942743 6.741197 7.166770 7.523004 5.970260 5.472075 8.210263 7.427218 7.964428 2.759482 4.184839 9.912825 9.668774 0.000000 4.632791 6.438879 4.163657 7.927315 7.185939 7.287996 7.443159 6.286742 7.019193 7.793710 4.800721 7.377926 8.444941 7.074249 3.473088 2.845736 7.143142 2.204896 7.890672 7.038385 6.516793 6.069230 7.958806 1.089442 2.090599 6.390690 7.141862 6.559462 8.656385 8.258525 8.549169 9.025713 9.047372 4.120567 3.063567 2.638770 3.827019 7.774623 2.560627 3.092299 8.430066 6.799967 6.667138 5.792004 8.561344 0.000000 5.882094 6.887402 5.675210 8.972431 8.450540 8.889179 9.293840 7.778570 8.442485 8.689980 6.240130 8.670240 9.953693 7.617890 4.542461 4.500418 7.366913 3.506547 9.718865 8.664085 6.358023 6.058874 9.926373 2.112558 1.084253 8.142845 8.278699 8.113827 9.493724 9.172920 10.265416 10.420761 10.498542 4.741224 3.871684 4.713933 5.476114 8.002840 4.108654 3.729090 10.244348 8.206613 6.148109 5.582134 10.650903 2.431089 0.000000 5.380554 6.708993 5.899812 8.045763 7.989578 8.184018 8.502850 7.597356 8.532067 8.229840 6.115223 7.947862 9.990145 7.130364 3.942969 3.939405 6.622178 2.784866 9.182825 7.786912 5.739000 5.832813 9.332427 2.112622 1.086417 7.947652 8.409888 8.405663 8.875086 8.900250 10.281818 10.295382 10.681463 3.753205 3.625848 4.560501 4.696977 7.046620 3.503681 2.457288 9.833836 7.146780 5.386213 5.652913 10.137064 3.070396 1.848972 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2566327 0.1931663 0.1465676 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= 1.43D-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= 710 710 710 710 710 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.25987315126 -1165.25987315 1 1.160495055760e+03 -7.448485235201e+03 2.756849423321e+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 4.9172 252.15 0.0112 0.000 92 93 0.69687 -1165.07917115 2 Singlet-A 5.1175 242.28 0.0297 0.000 91 93 0.67447 3 Singlet-A 5.4182 228.83 0.0338 0.000 89 93 0.45299 89 95 -0.15749 89 97 0.16496 90 93 0.33304 90 95 -0.11576 90 97 0.11936 91 93 -0.10920 92 95 -0.11674 4 Singlet-A 5.5507 223.37 0.0088 0.000 85 93 0.10176 87 93 -0.11534 88 93 0.30863 92 95 0.48024 92 96 -0.19624 92 97 -0.21402 5 Singlet-A 5.6134 220.87 0.0121 0.000 84 93 -0.10274 85 93 0.18297 87 93 -0.16885 88 93 0.42810 91 95 -0.11465 92 94 0.10624 92 95 -0.31811 92 96 0.12145 92 97 0.12949 6 Singlet-A 5.7139 216.99 0.1413 0.000 85 93 0.10759 87 93 -0.21199 88 93 -0.29005 89 95 -0.11940 89 97 0.10754 91 94 0.12621 92 94 0.45969 92 95 0.10521 92 97 -0.10916 7 Singlet-A 5.7268 216.50 0.0511 0.000 87 93 0.35167 88 93 0.26804 89 93 0.11919 91 95 0.17552 92 94 0.41442 92 97 -0.10422 8 Singlet-A 5.7506 215.60 0.0043 0.000 92 94 -0.13697 92 96 0.49178 92 97 -0.33755 92 98 0.27124 92 99 -0.18342 9 Singlet-A 5.8001 213.76 0.0101 0.000 91 94 0.67041 10 Singlet-A 5.8180 213.11 0.0160 0.000 87 93 -0.16200 91 95 0.58154 91 96 -0.21266 91 99 -0.11016 PT29666.900S Sun Jan 23 00:58:58 2022 GINC-ESTREMERA PAULAPLA 23-Jan-2022 0 Electronic spectrum pefurazoate CONF80 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.2598732 RMSD=2.274e-09 PG=C01 [X(C18H23N3O4)] 0 0.1203110554 -0.7378271103 -0.0007938834 0 -2.9466860282 -0.1244578525 