Gaussian 16 GINC-ESTREMERA PAULAPLA Optimization pefurazoate CONF11 gas EM64L-G16RevC.01 10-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-3045697/Gau-30556.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-3045697/" chk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/gas/CONF11/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 CONF11 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 1.327 1.4309 1.3516 1.3419 1.1976 1.204 1.4655 1.4626 1.3675 1.4127 1.3792 1.3639 1.296 1.3689 1.5225 1.5329 1.0927 1.5213 1.0906 1.0908 1.49 1.088 1.0902 1.0893 1.0916 1.0907 1.3566 1.5128 1.0926 1.0929 1.53 1.0935 1.0941 1.4249 1.077 1.4958 1.0962 1.0916 1.3585 1.0762 1.0787 1.3535 1.0772 1.077 1.0781 1.327 1.0874 1.0819 1.0843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 48 118.6378 107.7673 116.7347 121.168 114.9059 129.4598 123.8304 106.6256 105.7303 113.2737 110.8397 107.7346 112.0805 107.0395 105.3869 112.7795 111.1922 107.0864 110.9929 109.3827 105.0225 114.9767 107.5752 108.2015 109.8686 109.3886 106.4768 124.9981 109.6875 125.241 124.9167 119.5456 115.4822 110.5798 111.3652 112.5386 107.1493 107.4498 107.5114 117.1583 109.6957 133.1384 107.7869 108.6541 110.0197 111.4557 111.043 107.8592 113.6304 109.7519 107.3711 110.3261 109.446 105.992 106.2455 125.7712 127.9833 112.1474 108.4598 110.6746 109.4224 109.4543 106.5121 105.1699 122.5018 132.2342 111.8002 121.9781 126.2065 105.9281 127.5756 126.4951 110.3604 116.642 132.9975 110.657 121.605 127.7342 124.8546 116.0852 119.0585 121.1529 122.1328 116.7142 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4.689 -178.2948 -168.3554 70.7309 -47.1414 -178.5816 0.5529 -0.5091 179.5752 -52.4451 74.5382 -170.6392 158.7118 -74.3049 40.5177 -63.5557 173.7043 59.0379 87.229 -35.511 -150.1774 141.6608 -41.0712 -7.7118 169.5563 139.7557 -37.6694 -36.4478 146.1271 -177.3223 -0.4545 -0.613 176.2547 178.2027 -3.1319 1.261 179.9264 -1.3398 -179.9368 0.9274 -178.4117 -58.1536 67.266 -178.5284 175.5187 -59.0617 55.1439 60.4431 -174.1373 -59.9317 54.1887 -128.804 -178.1738 -1.1665 -62.0942 114.9131 -178.8354 -59.8172 60.991 55.6371 174.6553 -64.5365 -59.7864 59.2318 -179.96 105.7201 -73.1631 -132.778 48.3387 -16.2338 164.883 -0.3819 179.7228 178.5627 -1.3326 66.8864 -57.1666 -171.9408 -173.9695 61.9775 -52.7967 -53.6871 -177.74 67.4858 179.4067 58.4517 -58.0503 -56.852 -177.807 65.691 59.4021 -61.5528 -178.0549 0.0701 179.6876 179.9623 -0.4201 120.984 -58.5347 -118.6179 61.8634 -2.2483 178.233 -0.1736 179.1148 -176.6051 2.6832 0.2695 -179.8335 -179.3534 0.5436 -179.6929 0.4119 -0.1874 179.9173 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2405.0852419661 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= 1.51D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 Berny optimization. local minimum Step number 17 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00148 0.00237 0.00468 0.00478 0.00551 0.00620 0.00782 0.00917 0.01218 0.01716 0.01736 0.01801 0.01918 0.01961 0.02087 0.02289 0.02315 0.02378 0.02387 0.02477 0.02538 0.02579 0.02647 0.02709 0.02957 0.03064 0.03108 0.03364 0.03702 0.03804 0.04277 0.04790 0.04909 0.04915 0.05122 0.05247 0.05439 0.05474 0.05519 0.05624 0.05664 0.05836 0.06454 0.06856 0.07093 0.08356 0.08474 0.08591 0.09344 0.10313 0.11310 0.12387 0.12489 0.12931 0.13566 0.14275 0.15448 0.15961 0.15974 0.15994 0.15998 0.15999 0.16002 0.16009 0.16019 0.16055 0.16098 0.16324 0.19732 0.20469 0.21564 0.21929 0.22043 0.22091 0.22235 0.22560 0.23501 0.23722 0.24070 0.24188 0.24764 0.24995 0.25454 0.26147 0.27026 0.29157 0.29383 0.29540 0.30383 0.31092 0.32080 0.32909 0.33319 0.34083 0.34175 0.34372 0.34390 0.34435 0.34581 0.34628 0.34702 0.34735 0.34757 0.34764 0.34876 0.34931 0.34999 0.35146 0.35258 0.35593 0.35773 0.36151 0.36213 0.36314 0.36332 0.36375 0.36700 0.36795 0.39172 0.40006 0.43317 0.45068 0.46703 0.47083 0.47513 0.49548 0.50325 0.51319 0.53773 0.54551 0.55524 0.58752 0.60430 0.60726 0.65298 1.02552 1.05311 1.09015 -2.07748647e-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 2.53424 2.74514 2.59153 2.57117 2.27619 2.29260 2.80337 2.79876 2.60219 2.69538 2.63131 2.60164 2.46942 2.61514 2.88993 2.91351 2.06022 2.89048 2.06369 2.06417 2.81959 2.05565 2.05854 2.06412 2.06832 2.06579 2.57323 2.86593 2.06394 2.06537 2.90764 2.06928 2.07128 2.70844 2.03710 2.84064 2.07651 2.06529 2.58032 2.03308 2.03707 2.57021 2.03812 2.03454 2.03856 2.51723 2.06014 2.05014 2.05244 2.05084 1.87176 2.04245 2.11719 1.99419 2.26619 2.15663 1.85917 1.84439 1.97522 1.94045 1.87068 1.94903 1.89102 1.82901 1.96977 1.91834 1.86358 1.94450 1.92434 1.83694 2.00248 1.86076 1.88954 1.91832 1.90319 1.88603 2.17905 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2.61516 2.88991 2.91353 2.06021 2.89048 2.06369 2.06418 2.81960 2.05566 2.05854 2.06412 2.06832 2.06580 2.57324 2.86591 2.06394 2.06537 2.90765 2.06928 2.07129 2.70844 2.03710 2.84064 2.07651 2.06529 2.58032 2.03308 2.03707 2.57022 2.03812 2.03453 2.03856 2.51723 2.06014 2.05014 2.05244 2.05083 1.87176 2.04242 2.11720 1.99421 2.26620 2.15662 1.85916 1.84439 1.97521 1.94044 1.87069 1.94903 1.89100 1.82903 1.96976 1.91837 1.86356 1.94450 1.92434 1.83694 2.00247 1.86077 1.88952 1.91836 1.90317 1.88602 2.17906 1.91504 2.18799 2.17676 2.08701 2.01878 1.93166 1.93965 1.95173 1.87711 1.88292 1.87782 2.03531 1.91543 2.33184 1.86838 1.87850 1.89748 1.96161 1.96075 1.89436 1.97552 1.90058 1.88388 1.92173 1.91638 1.86194 1.85814 2.18229 2.24265 1.96311 1.88901 1.91733 1.90871 1.91926 1.86348 1.83817 2.12642 2.31719 1.95118 2.11791 2.21378 1.85429 2.22528 2.20361 1.92515 2.02551 2.33252 1.93158 2.11961 2.23190 2.18439 2.01851 2.08026 2.11276 2.12862 2.04179 0.10796 -3.08166 -3.02917 1.14156 -0.90715 -3.10443 0.00497 -0.00509 3.13259 -0.90501 1.30506 -2.98874 2.79141 -1.28170 0.70769 -1.09632 3.05888 1.03343 1.52894 -0.59905 -2.62450 2.47377 -0.70624 -0.12711 2.97606 2.46082 -0.64446 -0.62075 2.55716 -3.10000 -0.00866 -0.01057 3.08077 3.11528 -0.05133 0.02175 3.13833 -0.02311 -3.13800 0.01601 -3.11167 -1.02865 1.15366 3.13748 3.04902 -1.05186 0.93196 1.04336 -3.05752 -1.07370 0.92215 -2.26778 -3.13665 -0.04339 -1.09317 2.00009 3.13765 -1.06102 1.03782 0.96962 3.05413 -1.13022 -1.06331 1.02121 3.12004 1.82248 -1.27726 -2.36433 0.81911 -0.29984 2.88361 -0.00297 -3.13025 3.09887 -0.02841 1.17572 -0.96779 -2.98276 -3.04853 1.09115 -0.92382 -0.90596 -3.04947 1.21875 -3.11827 1.05424 -0.97430 -0.98652 -3.09721 1.15744 1.05854 -1.05214 -3.08068 -0.00014 3.13677 3.12647 -0.01980 2.16384 -0.97033 -2.01999 1.12902 0.02096 -3.11321 -0.00299 3.12356 -3.08643 0.04012 0.00324 -3.13349 -3.13374 0.01271 -3.13976 0.00844 -0.00583 -3.14082 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.000882 0.000162 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.036162e-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 1.3411 1.4527 1.3714 1.3606 1.2045 1.2132 1.4835 1.481 1.377 1.4263 1.3924 1.3767 1.3068 1.3839 1.5293 1.5418 1.0902 1.5296 