0.257115549 0 -0.2978254818 -0.9040365347 2.2120181072 0 0.1067280014 1.7699480628 -2.3354238086 0 -0.4811667646 1.8757310099 -0.121964201 0 1.7952835343 1.9006338929 -0.7971703642 0 3.9666736301 1.4366653764 -0.9166110036 0 -0.165287764 1.2956104259 1.2008989222 0 -1.0286378756 1.8611917371 2.3344371644 0 -1.901932387 1.9190976316 -0.543033663 0 -0.1554063743 -0.2446379335 1.2124763916 0 0.4126300564 1.8328130082 -1.1640674029 0 -0.8855924761 3.3764291156 2.4857883711 0 -2.4973339356 0.5849300701 -0.8286665385 0 0.2619680867 -2.1771858533 -0.1269542467 0 1.6724920232 -2.6112566591 0.244965863 0 -2.625703536 -0.1654436847 -1.9545040961 0 1.8893308098 -4.1190619193 0.018007143 0 2.4320634447 2.7464915796 0.1052983137 0 2.7830991761 1.1494002151 -1.3918652738 0 -3.1901090024 -1.4192308424 -1.5461253352 0 -3.3591757199 -1.3421521816 -0.1998687571 0 3.7606395405 2.4412910754 0.0102990677 0 1.0214899759 -4.9775573154 0.8967769335 0 0.1535240892 -5.8899218168 0.4657485779 0 0.8703264386 1.5536396249 1.428404494 0 -2.0721659095 1.5729190417 2.1879718999 0 -0.7107029027 1.356515247 3.2481289242 0 -1.949329234 2.5291156011 -1.4417351818 0 -2.4703148202 2.421396396 0.2387688722 0 0.150321181 3.652005569 2.7071539813 0 -1.1805748111 3.908184231 1.5773290536 0 -1.507426112 3.7425513803 3.3058752565 0 0.0396042659 -2.3767720649 -1.1756562679 0 -0.4895882325 -2.6629091293 0.4951218574 0 1.8523069588 -2.3631206375 1.2952247517 0 2.3901144224 -2.0403160164 -0.351821311 0 -2.3201197197 0.135508225 -2.9432257687 0 2.9424146428 -4.3440962386 0.2242136444 0 1.716086681 -4.3683181618 -1.0352490945 0 1.8906695873 3.4853436443 0.6705552377 0 2.5464644841 0.4157515686 -2.1456690344 0 -3.4371756711 -2.2619754096 -2.1721455556 0 -3.7456275129 -2.0188578173 0.5432741569 0 4.5827560046 2.8926810773 0.5434233084 0 1.1259157705 -4.8090944833 1.9680374188 0 -0.4433978749 -6.4778444891 1.1539605328 0 0.0137029234 -6.0845278783 -0.5939118785 Gaussian 16 23-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C18H23N3O4)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/gas/CONF80/opt-b3 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point pefurazoate CONF80 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 2365.9397807414 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 -0.0588977736 0.000000 3.138345 0.000000 2.258097 3.383171 0.000000 3.426313 4.430956 5.290849 0.000000 2.684612 3.197381 3.634308 2.292643 0.000000 3.225093 5.262964 4.615463 2.287908 2.374605 0.000000 4.512388 7.183960 5.783871 4.125929 4.539551 2.223616 0.000000 2.379181 3.262437 2.424536 3.578347 1.478610 2.863944 4.645089 0.000000 3.678082 3.454993 2.862789 4.806764 2.516713 4.216996 5.975171 1.533025 0.000000 3.382712 2.430611 4.258351 2.696224 1.482483 3.705986 5.900240 2.538892 3.007629 0.000000 1.338387 2.952694 1.205891 4.088382 2.526424 3.527898 4.934707 1.540324 2.540836 3.288453 0.000000 2.836696 4.139526 4.403754 1.212272 1.373570 1.432112 3.584605 2.493119 3.783860 2.397984 3.207246 0.000000 4.911419 4.633713 4.329296 5.177796 3.035791 4.488083 6.235663 2.549429 1.529481 3.511485 3.907252 4.170081 0.000000 3.047478 1.372615 4.037403 3.233531 2.496102 4.489837 6.520474 3.172167 3.713642 