1.0921 1.0923 1.4921 1.0878 1.0893 1.0923 1.0945 1.0932 1.3617 1.5166 1.0922 1.0929 1.5387 1.095 1.0961 1.4332 1.078 1.5032 1.0988 1.0929 1.3654 1.0759 1.078 1.3601 1.0785 1.0766 1.0788 1.3321 1.0902 1.0849 1.0861 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 11 14 8 8 10 12 12 19 20 5 5 5 9 9 11 8 8 8 13 13 27 5 5 5 14 14 29 1 1 3 4 4 5 9 9 9 31 31 32 2 2 10 1 1 1 16 16 34 15 15 15 18 18 36 14 14 21 16 16 16 24 24 39 6 6 23 6 6 7 17 17 22 2 2 21 7 7 19 18 18 25 24 24 47 1 2 5 5 5 6 6 6 7 8 8 8 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106.7688 105.3194 121.8341 132.7657 111.7945 121.347 126.8408 106.2428 127.4997 126.2569 110.3027 116.0536 133.6432 110.6712 121.4449 127.8784 125.1567 115.6518 119.1901 121.0534 121.9604 116.9852 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6.1811 -176.5699 -173.5434 65.4221 -51.96 -177.869 0.2953 -0.2951 179.48 -51.8539 74.7746 -171.2435 159.9356 -73.436 40.546 -62.8062 175.2729 59.2221 87.6102 -34.3107 -150.3615 141.7391 -40.4626 -7.2811 170.5171 140.9901 -36.9291 -35.5676 146.5132 -177.6139 -0.4938 -0.6053 176.5148 178.4925 -2.9413 1.2488 179.8149 -1.3281 -179.798 0.9218 -178.2849 -58.9386 66.0974 179.7613 174.6935 -60.2705 53.3935 59.7788 -175.1852 -61.5212 52.8233 -129.945 -179.7277 -2.4961 -62.6446 114.5871 179.7784 -60.7879 59.4667 55.5609 174.9945 -64.7509 -60.9172 58.5164 178.771 104.4121 -73.2016 -135.4775 46.9088 -17.1903 165.1959 -0.1835 -179.353 177.5499 -1.6196 67.3636 -55.4492 -170.8988 -174.6667 62.5205 -52.9291 -51.9088 -174.7216 69.8288 -178.6586 60.4077 -55.8183 -56.5199 -177.4535 66.3204 60.6546 -60.2791 -176.5051 0.0025 179.7295 179.1337 -1.1394 123.9948 -55.5806 -115.7195 64.7051 1.2173 -178.3581 -0.1744 178.9681 -176.8411 2.3013 0.1814 -179.5393 -179.5499 0.7293 -179.8959 0.4776 -0.3343 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0622713632 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 3.946486 0.000000 2.240111 3.131126 0.000000 3.416778 4.579895 5.020616 0.000000 2.773237 3.389803 3.471074 2.281350 0.000000 3.161006 5.567437 4.802292 2.263312 2.351183 0.000000 4.407216 7.595971 6.241953 4.074906 4.506834 2.202857 0.000000 2.341188 3.514285 2.429545 3.523361 1.465498 2.874205 4.666658 0.000000 3.686380 3.584215 2.829675 4.768394 2.495816 4.175412 5.927211 1.522545 0.000000 3.587138 2.425962 3.833527 2.698457 1.462585 3.664405 5.853769 2.493053 2.976780 0.000000 1.326966 3.229069 1.197619 3.937408 2.468977 3.611422 5.128016 1.532901 2.534286 3.143773 0.000000 2.836641 4.366490 4.296903 1.203979 1.367534 1.412663 3.545883 2.468257 3.751687 2.386196 3.147288 0.000000 4.873080 4.668020 4.338148 5.162963 3.004412 4.380750 6.069868 2.534971 1.521287 3.494373 3.896405 4.128538 0.000000 3.359806 1.351613 3.379921 3.265035 2.489872 4.519383 6.581672 3.087185 3.623983 1.489961 2.991004 3.211995 4.559757 0.000000 1.430886 4.494068 2.715110 4.373092 4.113790 4.383598 5.278072 3.698703 4.902829 4.690865 2.372402 4.067916 6.204703 4.071278 0.000000 2.378721 5.773307 4.164659 4.504409 4.871854 4.435833 4.788404 4.681569 6.054186 5.593826 3.621198 4.395704 7.200063 5.116009 1.512752 0.000000 3.405469 2.214338 3.868743 3.298496 3.345086 4.883440 6.746931 3.974164 4.783971 2.612409 3.491966 3.604956 5.801175 1.356637 3.701963 4.546703 0.000000 2.981839 6.828756 4.733804 5.135956 5.354476 4.380143 4.084336 4.970627 6.327248 6.370843 4.126445 4.805859 7.335350 6.170708 2.546517 1.529990 5.821572 0.000000 4.037567 6.308094 5.297812 3.499224 2.976076 1.379178 2.243065 3.146177 4.104850 4.356811 4.191855 2.524717 3.940327 5.415547 5.331832 5.467301 6.003929 5.132494 0.000000 3.505630 6.524171 5.490203 2.849661 3.570654 1.363879 1.295981 3.961689 5.358998 4.809789 4.326641 2.449717 5.670129 5.435426 4.406545 3.995427 5.509658 3.693311 2.199702 0.000000 4.036311 2.212879 3.928350 4.694911 4.479372 6.111439 7.892233 4.777539 5.372953 3.704436 3.975128 4.906274 6.562110 2.225432 3.948877 4.963010 1.424949 6.339459 7.182049 6.690905 0.000000 4.295161 1.341950 3.482468 5.261894 4.442947 6.405640 8.301496 4.501064 4.718310 3.568944 3.801055 5.216921 5.928870 2.175927 4.410345 5.675348 2.218368 6.905794 7.283095 7.179242 1.353541 0.000000 4.677563 7.485268 6.139759 4.365746 4.220981 2.174422 1.368898 4.256499 5.264814 5.625525 5.056228 3.563059 5.141388 6.572210 5.783778 5.616384 7.005590 4.949224 1.358465 2.124942 8.160687 8.363077 0.000000 4.331612 8.109910 6.210342 5.814919 6.462816 5.108110 4.284051 6.265774 7.678135 7.486274 5.545884 5.674246 8.575100 7.330724 3.869333 2.510766 6.846148 1.495830 5.860946 4.083224 7.425624 8.146330 5.406024 0.000000 5.040073 8.836506 7.039461 5.920295 6.742668 4.986800 3.662922 6.669999 8.099191 7.871216 6.228093 5.790683 8.794728 7.935991 4.881516 3.577310 7.535448 2.503417 5.600034 3.757108 8.294244 9.017566 4.895712 1.326968 0.000000 2.567328 4.597083 3.042117 3.796174 2.077801 2.443077 3.880116 1.092705 2.118295 3.392002 2.105390 2.623240 2.743466 4.095247 3.931870 4.673336 4.859175 4.621414 2.385474 3.426362 5.715226 5.530749 3.347383 5.843616 6.105075 0.000000 4.015048 2.778949 2.799520 5.021258 2.831535 4.887691 6.785954 2.169819 1.090612 2.759228 2.789578 4.183103 2.166224 3.136283 5.081103 6.364125 4.375810 6.859059 5.009165 6.077278 4.784375 3.942471 6.220007 8.242697 8.768515 3.040264 0.000000 3.908789 4.202816 2.683197 5.610692 3.401813 4.766408 6.245949 2.117511 1.090780 3.984156 2.695328 4.546886 2.146052 4.423042 4.979162 6.174012 5.481604 6.302577 4.577210 5.816637 5.895645 5.172463 5.565969 7.705828 8.187052 2.401374 1.730876 0.000000 4.309553 3.209114 4.864997 2.393017 2.069726 3.801906 5.967934 3.389938 3.932105 1.087954 4.095030 2.474383 4.170265 2.122609 5.370926 6.071981 2.906810 6.870966 4.560247 4.886987 4.149229 4.227618 5.799790 7.835682 8.105484 4.135809 3.764646 4.977580 0.000000 4.316885 2.494800 4.066925 3.698739 2.079360 4.357287 6.536610 2.730238 2.610615 1.090176 3.578728 3.240309 2.909387 2.118237 5.453920 6.484810 3.424706 7.189868 4.773714 5.610596 4.276172 3.805836 6.107075 8.376742 8.760058 3.653218 2.198841 3.655857 1.744972 0.000000 5.782000 5.109476 4.911366 6.182688 4.007358 5.468106 7.107988 3.477280 2.160048 4.270722 4.688154 5.186919 1.089274 5.234736 7.048808 8.134718 6.536208 8.279689 4.967671 6.751709 7.160665 6.360733 6.121076 9.561069 9.814644 3.727502 2.484165 2.485597 4.945015 3.487034 0.000000 5.025130 5.552893 4.760556 5.354682 3.361891 4.121243 5.500363 2.803837 2.171586 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1.075859 3.242700 7.340072 7.267429 2.239833 6.829595 6.633613 2.321105 4.533627 4.154062 4.437679 4.388502 4.146919 2.549847 3.038907 6.467821 6.292427 6.022333 7.345034 6.177782 6.558643 4.975922 0.000000 3.484081 6.547432 5.675363 2.732424 3.974668 2.145107 2.135152 4.489696 5.983997 5.017605 4.551129 2.739772 6.483285 5.391741 4.128227 3.442545 5.192753 3.249220 3.245418 1.077970 6.338065 7.023291 3.198983 3.398012 3.149567 4.142089 6.536494 6.469330 4.993234 5.953731 7.572140 6.289607 6.287069 4.761317 4.924967 2.796228 4.362797 4.552045 4.281725 2.683182 4.220138 0.000000 4.627136 3.271910 4.649683 5.417414 5.452814 6.879657 8.503323 5.715012 6.361993 4.747764 4.757793 5.735718 7.613487 3.286539 4.176747 4.927680 2.258191 6.424443 8.028715 7.292416 1.078527 2.179026 8.910345 7.361123 8.332967 6.585629 5.765165 6.785661 5.117379 5.354988 8.199019 8.327971 7.510525 3.109125 4.782015 4.750777 4.895461 2.760862 6.800592 6.710337 8.247118 6.798407 0.000000 5.056542 2.072956 3.847514 6.340251 5.334972 7.351968 9.219659 5.183661 5.145321 4.486254 4.426826 6.214812 6.397623 3.194069 5.025369 6.313303 3.303751 7.564068 8.154144 8.141119 2.242820 1.076630 9.231811 8.823162 9.771407 6.203002 4.256398 5.412148 5.211783 4.532434 6.657988 7.281767 6.489804 4.162051 5.254756 6.383760 6.529364 4.339631 7.730505 7.590207 8.046648 7.992440 2.742514 0.000000 5.592368 8.431654 6.904741 5.459697 5.178942 3.248754 2.153234 5.074458 5.940330 6.607095 5.892506 4.625999 5.687160 7.588091 6.700727 6.569138 8.074181 5.711029 2.199307 3.167569 9.192422 9.338089 1.078759 6.087868 5.469935 4.079820 6.944679 6.142206 6.783687 7.002997 6.596008 4.843351 5.761123 7.576710 6.986259 6.449934 7.603298 7.827031 6.194689 4.651134 2.759185 4.185058 9.932273 10.135787 0.000000 4.981794 8.522252 6.822184 6.364679 7.227666 6.013943 5.311765 7.129793 8.563287 8.092349 6.252791 6.410326 9.561193 7.747433 4.258823 2.824689 7.047451 2.206115 6.894705 4.986080 7.492046 8.362493 6.499318 1.090178 2.092692 6.841230 8.988116 8.622286 8.357719 9.042295 10.552124 9.398187 9.699188 4.926306 4.527654 3.097989 2.643020 6.508179 2.577351 3.090901 7.857416 4.276341 7.409063 9.077258 7.175598 0.000000 6.066845 9.738468 8.148829 6.522545 7.659429 5.804644 4.370940 7.753596 9.231151 8.714605 7.319068 6.577402 9.904092 8.753804 5.869098 4.491882 8.225254 3.501585 6.463976 4.479490 8.999747 9.853472 5.696387 2.107670 1.084886 7.228757 9.838556 9.392149 8.792504 9.662802 10.957437 9.543337 9.929836 6.653275 6.260741 4.379757 4.738800 7.537536 4.101717 3.725590 7.529855 3.908875 9.088653 10.691896 6.188287 2.423484 0.000000 4.852229 8.612143 6.903427 5.373982 6.189401 4.195147 2.617507 6.200994 7.634433 7.399003 5.979575 5.171651 8.198700 7.642924 5.033530 3.957743 7.369636 2.789554 4.691164 2.902078 8.261989 8.933633 3.889572 2.117934 1.086105 5.557037 8.340146 7.793660 7.547644 8.261585 9.246251 7.766451 8.260219 5.944434 5.420908 3.870172 4.601490 6.799779 3.493031 2.462406 5.749280 2.665479 8.557395 9.780567 4.405838 3.075052 1.850928 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3054104 0.1938514 0.1502843 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= 708 708 708 708 708 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 2407.2194426123 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 -0.0636964430 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2373.4500173948 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 -0.0608778532 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2384.4645423009 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 -0.0612165095 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2395.7036366564 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 -0.0625200556 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2387.5622396106 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 -0.0615244042 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2391.9309661450 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 -0.0620347193 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2392.6993354194 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 -0.0621370067 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2395.2130282579 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 -0.0624780975 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2394.9079297488 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 -0.0624752080 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2394.7149634882 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 -0.0624675004 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2394.6198624106 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 -0.0624517908 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2394.7066963927 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 -0.0624627577 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2394.7200110460 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 -0.0624626232 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2394.7702055496 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 -0.0624715008 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2394.7219105043 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 -0.0624679720 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2394.7164169675 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 -0.0624694088 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= 1.57D-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= 708 708 708 708 708 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1164.55248477237 -1164.73374519413 -0.181260421767 -1165.12823218827 -0.394486994134 -1165.23327430217 -0.105042113903 -1165.25914938771 -0.025875085543 -1165.26010486648 -0.000955478765 -1165.26024285785 -0.000137991373 -1165.26025835456 -0.000015496714 -1165.26025948649 -0.000001131927 -1165.26025969176 -0.000000205266 -1165.26025971064 -0.000000018881 -1165.26025971255 -0.000000001913 -1165.26025971267 -0.000000000115 -1165.26025971284 -0.000000000178 -1165.26025971271 0.000000000131 -1165.26025971279 -0.000000000080 -1165.26025971 16 1.161163512510e+03 -7.527191114685e+03 2.795744371860e+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. -1.10501197e+00 8.83921622e-03 5.21825496e-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 0.009425430 0.002594426 -0.006588378 -0.004917149 0.010494259 0.013989879 -0.009552287 -0.006150771 0.007665876 -0.003412401 -0.002481816 -0.016154218 0.001480108 0.003818662 0.000507436 -0.003900813 0.000541774 0.000052432 0.014078164 -0.006010749 -0.000217693 0.002797704 0.000463687 0.007283830 -0.002837386 -0.000010858 0.003538883 -0.007457808 0.005642116 -0.003072736 0.000960732 0.006457659 0.002803049 0.000047786 0.002262665 0.004277004 0.000572962 0.003893813 0.000829870 0.009045337 0.006731258 -0.005850068 -0.002542687 -0.011167043 -0.002094059 -0.001177485 -0.001307051 -0.002628063 0.004426703 -0.002745491 -0.006933059 0.001125743 0.001147922 0.002263833 -0.002453829 0.009140676 0.007547408 -0.001870910 -0.011210354 -0.011525174 -0.000023638 -0.006204281 -0.004887757 -0.011675550 -0.010409706 0.002506811 0.007056720 0.006386430 0.008883351 -0.000202807 -0.002306590 0.000186768 0.003994607 0.002533269 -0.001160884 -0.000884264 -0.001402504 -0.001577291 -0.000581924 -0.001245580 -0.001521323 0.000049335 -0.001713470 0.000593709 0.001697466 -0.001095458 -0.000889516 -0.000936936 -0.001360279 0.000526507 -0.001405428 0.000952256 0.001491411 0.001963448 -0.000076096 0.000441449 -0.000013099 0.000201094 -0.001924771 -0.000943577 0.001721548 0.000124422 -0.000476836 0.001896677 0.001593660 -0.000022901 0.001706785 -0.000280723 -0.000246262 -0.001639598 -0.000315178 0.001110752 0.000667068 0.000172767 -0.000496731 -0.001145008 0.001381304 -0.001075444 0.001650205 -0.000148248 -0.000556678 -0.000645265 -0.000575208 -0.001282092 0.000557330 0.000258320 -0.000230423 -0.000769821 -0.000266093 0.000213850 0.000502656 0.000476089 0.000522226 0.000419877 0.000400010 -0.000695146 -0.001752427 -0.000561429 0.001538767 -0.000972136 -0.001170124 -0.000235348 0.001438239 0.000545917 0.016154218 0.004453504 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1165.26371660166 -1165.26371889397 -0.000002292308 -1165.26371886756 0.000000026413 -1165.26371893530 -0.000000067738 -1165.26371893868 -0.000000003378 -1165.26371893940 -0.000000000720 -1165.26371893924 0.000000000155 -1165.26371893942 -0.000000000179 -1165.26371893929 0.000000000132 -1165.26371894 9 1.160509410727e+03 -7.506074274648e+03 2.785647197423e+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) PT85753.200S Mon Jan 10 21:12:47 2022 -1.13875655e+00 -1.38029249e-02 4.88612606e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1165.2637189 5.562E-9 5.839E-6 -8.3931287,11.1022024,-2.7090737,1.1961667,4.4921798,8.333008 C01 [X(C18H23N3O4)] -1.0910169 0.1740263 0.5613344 -0.000001943 0.000011267 0.000010114 0.000006722 -0.000009799 0.000005753 -0.000004878 0.000000683 0.000006572 0.000001900 -0.000004465 -0.000015280 0.000000686 0.000007242 0.000001549 -0.000003388 0.000009892 0.000003441 0.000007416 -0.000004153 -0.000009115 0.000003701 0.000007633 -0.000001146 -0.000006068 0.000000343 -0.000008527 0.000003848 -0.000008461 0.000002931 0.000005729 -0.000012342 -0.000016048 0.000000708 0.000002294 0.000016678 -0.000000208 -0.000004014 -0.000003973 -0.000015631 0.000013352 -0.000014710 0.000001530 -0.000016071 -0.000004844 -0.000004446 0.000009010 0.000002902 0.000015748 -0.000010116 0.000009475 0.000002104 0.000005118 0.000007069 -0.000010491 0.000003830 -0.000005831 0.000004123 -0.000007309 -0.000006276 -0.000006207 -0.000002914 -0.000009558 -0.000001177 0.000011469 0.000007086 -0.000003221 -0.000003312 0.000009922 -0.000001720 -0.000007866 -0.000002193 -0.000004248 0.000009826 0.000000956 -0.000001544 0.000001264 0.000002698 -0.000000510 0.000003705 -0.000000535 0.000003523 -0.000001860 0.000001095 -0.000001320 0.000003729 -0.000000926 -0.000000078 -0.000000207 0.000002539 -0.000002645 0.000002463 -0.000001231 0.000002385 0.000001941 -0.000001030 0.000001424 0.000002426 -0.000003362 0.000001094 0.000002651 0.000002172 -0.000000081 0.000001178 0.000003207 -0.000001710 -0.000001381 -0.000000309 0.000000476 -0.000003151 -0.000000533 -0.000002613 -0.000003011 0.000000114 -0.000004636 -0.000001600 -0.000000130 0.000002726 0.000000721 0.000002848 0.000002699 0.000002402 0.000000217 0.000004705 -0.000003284 0.000003390 0.000001645 0.000000148 -0.000001621 0.000000537 -0.000001246 -0.000001416 -0.000001461 0.000000817 -0.000002320 0.000003216 -0.000001484 0.000005388 -0.000000388 -0.000003997 0.000000178 0.000001967 -0.000003359 0.000002620 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 CONF11 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 CONF11 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/CONF11/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 1.3411 1.4527 1.3714 1.3606 1.2045 1.2132 1.4835 1.481 1.377 1.4263 1.3924 1.3767 1.3068 1.3839 1.5293 1.5418 1.0902 1.5296 1.0921 1.0923 1.4921 1.0878 1.0893 1.0923 1.0945 1.0932 1.3617 1.5166 1.0922 1.0929 1.5387 1.095 1.0961 1.4332 1.078 1.5032 1.0988 1.0929 1.3654 1.0759 1.078 1.3601 1.0785 1.0766 1.0788 1.3321 1.0902 1.0849 1.0861 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 48 117.5046 107.244 117.0235 121.306 114.2587 129.8431 123.5656 106.5223 105.6759 113.1717 111.1797 107.1822 111.6712 108.3476 104.7943 112.8593 109.9129 106.7751 111.4116 110.2567 105.2491 114.7336 106.6135 108.2624 109.9115 109.045 108.0617 124.8504 109.7251 125.362 124.7191 119.5773 115.6675 110.6757 111.1332 111.8257 107.5504 107.8835 107.5915 116.6163 109.746 133.6035 107.0517 107.6308 108.7179 112.3908 112.3418 108.5384 113.1887 108.8949 107.9382 110.1063 109.801 106.682 106.4636 125.036 128.4944 112.4794 108.2337 109.8538 109.3599 109.9656 106.7688 105.3194 121.8341 132.7657 111.7945 121.347 126.8408 106.2428 127.4997 126.2569 110.3027 116.0536 133.6432 110.6712 121.4449 127.8784 125.1567 115.6518 119.1901 121.0534 121.9604 116.9852 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6.1811 -176.5699 -173.5434 65.4221 -51.96 -177.869 0.2953 -0.2951 179.48 -51.8539 74.7746 -171.2435 159.9356 -73.436 40.546 -62.8062 175.2729 59.2221 87.6102 -34.3107 -150.3615 141.7391 -40.4626 -7.2811 170.5171 140.9901 -36.9291 -35.5676 146.5132 -177.6139 -0.4938 -0.6053 176.5148 178.4925 -2.9413 1.2488 179.8149 -1.3281 -179.798 0.9218 -178.2849 -58.9386 66.0974 179.7613 174.6935 -60.2705 53.3935 59.7788 -175.1852 -61.5212 52.8233 -129.945 -179.7277 -2.4961 -62.6446 114.5871 179.7784 -60.7879 59.4667 55.5609 174.9945 -64.7509 -60.9172 58.5164 178.771 104.4121 -73.2016 -135.4775 46.9088 -17.1903 165.1959 -0.1835 -179.353 177.5499 -1.6196 67.3636 -55.4492 -170.8988 -174.6667 62.5205 -52.9291 -51.9088 -174.7216 69.8288 -178.6586 60.4077 -55.8183 -56.5199 -177.4535 66.3204 60.6546 -60.2791 -176.5051 0.0025 179.7295 179.1337 -1.1394 123.9948 -55.5806 -115.7195 64.7051 1.2173 -178.3581 -0.1744 178.9681 -176.8411 2.3013 0.1814 -179.5393 -179.5499 0.7293 -179.8959 0.4776 -0.3343 -179.9609 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00169 0.00228 0.00246 0.00354 0.00446 0.00491 0.00559 0.00578 0.00648 0.00841 0.01080 0.01139 0.01229 0.01349 0.01499 0.01789 0.01916 0.02099 0.02226 0.02438 0.02606 0.03145 0.03182 0.03737 0.03884 0.03927 0.03957 0.04006 0.04265 0.04420 0.04524 0.04574 0.04614 0.04712 0.04770 0.05051 0.05155 0.05353 0.05545 0.05844 0.05942 0.06054 0.06314 0.06339 0.07223 0.07246 0.07317 0.07879 0.07990 0.08975 0.09087 0.09492 0.09912 0.09994 0.10452 0.10599 0.10620 0.10655 0.11180 0.11462 0.11774 0.12185 0.12977 0.13273 0.13656 0.14184 0.14338 0.15836 0.16008 0.16446 0.17246 0.18233 0.18425 0.19889 0.20526 0.20992 0.21468 0.21738 0.21963 0.22341 0.22747 0.23642 0.23932 0.24346 0.24512 0.26804 0.27101 0.28143 0.28663 0.29097 0.30430 0.30928 0.31438 0.32179 0.32282 0.32450 0.32675 0.32791 0.32943 0.33110 0.33162 0.33303 0.33408 0.33588 0.33755 0.33909 0.34158 0.34296 0.34321 0.34674 0.35027 0.35180 0.35318 0.35532 0.35639 0.36859 0.37077 0.37175 0.37258 0.37582 0.37627 0.37942 0.38497 0.39567 0.43020 0.43171 0.44111 0.45226 0.45859 0.46377 0.47145 0.54137 0.58031 0.60855 0.62110 0.82919 0.86377 1.16944 Angle between quadratic step and forces= 73.92 degrees. 