1.488655 3.215443 3.183959 4.623396 0.000000 1.451805 3.828402 2.721226 4.525627 4.120487 4.407818 5.235296 3.742467 4.902306 4.651357 2.388099 4.144683 6.243874 3.966791 0.000000 2.445282 5.246058 3.265891 5.320243 4.990585 4.632308 4.795644 4.422087 5.627147 5.824222 3.142956 4.829325 6.886034 5.362438 1.521946 0.000000 3.418363 2.235167 4.829539 3.370018 3.481901 5.015299 6.863193 4.259682 5.005286 2.619429 4.017263 3.721464 5.940458 1.359062 3.965563 5.412407 0.000000 3.816089 6.277029 4.464720 6.587621 6.447976 6.075368 6.004579 5.910953 7.045837 7.151770 4.540800 6.245219 8.364958 6.487467 2.537756 1.540132 6.317233 0.000000 4.182814 6.098881 5.021645 3.509693 3.049063 1.391191 2.261630 3.170431 4.210614 4.459645 4.107030 2.554253 4.131633 5.462929 5.385708 5.413125 6.188955 6.887525 0.000000 3.547837 6.096908 5.166882 2.904883 3.577099 1.376152 1.307378 3.928968 5.377854 4.823118 4.166624 2.477513 5.784043 5.340299 4.361454 4.249142 5.594687 5.526595 2.217076 0.000000 3.716348 2.233242 4.770154 4.654352 4.497041 6.036272 7.731233 4.905716 5.521947 3.716185 4.266025 4.868417 6.675738 2.238603 3.808593 5.317313 1.434332 5.961234 7.189525 6.503912 0.000000 3.537184 1.364464 3.921863 5.124281 4.317844 6.118895 7.867885 4.372741 4.702715 3.588464 3.669250 5.023604 5.966270 2.202681 3.716891 5.208280 2.236374 5.941845 7.095674 6.734703 1.359019 0.000000 4.833105 7.185555 5.701747 4.393653 4.281387 2.192474 1.382348 4.259462 5.354933 5.713456 4.898455 3.599799 5.346962 6.581198 5.795677 5.472081 7.172231 6.822030 1.366487 2.142576 8.101789 8.065382 0.000000 4.426406 6.301441 4.479288 7.537423 7.089667 7.125849 7.287300 6.391679 7.282745 7.627798 4.887257 7.141354 8.714988 6.804450 3.076846 2.539299 6.677444 1.504127 7.891583 6.773534 6.030508 5.797330 7.957895 0.000000 5.173282 6.549458 5.302096 8.156124 7.813680 8.061209 8.374360 7.230073 8.060351 8.137772 5.702830 7.897092 9.540733 7.115214 3.761312 3.620173 6.808185 2.519810 8.939200 7.740636 5.934189 5.784835 9.089985 1.330999 0.000000 2.802847 4.330994 2.831749 3.846593 2.081807 2.434981 3.885891 1.091254 2.126393 3.421337 2.081479 2.647326 2.742968 4.168202 4.087579 4.403448 5.159607 5.933560 2.369078 3.431622 5.845761 5.378250 3.339589 6.554541 7.539703 0.000000 3.864867 2.715526 3.046994 5.024690 2.821131 4.896492 6.791508 2.165040 1.092476 2.758117 2.815861 4.180661 2.179289 3.202655 4.987018 5.941806 4.526413 7.266419 5.099302 6.047165 4.913882 3.981936 6.286330 7.358439 7.975822 3.039009 0.000000 3.953777 4.017345 2.520732 5.658196 3.417572 4.789622 6.263332 2.119514 1.091152 4.013532 2.648760 4.577796 2.166057 4.517483 4.982401 5.517411 5.748998 6.868465 4.656866 5.811979 6.069357 5.117216 5.626116 6.974943 7.810210 2.418658 1.739064 0.000000 4.127062 3.304885 5.278628 2.366936 2.079473 3.851309 6.038898 3.418750 3.943764 1.087213 4.237535 2.478061 4.156311 2.110929 5.363558 6.510451 2.825078 7.814373 4.651577 4.929704 4.140033 4.303093 5.892356 8.405031 8.884857 4.140014 3.755552 4.990392 0.000000 4.092606 2.590104 4.435305 3.700271 2.093941 4.420372 6.613578 2.739751 2.604628 1.089302 3.662601 3.259716 2.910761 2.124325 5.361537 6.518472 3.395045 7.863386 4.914958 5.645822 4.295855 3.891886 