1 2 0.00021530 0.00000004 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 2.53424 2.74514 2.59153 2.57117 2.27619 2.29260 2.80337 2.79876 2.60219 2.69538 2.63131 2.60164 2.46942 2.61514 2.88993 2.91351 2.06022 2.89048 2.06369 2.06417 2.81959 2.05565 2.05854 2.06412 2.06832 2.06579 2.57323 2.86593 2.06394 2.06537 2.90764 2.06928 2.07128 2.70844 2.03710 2.84064 2.07651 2.06529 2.58032 2.03308 2.03707 2.57021 2.03812 2.03454 2.03856 2.51723 2.06014 2.05014 2.05244 2.05084 1.87176 2.04245 2.11719 1.99419 2.26619 2.15663 1.85917 1.84439 1.97522 1.94045 1.87068 1.94903 1.89102 1.82901 1.96977 1.91834 1.86358 1.94450 1.92434 1.83694 2.00248 1.86076 1.88954 1.91832 1.90319 1.88603 2.17905 1.91506 2.18798 2.17676 2.08702 2.01878 1.93166 1.93964 1.95173 1.87711 1.88292 1.87783 2.03534 1.91543 2.33182 1.86840 1.87851 1.89749 1.96159 1.96073 1.89435 1.97552 1.90057 1.88388 1.92172 1.91639 1.86195 1.85814 2.18229 2.24265 1.96314 1.88903 1.91731 1.90869 1.91926 1.86347 1.83817 2.12641 2.31720 1.95118 2.11790 2.21379 1.85429 2.22529 2.20360 1.92515 2.02552 2.33251 1.93158 2.11961 2.23190 2.18440 2.01851 2.08026 2.11278 2.12861 2.04178 0.10788 -3.08173 -3.02890 1.14183 -0.90687 -3.10440 0.00515 -0.00515 3.13252 -0.90502 1.30506 -2.98876 2.79140 -1.28170 0.70766 -1.09617 3.05909 1.03362 1.52909 -0.59883 -2.62430 2.47381 -0.70621 -0.12708 2.97609 2.46074 -0.64453 -0.62077 2.55714 -3.09995 -0.00862 -0.01056 3.08076 3.11528 -0.05134 0.02179 3.13836 -0.02318 -3.13807 0.01609 -3.11166 -1.02867 1.15362 3.13743 3.04898 -1.05192 0.93189 1.04334 -3.05756 -1.07375 0.92194 -2.26797 -3.13684 -0.04356 -1.09335 1.99992 3.13773 -1.06095 1.03789 0.96972 3.05423 -1.13012 -1.06321 1.02130 3.12014 1.82234 -1.27761 -2.36453 0.81871 -0.30003 2.88321 -0.00320 -3.13030 3.09883 -0.02827 1.17572 -0.96777 -2.98275 -3.04851 1.09119 -0.92379 -0.90598 -3.04947 1.21874 -3.11818 1.05431 -0.97421 -0.98646 -3.09715 1.15751 1.05862 -1.05207 -3.08060 0.00004 3.13687 3.12647 -0.01989 2.16412 -0.97006 -2.01969 1.12932 0.02125 -3.11294 -0.00304 3.12358 -3.08646 0.04017 0.00317 -3.13355 -3.13374 0.01273 -3.13978 0.00833 -0.00583 -3.14091 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00000 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 -0.00001 -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 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 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0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00005 0.00000 -0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00004 -0.00000 0.00002 -0.00001 0.00004 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00002 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00002 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00004 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00000 0.00003 -0.00000 -0.00002 0.00002 -0.00003 0.00004 -0.00003 -0.00000 -0.00000 0.00002 0.00003 0.00002 -0.00003 0.00005 -0.00004 -0.00003 0.00002 -0.00000 -0.00002 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00004 -0.00001 0.00004 -0.00004 -0.00003 -0.00002 0.00004 0.00003 0.00002 -0.00001 0.00000 0.00002 0.00003 -0.00003 -0.00002 0.00000 0.00002 -0.00002 -0.00004 -0.00005 0.00003 0.00002 0.00001 0.00003 -0.00000 0.00003 -0.00003 -0.00000 0.00004 -0.00003 -0.00001 -0.00002 0.00003 0.00000 0.00002 -0.00002 0.00001 -0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00004 0.00002 0.00001 0.00016 0.00015 -0.00031 -0.00032 -0.00031 0.00002 -0.00015 0.00006 0.00005 0.00000 -0.00002 0.00002 0.00008 0.00005 0.00010 -0.00018 -0.00028 -0.00024 -0.00026 -0.00035 -0.00032 -0.00008 -0.00008 0.00001 0.00001 0.00009 0.00009 -0.00009 -0.00009 -0.00018 -0.00018 -0.00001 -0.00002 0.00013 0.00008 -0.00002 -0.00007 0.00004 0.00010 -0.00005 0.00004 0.00004 0.00005 0.00008 0.00006 0.00007 0.00010 0.00004 0.00006 0.00008 0.00023 0.00022 0.00019 0.00019 0.00018 0.00018 -0.00012 -0.00010 -0.00012 -0.00015 -0.00014 -0.00015 -0.00018 -0.00016 -0.00018 0.00011 0.00033 0.00020 0.00042 0.00017 0.00039 0.00017 0.00001 -0.00004 -0.00020 0.00013 0.00009 0.00010 0.00009 0.00005 0.00006 0.00016 0.00012 0.00013 -0.00013 -0.00010 -0.00012 -0.00011 -0.00008 -0.00010 -0.00013 -0.00010 -0.00012 -0.00013 -0.00008 0.00004 0.00009 -0.00054 -0.00049 -0.00062 -0.00057 -0.00056 -0.00052 0.00004 -0.00006 0.00004 -0.00006 0.00004 0.00005 -0.00001 0.00001 0.00007 0.00018 0.00003 0.00014 -0.00004 0.00005 0.00000 -0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00004 -0.00000 0.00002 -0.00001 0.00004 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00002 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00002 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00004 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00000 0.00003 -0.00000 -0.00002 0.00002 -0.00003 0.00004 -0.00003 -0.00000 -0.00000 0.00002 0.00003 0.00002 -0.00003 0.00005 -0.00004 -0.00003 0.00002 -0.00000 -0.00002 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00004 -0.00001 0.00004 -0.00004 -0.00003 -0.00002 0.00004 0.00003 0.00002 -0.00001 0.00000 0.00002 0.00003 -0.00003 -0.00002 0.00000 0.00002 -0.00002 -0.00004 -0.00005 0.00003 0.00002 0.00001 0.00003 -0.00000 0.00003 -0.00003 -0.00000 0.00004 -0.00003 -0.00001 -0.00002 0.00003 0.00000 0.00002 -0.00002 0.00001 -0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00004 0.00002 0.00001 0.00016 0.00015 -0.00031 -0.00032 -0.00031 0.00002 -0.00015 0.00006 0.00005 0.00000 -0.00002 0.00002 0.00008 0.00005 0.00010 -0.00018 -0.00028 -0.00024 -0.00026 -0.00035 -0.00032 -0.00008 -0.00008 0.00001 0.00001 0.00009 0.00009 -0.00009 -0.00009 -0.00018 -0.00018 -0.00001 -0.00002 0.00013 0.00008 -0.00002 -0.00007 0.00004 0.00010 -0.00005 0.00004 0.00004 0.00005 0.00008 0.00006 0.00007 0.00010 0.00004 0.00006 0.00008 0.00023 0.00022 0.00019 0.00019 0.00018 0.00018 -0.00012 -0.00010 -0.00012 -0.00015 -0.00014 -0.00015 -0.00018 -0.00016 -0.00018 0.00011 0.00033 0.00020 0.00042 0.00017 0.00039 0.00017 0.00001 -0.00004 -0.00020 0.00013 0.00009 0.00010 0.00009 0.00005 0.00006 0.00016 0.00012 0.00013 -0.00013 -0.00010 -0.00012 -0.00011 -0.00008 -0.00010 -0.00013 -0.00010 -0.00012 -0.00013 -0.00008 0.00004 0.00009 -0.00054 -0.00049 -0.00062 -0.00057 -0.00056 -0.00052 0.00004 -0.00006 0.00004 -0.00006 0.00004 0.00005 -0.00001 0.00001 0.00007 0.00018 0.00003 0.00014 2.53420 2.74519 2.59153 2.57114 2.27620 2.29262 2.80338 2.79875 2.60219 2.69536 2.63129 2.60167 2.46942 2.61516 2.88992 2.91355 2.06021 2.89048 2.06369 2.06418 2.81960 2.05566 2.05855 2.06412 2.06832 2.06580 2.57324 2.86590 2.06393 2.06538 2.90766 2.06928 2.07130 2.70844 2.03709 2.84064 2.07651 2.06529 2.58032 2.03308 2.03706 2.57023 2.03812 2.03453 2.03855 2.51723 2.06013 2.05014 2.05244 2.05084 1.87177 2.04240 2.11719 1.99420 2.26618 2.15664 1.85917 1.84438 1.97520 1.94045 1.87071 1.94903 1.89100 1.82903 1.96974 1.91838 1.86355 1.94450 1.92434 1.83696 2.00251 1.86078 1.88950 1.91836 1.90315 1.88601 2.17907 1.91506 2.18796 2.17676 2.08701 2.01878 1.93166 1.93964 1.95173 1.87712 1.88292 1.87781 2.03530 1.91542 2.33186 1.86836 1.87848 1.89747 1.96163 1.96076 1.89437 1.97550 1.90058 1.88390 1.92175 1.91636 1.86193 1.85814 2.18231 2.24263 1.96310 1.88898 1.91735 1.90871 1.91927 1.86350 1.83817 2.12644 2.31717 1.95118 2.11794 2.21376 1.85428 2.22527 2.20363 1.92515 2.02554 2.33249 1.93158 2.11961 2.23189 2.18438 2.01852 2.08025 2.11274 2.12863 2.04179 0.10804 -3.08157 -3.02922 1.14151 -0.90719 -3.10438 0.00501 -0.00509 3.13257 -0.90502 1.30504 -2.98874 2.79148 -1.28164 0.70776 -1.09636 3.05881 1.03338 1.52883 -0.59919 -2.62462 2.47374 -0.70628 -0.12707 2.97610 2.46083 -0.64444 -0.62087 2.55704 -3.10012 -0.00880 -0.01058 3.08075 3.11541 -0.05126 0.02178 3.13829 -0.02314 -3.13797 0.01604 -3.11162 -1.02864 1.15367 3.13750 3.04904 -1.05184 0.93199 1.04338 -3.05750 -1.07367 0.92217 -2.26774 -3.13665 -0.04337 -1.09317 2.00010 3.13761 -1.06105 1.03777 0.96957 3.05409 -1.13027 -1.06338 1.02114 3.11997 1.82245 -1.27728 -2.36433 0.81913 -0.29986 2.88360 -0.00303 -3.13029 3.09879 -0.02847 1.17584 -0.96768 -2.98265 -3.04842 1.09124 -0.92373 -0.90582 -3.04935 1.21887 -3.11831 1.05422 -0.97434 -0.98657 -3.09722 1.15741 1.05849 -1.05216 -3.08072 -0.00009 3.13679 3.12651 -0.01980 2.16358 -0.97056 -2.02030 1.12874 0.02069 -3.11345 -0.00300 3.12352 -3.08642 0.04011 0.00321 -3.13350 -3.13374 0.01273 -3.13970 0.00852 -0.00580 -3.14077 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.001026 0.000215 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.474762e-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 1.3411 1.4527 1.3714 1.3606 1.2045 1.2132 1.4835 1.481 1.377 1.4263 1.3924 1.3767 1.3068 1.3839 1.5293 1.5418 1.0902 1.5296 1.0921 1.0923 1.4921 1.0878 1.0893 1.0923 1.0945 1.0932 1.3617 1.5166 1.0922 1.0929 1.5387 1.095 1.0961 1.4332 1.078 1.5032 1.0988 1.0929 1.3654 1.0759 1.078 1.3601 1.0785 1.0766 1.0788 1.3321 1.0902 1.0849 1.0861 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 11 14 8 8 10 12 12 19 20 5 5 5 9 9 11 8 8 8 13 13 27 5 5 5 14 14 29 1 1 3 4 4 5 9 9 9 31 31 32 2 2 10 1 1 1 16 16 34 15 15 15 18 18 36 14 14 21 16 16 16 24 24 39 6 6 23 6 6 7 17 17 22 2 2 21 7 7 19 18 18 25 24 24 47 1 2 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 15 22 10 12 12 19 20 20 23 9 11 26 11 26 26 13 27 28 27 28 28 14 29 30 29 30 30 3 8 8 5 6 6 31 32 33 32 33 33 10 17 17 16 34 35 34 35 35 18 36 37 36 37 37 21 38 38 24 39 40 39 40 40 23 41 41 7 42 42 22 43 43 21 44 44 19 45 45 25 46 46 47 48 48 117.5046 107.244 117.0235 121.306 114.2587 129.8431 123.5656 106.5223 105.6759 113.1717 111.1797 107.1822 111.6712 108.3476 104.7943 112.8593 109.9129 106.7751 111.4116 110.2567 105.2491 114.7336 106.6135 108.2624 109.9115 109.045 108.0617 124.8504 109.7251 125.362 124.7191 119.5773 115.6675 110.6757 111.1332 111.8257 107.5504 107.8835 107.5915 116.6163 109.746 133.6035 107.0517 107.6308 108.7179 112.3908 112.3418 108.5384 113.1887 108.8949 107.9382 110.1063 109.801 106.682 106.4636 125.036 128.4944 112.4794 108.2337 109.8538 109.3599 109.9656 106.7688 105.3194 121.8341 132.7657 111.7945 121.347 126.8408 106.2428 127.4997 126.2569 110.3027 116.0536 133.6432 110.6712 121.4449 127.8784 125.1567 115.6518 119.1901 121.0534 121.9604 116.9852 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6.1811 -176.5699 -173.5434 65.4221 -51.96 -177.869 0.2953 -0.2951 179.48 -51.8539 74.7746 -171.2435 159.9356 -73.436 40.546 -62.8062 175.2729 59.2221 87.6102 -34.3107 -150.3615 141.7391 -40.4626 -7.2811 170.5171 140.9901 -36.9291 -35.5676 146.5132 -177.6139 -0.4938 -0.6053 176.5148 178.4925 -2.9413 1.2488 179.8149 -1.3281 -179.798 0.9218 -178.2849 -58.9386 66.0974 179.7613 174.6935 -60.2705 53.3935 59.7788 -175.1852 -61.5212 52.8233 -129.945 -179.7277 -2.4961 -62.6446 114.5871 179.7784 -60.7879 59.4667 55.5609 174.9945 -64.7509 -60.9172 58.5164 178.771 104.4121 -73.2016 -135.4775 46.9088 -17.1903 165.1959 -0.1835 -179.353 177.5499 -1.6196 67.3636 -55.4492 -170.8988 -174.6667 62.5205 -52.9291 -51.9088 -174.7216 69.8288 -178.6586 60.4077 -55.8183 -56.5199 -177.4535 66.3204 60.6546 -60.2791 -176.5051 0.0025 179.7295 179.1337 -1.1394 123.9948 -55.5806 -115.7195 64.7051 1.2173 -178.3581 -0.1744 178.9681 -176.8411 2.3013 0.1814 -179.5393 -179.5499 0.7293 -179.8959 0.4776 -0.3343 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2394.7164169675 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 -0.0624694088 0.000000 3.966071 0.000000 2.257299 3.173211 0.000000 3.438593 4.603750 5.068812 0.000000 2.792734 3.400796 3.510395 2.295865 0.000000 3.163447 5.593735 4.826238 2.283532 2.373204 0.000000 4.410513 7.633445 6.262552 4.106755 4.548806 2.222363 0.000000 2.360329 3.517967 2.444872 3.555943 1.483481 2.903216 4.714022 0.000000 3.708174 3.561896 2.838207 4.801565 2.514917 4.222983 6.001355 1.529284 0.000000 3.617052 2.437286 3.897026 2.703701 1.481038 3.698323 5.905255 2.527986 3.005539 0.000000 1.341064 3.250464 1.204510 3.974953 2.496085 3.628728 5.149497 1.541763 2.541085 3.189654 0.000000 2.851445 4.386379 4.334972 1.213191 1.377020 1.426334 3.576743 2.493952 3.783178 2.401142 3.175255 0.000000 4.906025 4.655942 4.353965 5.211484 3.031819 4.447960 6.170700 2.548663 1.529574 3.530448 3.913086 4.174038 0.000000 3.382420 1.371378 3.439965 3.273996 2.503775 4.543855 6.617172 3.109791 3.633412 1.492063 3.029655 3.225740 4.579388 0.000000 1.452664 4.495222 2.719570 4.407426 4.144986 4.413865 5.308127 3.729899 4.927158 4.716423 2.389151 4.101431 6.245637 4.078715 0.000000 2.387951 5.718581 4.184021 4.464049 4.870853 4.456990 4.843718 4.719065 6.094162 5.558684 3.643956 4.386108 7.259471 5.047244 1.516586 0.000000 3.413647 2.235331 3.908214 3.318816 3.364928 4.906326 6.771579 3.993783 4.790513 2.623529 3.516828 3.625064 5.825522 1.361697 3.684964 4.429837 0.000000 2.985231 6.817844 4.798364 5.055490 5.362587 4.360575 4.070126 5.040035 6.427263 6.357642 4.178575 4.770885 7.449744 6.130617 2.550526 1.538656 5.724898 0.000000 4.034607 6.343631 5.309403 3.538325 3.009758 1.392429 2.261331 3.171014 4.160689 4.413496 4.198972 2.553074 4.022335 5.456833 5.357185 5.509016 6.041376 5.149840 0.000000 3.513383 6.555017 5.519546 2.867721 3.603028 1.376728 1.306760 4.006359 5.422013 4.845948 4.353520 2.470062 5.755061 5.460083 4.441008 4.026787 5.526555 3.646874 2.219139 0.000000 4.032931 2.232783 3.946332 4.721288 4.496930 6.130055 7.907954 4.784380 5.362263 3.721108 3.982224 4.927021 6.570534 2.239334 3.906763 4.832345 1.433242 6.241689 7.210110 6.703502 0.000000 4.301894 1.360604 3.504462 5.292649 4.462652 6.431303 8.329236 4.506655 4.700943 3.591863 3.810940 5.242271 5.927275 2.199586 4.382722 5.584282 2.234849 6.860288 7.316686 7.203556 1.360097 0.000000 4.674409 7.522809 6.148696 4.406350 4.260843 2.192700 1.383873 4.291279 5.332379 5.684540 5.065488 3.595628 5.237744 6.614044 5.809124 5.675711 7.039487 4.971352 1.365444 2.144752 8.183324 8.393850 0.000000 4.326036 8.059301 6.271677 5.661746 6.427099 5.048819 4.250267 6.312488 7.759672 7.416112 5.585883 5.586246 