6.235173 8.207935 8.718604 3.650770 2.162829 3.645059 1.762703 0.000000 5.157956 5.464048 4.604727 5.382530 3.399682 4.248940 5.709987 2.814429 2.176207 4.216448 4.184658 4.285396 1.094560 5.377644 6.482600 6.899843 6.634025 8.405067 3.577144 5.476907 7.413926 6.760840 4.666182 8.860347 9.801647 2.560615 3.087329 2.510636 4.783586 3.804610 0.000000 5.076239 4.596120 4.933512 4.640995 2.740006 4.303979 6.230755 2.828082 2.187802 2.995457 4.293020 3.789554 1.093196 4.308908 6.482071 7.240048 5.581818 8.734557 4.070327 5.669014 6.494270 5.955734 5.387296 9.179795 9.950795 3.126061 2.573185 3.085995 3.406987 2.380275 1.764487 0.000000 5.801498 5.130318 4.924473 6.190389 4.035878 5.579922 7.287816 3.495680 2.170816 4.277233 4.701910 5.226290 1.092367 5.295746 7.068123 7.736402 6.647899 9.173494 5.172563 6.870357 7.281300 6.447746 6.348749 9.393586 10.178881 3.737638 2.505183 2.516202 4.920113 3.475593 1.764877 1.766957 0.000000 2.018157 4.005457 3.709332 4.306374 4.411944 4.639166 5.480081 4.379085 5.605554 4.756498 3.207367 4.226096 6.881968 3.915116 1.090439 2.177033 3.549710 2.807471 5.797632 4.472963 3.388979 3.684332 6.202123 3.467443 3.879357 4.787418 5.601217 5.836974 5.300414 5.596670 7.171794 6.969106 7.741030 0.000000 2.079387 3.540863 2.465388 5.293185 4.580406 5.264654 6.217537 4.034002 4.913364 4.905840 2.544467 4.876313 6.371278 4.041277 1.089836 2.177117 4.098901 2.829713 6.160327 5.367020 3.606416 3.234493 6.659756 2.793256 3.290603 4.527656 4.828305 4.876855 5.730565 5.462523 6.721660 6.695364 7.068681 1.775787 0.000000 2.705744 5.396259 2.755450 5.771561 5.041963 4.749839 4.878641 4.179222 5.217722 5.984221 2.919885 5.072144 6.469619 5.667565 2.141575 1.094051 5.953411 2.171632 5.278274 4.519362 5.864312 5.516995 5.326832 2.772056 4.001527 4.040177 5.629467 4.921234 6.773283 6.533970 6.408747 6.971888 7.253258 3.064528 2.492892 0.000000 2.640399 5.702873 3.884511 4.864838 4.861328 4.010392 3.859265 4.479891 5.841713 5.842532 3.485852 4.423948 6.937104 5.568344 2.144366 1.094125 5.589469 2.169964 4.808768 3.377931 5.740296 5.793519 4.700454 3.472682 4.526613 4.288995 6.278373 5.840648 6.395185 6.624156 6.839337 7.201118 7.874714 2.513325 3.065554 1.762442 0.000000 3.921265 3.271445 5.634436 2.988379 3.790731 4.965659 6.732306 4.812786 5.700845 3.019436 4.701102 3.676162 6.483489 2.169043 4.466220 5.800882 1.077740 6.677555 6.220448 5.429322 2.264064 3.284680 7.142519 7.214944 7.351587 5.594747 5.334493 6.512600 2.849792 3.920833 7.098987 5.997255 7.261026 3.873519 4.796271 6.451105 5.799646 0.000000 4.584765 7.244856 5.126844 7.209327 7.108235 6.430847 5.980618 6.512912 7.663413 7.955122 5.232468 6.817723 8.909258 7.415843 3.464623 2.148457 7.294648 1.096425 7.109925 5.728490 7.021167 6.992965 6.837889 2.131564 3.197785 6.366075 8.000840 7.415275 8.599162 8.664280 8.826008 9.323631 9.730960 3.775753 3.831243 2.501932 2.438084 7.602223 0.000000 4.098422 6.435993 5.157697 6.477561 6.682078 6.273971 6.227122 6.373383 7.595729 7.270759 5.055640 6.337951 8.896491 6.506171 2.782179 2.174423 6.112309 1.096125 7.241132 5.631244 5.747075 5.967732 7.186386 2.141579 2.647617 6.469504 7.748439 7.550520 7.821451 8.077704 8.987925 9.149683 9.747954 