8.669284 7.238183 3.884784 2.528985 6.695277 1.503202 5.853690 3.994761 7.286169 8.065872 5.417672 0.000000 5.036816 8.789691 7.096165 5.764078 6.703924 4.920338 3.622003 6.713374 8.179167 7.800492 6.265175 5.698631 8.888380 7.848558 4.908741 3.620781 7.400083 2.517930 5.586621 3.657085 8.173107 8.947809 4.905577 1.332061 0.000000 2.578230 4.598090 3.045346 3.820369 2.084428 2.463726 3.927849 1.090219 2.139375 3.418274 2.103337 2.638640 2.770109 4.110790 3.967559 4.740064 4.871482 4.719688 2.395696 3.470548 5.715576 5.531890 3.376428 5.927475 6.184902 0.000000 4.012393 2.725687 2.812588 5.015437 2.820371 4.906849 6.832592 2.160770 1.092060 2.751927 2.784199 4.180866 2.179861 3.109545 5.073031 6.351465 4.344624 6.913573 5.048267 6.107445 4.742671 3.899865 6.269061 8.270689 8.795284 3.046297 0.000000 3.920663 4.159527 2.653317 5.644006 3.420940 4.819219 6.329934 2.120398 1.092311 4.007679 2.680740 4.580217 2.165565 4.419379 4.990149 6.226326 5.469130 6.434451 4.638795 5.887170 5.856682 5.124048 5.643077 7.834264 8.316394 2.432819 1.735864 0.000000 4.314161 3.236132 4.917808 2.363079 2.073174 3.811496 5.992277 3.414713 3.966770 1.087804 4.125213 2.461729 4.222348 2.124878 5.372339 5.993507 2.913700 6.799121 4.604662 4.890990 4.171084 4.263155 5.841931 7.691314 7.958920 4.148814 3.769916 5.006828 0.000000 4.349052 2.492467 4.132351 3.704415 2.095537 4.397853 6.599996 2.765793 2.645766 1.089335 3.624189 3.256855 2.948048 2.115099 5.479988 6.462198 3.429461 7.204710 4.841156 5.655531 4.285083 3.819929 6.179000 8.337878 8.719299 3.684978 2.206548 3.687048 1.762032 0.000000 5.816795 5.074796 4.927697 6.221676 4.028247 5.539467 7.222976 3.493843 2.170824 4.289204 4.706236 5.227655 1.092283 5.236146 7.087231 8.195373 6.542181 8.412331 5.061648 6.843429 7.149090 6.337050 6.235597 9.676579 9.931317 3.766208 2.501404 2.517180 4.983380 3.505406 0.000000 5.066577 5.550057 4.765146 5.430772 3.406245 4.213352 5.629060 2.822312 2.178236 4.243730 4.217512 4.300614 1.094506 5.345297 6.442657 7.325049 6.497852 7.288213 3.476358 5.435685 7.316059 6.775466 4.548655 8.442411 8.542074 2.599897 3.088608 2.510087 4.859390 3.844373 1.764093 0.000000 5.113496 4.574603 4.872426 4.688913 2.727373 4.230401 6.117627 2.822032 2.185847 3.023262 4.276790 3.787694 1.093171 4.295138 6.492939 7.403664 5.552687 7.684708 3.923361 5.598678 6.448076 5.909945 5.232807 8.809623 8.959165 3.144578 2.575653 3.084606 3.490459 2.407564 1.766762 1.765272 0.000000 2.064997 3.887943 2.800600 4.516109 4.307799 5.001946 6.156367 4.058367 5.117294 4.526781 2.691065 4.389625 6.493087 3.580436 1.092191 2.180559 2.978776 3.508320 6.038170 5.157781 2.935912 3.523987 6.636675 4.702558 5.756746 4.545604 5.029638 5.269323 5.165974 5.284360 7.270956 6.858551 6.665329 0.000000 2.079369 4.963597 2.570361 5.376019 4.797804 5.082279 5.799478 4.064344 5.070177 5.427972 2.615064 4.916961 6.453965 4.796747 1.092948 2.180537 4.542324 2.774747 5.826983 5.115414 4.548673 4.804754 6.203179 4.196309 5.285506 4.211975 5.251699 4.894357 6.199289 6.056129 7.210527 6.600417 6.869272 1.773830 0.000000 2.578185 5.588742 4.613209 3.666217 4.534714 4.032304 4.563221 4.722281 6.172099 5.138072 3.884982 3.834168 7.219739 4.701474 2.138848 1.095017 3.984545 2.173686 5.249594 3.565937 4.624909 5.527460 5.476964 2.758643 3.588875 4.800223 6.399193 6.487841 5.392315 6.134506 8.203592 7.320758 7.201270 2.521709 3.067533 0.000000 3.327951 6.251246 4.819979 5.343291 5.842186 5.531122 5.833777 5.686685 6.995932 6.383705 4.481811 5.388106 8.233825 5.680711 2.127290 1.096077 4.879119 2.170588 6.602468 5.044596 5.035762 5.885744 6.731025 2.786141 4.031723 5.774940 7.159033 7.082029 6.804643 7.288886 9.133477 8.347110 8.389743 2.447750 2.556084 1.757703 0.000000 3.524868 3.270478 4.571936 2.761050 3.537961 4.606764 6.328004 4.377878 5.398291 3.016202 3.973646 3.376085 6.325762 2.168337 3.756091 4.126138 1.077988 5.407318 5.872821 5.036133 2.267068 3.285373 6.759714 6.178107 6.792878 5.099104 5.113080 6.115469 3.005534 3.989444 7.144236 6.884329 5.965559 3.177012 4.756545 3.451156 4.572934 0.000000 3.410905 7.181624 4.790022 5.982608 5.982530 5.152043 4.813513 5.410031 6.658812 6.979972 4.403088 5.580034 7.760258 6.677940 2.782868 2.152432 6.326006 1.098843 5.778426 4.545521 6.656380 7.153012 5.570609 2.135932 3.190815 5.066250 7.148739 6.486476 7.541496 7.740326 8.651006 7.576433 8.133316 3.760214 2.562386 3.064883 2.482955 6.150566 0.000000 2.639263 6.590037 4.524224 4.553039 4.678262 3.461052 3.124929 4.324579 5.722021 5.839847 3.736273 4.080129 6.609804 5.853904 2.770371 2.168898 5.669353 1.092904 4.113127 2.799848 6.354405 6.848182 3.912948 2.139153 2.644218 3.844613 6.331985 5.756246 6.285908 6.633053 7.596069 6.356491 6.847276 3.802765 3.032041 2.547934 3.072455 5.387477 1.759221 0.000000 4.464580 6.161465 5.325968 3.943591 2.900600 2.162560 3.319934 2.997690 3.619550 4.196892 4.307847 2.879451 3.158506 5.400214 5.876035 6.251060 6.201354 6.004448 1.075859 3.242700 7.340072 7.267429 2.239833 6.829595 6.633613 2.321105 4.533627 4.154062 4.437679 4.388502 4.146919 2.549847 3.038907 6.467821 6.292427 6.022333 7.345034 6.177782 6.558643 4.975922 0.000000 3.484081 6.547432 5.675363 2.732424 3.974668 2.145107 2.135152 4.489696 5.983997 5.017605 4.551129 2.739772 6.483285 5.391741 4.128227 3.442545 5.192753 3.249220 3.245418 1.077970 6.338065 7.023291 3.198983 3.398012 3.149567 4.142089 6.536494 6.469330 4.993234 5.953731 7.572140 6.289607 6.287069 4.761317 4.924967 2.796228 4.362797 4.552045 4.281725 2.683182 4.220138 0.000000 4.627136 3.271910 4.649683 5.417414 5.452814 6.879657 8.503323 5.715012 6.361993 4.747764 4.757793 5.735718 7.613487 3.286539 4.176747 4.927680 2.258191 6.424443 8.028715 7.292416 1.078527 2.179026 8.910345 7.361123 8.332967 6.585629 5.765165 6.785661 5.117379 5.354988 8.199019 8.327971 7.510525 3.109125 4.782015 4.750777 4.895461 2.760862 6.800592 6.710337 8.247118 6.798407 0.000000 5.056542 2.072956 3.847514 6.340251 5.334972 7.351968 9.219659 5.183661 5.145321 4.486254 4.426826 6.214812 6.397623 3.194069 5.025369 6.313303 3.303751 7.564068 8.154144 8.141119 2.242820 1.076630 9.231811 8.823162 9.771407 6.203002 4.256398 5.412148 5.211783 4.532434 6.657988 7.281767 6.489804 4.162051 5.254756 6.383760 6.529364 4.339631 7.730505 7.590207 8.046648 7.992440 2.742514 0.000000 5.592368 8.431654 6.904741 5.459697 5.178942 3.248754 2.153234 5.074458 5.940330 6.607095 5.892506 4.625999 5.687160 7.588091 6.700727 6.569138 8.074181 5.711029 2.199307 3.167569 9.192422 9.338089 1.078759 6.087868 5.469935 4.079820 6.944679 6.142206 6.783687 7.002997 6.596008 4.843351 5.761123 7.576710 6.986259 6.449934 7.603298 7.827031 6.194689 4.651134 2.759185 4.185058 9.932273 10.135787 0.000000 4.981794 8.522252 6.822184 6.364679 7.227666 6.013943 5.311765 7.129793 8.563287 8.092349 6.252791 6.410326 9.561193 7.747433 4.258823 2.824689 7.047451 2.206115 6.894705 4.986080 7.492046 8.362493 6.499318 1.090178 2.092692 6.841230 8.988116 