2.607022 3.180481 3.077415 2.518130 6.341592 1.758042 0.000000 4.628180 6.049926 5.141233 3.893705 2.973978 2.162087 3.320538 3.050108 3.732121 4.278990 4.288691 2.877725 3.318820 5.469428 5.945833 6.115330 6.373132 7.632353 1.076348 3.241395 7.401543 7.184931 2.241154 8.510425 9.537045 2.312340 4.654459 4.235910 4.485726 4.509613 2.684087 3.230104 4.307914 6.418671 6.595257 5.881855 5.641597 6.481632 7.912365 8.038672 0.000000 3.437652 6.019959 5.368544 2.796814 3.923452 2.141868 2.137719 4.396279 5.911176 4.961524 4.360431 2.743147 6.480357 5.215651 4.002182 3.954964 5.208229 5.067332 3.242266 1.078173 6.052676 6.461652 3.197691 6.377288 7.232370 4.108312 6.438263 6.370811 5.017369 5.905610 6.305928 6.320492 7.564454 3.876011 5.066512 4.477023 3.045423 4.939461 5.331911 4.980952 4.217058 0.000000 4.437737 3.272747 5.560612 5.370505 5.482868 6.826163 8.370979 5.893988 6.565885 4.742610 5.127897 5.710037 7.745872 3.285287 4.227725 5.663314 2.258606 6.051216 8.044841 7.137096 1.078500 2.177621 8.870869 6.055772 5.745747 6.788038 5.964922 7.064454 5.069688 5.355492 8.464802 7.564501 8.353861 3.618586 3.995414 6.325465 6.109012 2.755051 7.125794 5.682018 8.336580 6.555522 0.000000 4.108836 2.075800 3.989345 6.122303 5.125141 6.918157 8.576217 4.923109 5.064097 4.481827 4.060219 5.919585 6.407986 3.196900 4.066337 5.458566 3.305793 6.036515 7.814361 7.510452 2.243601 1.076818 8.747630 5.621768 5.494955 5.903662 4.290264 5.283952 5.277406 4.629795 7.212453 6.540535 6.770181 4.172626 3.319475 5.658694 6.200725 4.339245 7.087908 6.151587 7.879104 7.262793 2.743675 0.000000 5.778423 8.116502 6.404635 5.439036 5.207710 3.248284 2.152031 5.052408 5.979920 6.646761 5.721939 4.629125 5.823198 7.572055 6.694936 6.233141 8.219103 7.529618 2.199728 3.165933 9.131058 9.031089 1.078819 8.645700 9.836577 4.044547 6.980995 6.139702 6.836752 7.075361 4.990469 5.942743 6.741197 7.166770 7.523004 5.970260 5.472075 8.210263 7.427218 7.964428 2.759482 4.184839 9.912825 9.668774 0.000000 4.632791 6.438879 4.163657 7.927315 7.185939 7.287996 7.443159 6.286742 7.019193 7.793710 4.800721 7.377926 8.444941 7.074249 3.473088 2.845736 7.143142 2.204896 7.890672 7.038385 6.516793 6.069230 7.958806 1.089442 2.090599 6.390690 7.141862 6.559462 8.656385 8.258525 8.549169 9.025713 9.047372 4.120567 3.063567 2.638770 3.827019 7.774623 2.560627 3.092299 8.430066 6.799967 6.667138 5.792004 8.561344 0.000000 5.882094 6.887402 5.675210 8.972431 8.450540 8.889179 9.293840 7.778570 8.442485 8.689980 6.240130 8.670240 9.953693 7.617890 4.542461 4.500418 7.366913 3.506547 9.718865 8.664085 6.358023 6.058874 9.926373 2.112558 1.084253 8.142845 8.278699 8.113827 9.493724 9.172920 10.265416 10.420761 10.498542 4.741224 3.871684 4.713933 5.476114 8.002840 4.108654 3.729090 10.244348 8.206613 6.148109 5.582134 10.650903 2.431089 0.000000 5.380554 6.708993 5.899812 8.045763 7.989578 8.184018 8.502850 7.597356 8.532067 8.229840 6.115223 7.947862 9.990145 7.130364 3.942969 3.939405 6.622178 2.784866 9.182825 7.786912 5.739000 5.832813 9.332427 2.112622 1.086417 7.947652 8.409888 8.405663 8.875086 8.900250 10.281818 10.295382 10.681463 3.753205 3.625848 4.560501 4.696977 7.046620 3.503681 2.457288 9.833836 7.146780 5.386213 5.652913 10.137064 3.070396 1.848972 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2566327 0.1931663 0.1465676 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= 1.81D-06 NBF= 1182 NBsUse= 1181 1.00D-06 EigRej= 7.37D-07 NBFU= 1181 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1321 1321 1321 1321 1321 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.26617493179 -1165.34022684267 -0.074051910882 -1165.34013553111 0.000091311558 -1165.34051296171 -0.000377430591 -1165.34060163460 -0.000088672890 -1165.34060954547 -0.000007910871 -1165.34061010147 -0.000000556000 -1165.34061016013 -0.000000058665 -1165.34061016472 -0.000000004586 -1165.34061016542 -0.000000000702 -1165.34061016537 0.000000000049 -1165.34061017 11 1.160146778135e+03 -7.448571045702e+03 2.757202774434e+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. PT22167.100S Sun Jan 23 01:45:25 2022 GINC-ESTREMERA PAULAPLA 23-Jan-2022 0 Single Point pefurazoate CONF80 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.3406102 RMSD=4.666e-09 Dipole=-1.0609661,-0.0199446,0.5454317 Quadrupole=-6.317589,9.2098276,-2.8922386,-1.2075985,4.8788432,9.9475672 PG=C01 [X(C18H23N3O4)] 0 0.1203110554 -0.7378271103 -0.0007938834 0 -2.9466860282 -0.1244578525 0.257115549 0 -0.2978254818 -0.9040365347 2.2120181072 0 0.1067280014 1.7699480628 -2.3354238086 0 -0.4811667646 1.8757310099 -0.121964201 0 1.7952835343 1.9006338929 -0.7971703642 0 3.9666736301 1.4366653764 -0.9166110036 0 -0.165287764 1.2956104259 1.2008989222 0 -1.0286378756 1.8611917371 2.3344371644 0 -1.901932387 1.9190976316 -0.543033663 0 -0.1554063743 -0.2446379335 1.2124763916 0 0.4126300564 1.8328130082 -1.1640674029 0 -0.8855924761 3.3764291156 2.4857883711 0 -2.4973339356 0.5849300701 -0.8286665385 0 0.2619680867 -2.1771858533 -0.1269542467 0 1.6724920232 -2.6112566591 0.244965863 0 -2.625703536 -0.1654436847 -1.9545040961 0 1.8893308098 -4.1190619193 0.018007143 0 2.4320634447 2.7464915796 0.1052983137 0 2.7830991761 1.1494002151 -1.3918652738 0 -3.1901090024 -1.4192308424 -1.5461253352 0 -3.3591757199 -1.3421521816 -0.1998687571 0 3.7606395405 2.4412910754 0.0102990677 0 1.0214899759 -4.9775573154 0.8967769335 0 0.1535240892 -5.8899218168 0.4657485779 0 0.8703264386 1.5536396249 1.428404494 0 -2.0721659095 1.5729190417 2.1879718999 0 -0.7107029027 1.356515247 3.2481289242 0 -1.949329234 2.5291156011 -1.4417351818 0 -2.4703148202 2.421396396 0.2387688722 0 0.150321181 3.652005569 2.7071539813 0 -1.1805748111 3.908184231 1.5773290536 0 -1.507426112 3.7425513803 3.3058752565 0 0.0396042659 -2.3767720649 -1.1756562679 0 -0.4895882325 -2.6629091293 0.4951218574 0 1.8523069588 -2.3631206375 1.2952247517 0 2.3901144224 -2.0403160164 -0.351821311 0 -2.3201197197 0.135508225 -2.9432257687 0 2.9424146428 -4.3440962386 0.2242136444 0 1.716086681 -4.3683181618 -1.0352490945 0 1.8906695873 3.4853436443 0.6705552377 0 2.5464644841 0.4157515686 -2.1456690344 0 -3.4371756711 -2.2619754096 -2.1721455556 0 -3.7456275129 -2.0188578173 0.5432741569 0 4.5827560046 2.8926810773 0.5434233084 0 1.1259157705 -4.8090944833 1.9680374188 0 -0.4433978749 -6.4778444891 1.1539605328 0 0.0137029234 -6.0845278783 -0.5939118785