8.622286 8.357719 9.042295 10.552124 9.398187 9.699188 4.926306 4.527654 3.097989 2.643020 6.508179 2.577351 3.090901 7.857416 4.276341 7.409063 9.077258 7.175598 0.000000 6.066845 9.738468 8.148829 6.522545 7.659429 5.804644 4.370940 7.753596 9.231151 8.714605 7.319068 6.577402 9.904092 8.753804 5.869098 4.491882 8.225254 3.501585 6.463976 4.479490 8.999747 9.853472 5.696387 2.107670 1.084886 7.228757 9.838556 9.392149 8.792504 9.662802 10.957437 9.543337 9.929836 6.653275 6.260741 4.379757 4.738800 7.537536 4.101717 3.725590 7.529855 3.908875 9.088653 10.691896 6.188287 2.423484 0.000000 4.852229 8.612143 6.903427 5.373982 6.189401 4.195147 2.617507 6.200994 7.634433 7.399003 5.979575 5.171651 8.198700 7.642924 5.033530 3.957743 7.369636 2.789554 4.691164 2.902078 8.261989 8.933633 3.889572 2.117934 1.086105 5.557037 8.340146 7.793660 7.547644 8.261585 9.246251 7.766451 8.260219 5.944434 5.420908 3.870172 4.601490 6.799779 3.493031 2.462406 5.749280 2.665479 8.557395 9.780567 4.405838 3.075052 1.850928 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3054104 0.1938514 0.1502843 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= 1.57D-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= 708 708 708 708 708 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.26371893924 -1165.26371894 1 1.160509412385e+03 -7.506074277257e+03 2.785647198374e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323590392 LenY= 11323081310 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 14851 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 144 IRICut= 360 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 78.84% of shell-pairs survive, threshold= 0.20 IRatSp=79. 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= 2.26D+02 4.12D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 5.48D-14 1.00D-09 XBig12= 6.69D+01 1.21D+00. 144 vectors produced by pass 2 Test12= 5.48D-14 1.00D-09 XBig12= 6.64D-01 7.79D-02. 144 vectors produced by pass 3 Test12= 5.48D-14 1.00D-09 XBig12= 2.82D-03 4.71D-03. 144 vectors produced by pass 4 Test12= 5.48D-14 1.00D-09 XBig12= 6.08D-06 2.71D-04. 125 vectors produced by pass 5 Test12= 5.48D-14 1.00D-09 XBig12= 8.96D-09 6.82D-06. 36 vectors produced by pass 6 Test12= 5.48D-14 1.00D-09 XBig12= 1.07D-11 2.87D-07. 3 vectors produced by pass 7 Test12= 5.48D-14 1.00D-09 XBig12= 1.32D-14 9.94D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 884 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 235.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 270.318 11.697 245.198 -16.362 9.163 191.081 374.672 15.952 359.014 -36.851 18.387 320.789 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT64936.900S Mon Jan 10 23:28:19 2022 -1.13875725e+00 -1.38026578e-02 4.88614527e-01 2.70318089e+02 1.16970969e+01 2.45198381e+02 -1.63618131e+01 9.16289184e+00 1.91081155e+02 -3.1630 -0.0005 0.0002 0.0005 1.2762 5.2750 22.7402 32.2729 46.1560 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.7302 32.2596 46.1537 50.2765 64.8036 66.8826 75.2510 76.2226 82.4481 99.0512 104.1514 127.7647 132.0973 138.3963 151.2039 185.8056 206.4714 215.9675 220.4679 248.7799 256.1444 262.3513 276.2105 302.9173 344.9685 374.4196 387.3036 436.3747 439.4779 469.5289 487.1855 517.4956 575.6409 597.0072 614.4167 637.8782 648.7226 653.7353 667.8408 721.5509 745.7609 753.3838 758.3348 775.4413 779.1992 802.0449 831.8623 846.8786 852.7164 878.2180 884.0359 886.3912 898.6162 902.5435 907.6852 917.7949 926.3544 943.6178 962.7375 966.6649 979.2481 983.0340 1014.3896 1022.9207 1035.8637 1042.6577 1055.5081 1072.9222 1086.8771 1089.3121 1097.6962 1103.5635 1124.9747 1150.2739 1159.3347 1166.0994 1166.5455 1204.7805 1222.9073 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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 10-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/CONF11/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 CONF11 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 2394.7164169675 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 -0.0624694088 0.000000 3.966071 0.000000 2.257299 3.173211 0.000000 3.438593 4.603750 5.068812 0.000000 2.792734 3.400796 3.510395 2.295865 0.000000 3.163447 5.593735 4.826238 2.283532 2.373204 0.000000 4.410513 7.633445 6.262552 4.106755 4.548806 2.222363 0.000000 2.360329 3.517967 2.444872 3.555943 1.483481 2.903216 4.714022 0.000000 3.708174 3.561896 2.838207 4.801565 2.514917 4.222983 6.001355 1.529284 0.000000 3.617052 2.437286 3.897026 2.703701 1.481038 3.698323 5.905255 2.527986 3.005539 0.000000 1.341064 3.250464 1.204510 3.974953 2.496085 3.628728 5.149497 1.541763 2.541085 3.189654 0.000000 2.851445 4.386379 4.334972 1.213191 1.377020 1.426334 3.576743 2.493952 3.783178 2.401142 3.175255 0.000000 4.906025 4.655942 4.353965 5.211484 3.031819 4.447960 6.170700 2.548663 1.529574 3.530448 3.913086 4.174038 0.000000 3.382420 1.371378 3.439965 3.273996 2.503775 4.543855 6.617172 3.109791 3.633412 1.492063 3.029655 3.225740 4.579388 0.000000 1.452664 4.495222 2.719570 4.407426 4.144986 4.413865 5.308127 3.729899 4.927158 4.716423 2.389151 4.101431 6.245637 4.078715 0.000000 2.387951 5.718581 4.184021 4.464049 4.870853 4.456990 4.843718 4.719065 6.094162 5.558684 3.643956 4.386108 7.259471 5.047244 1.516586 0.000000 3.413647 2.235331 3.908214 3.318816 3.364928 4.906326 6.771579 3.993783 4.790513 2.623529 3.516828 3.625064 5.825522 1.361697 3.684964 4.429837 0.000000 2.985231 6.817844 4.798364 5.055490 5.362587 4.360575 4.070126 5.040035 6.427263 6.357642 4.178575 4.770885 7.449744 6.130617 2.550526 1.538656 5.724898 0.000000 4.034607 6.343631 5.309403 3.538325 3.009758 1.392429 2.261331 3.171014 4.160689 4.413496 4.198972 2.553074 4.022335 5.456833 5.357185 5.509016 6.041376 5.149840 0.000000 3.513383 6.555017 5.519546 2.867721 3.603028 1.376728 1.306760 4.006359 5.422013 4.845948 4.353520 2.470062 5.755061 5.460083 4.441008 4.026787 5.526555 3.646874 2.219139 0.000000 4.032931 2.232783 3.946332 4.721288 4.496930 6.130055 7.907954 4.784380 5.362263 3.721108 3.982224 4.927021 6.570534 2.239334 3.906763 4.832345 1.433242 6.241689 7.210110 6.703502 0.000000 4.301894 1.360604 3.504462 5.292649 4.462652 6.431303 8.329236 4.506655 4.700943 3.591863 3.810940 5.242271 5.927275 2.199586 4.382722 5.584282 2.234849 6.860288 7.316686 7.203556 1.360097 0.000000 4.674409 7.522809 6.148696 4.406350 4.260843 2.192700 1.383873 4.291279 5.332379 5.684540 5.065488 3.595628 5.237744 6.614044 5.809124 5.675711 7.039487 4.971352 1.365444 2.144752 8.183324 8.393850 0.000000 4.326036 8.059301 6.271677 5.661746 6.427099 5.048819 4.250267 6.312488 7.759672 7.416112 5.585883 5.586246 8.669284 7.238183 3.884784 2.528985 6.695277 1.503202 5.853690 3.994761 7.286169 8.065872 5.417672 0.000000 5.036816 8.789691 7.096165 5.764078 6.703924 4.920338 3.622003 6.713374 8.179167 7.800492 6.265175 5.698631 8.888380 7.848558 4.908741 3.620781 7.400083 2.517930 5.586621 3.657085 8.173107 8.947809 4.905577 1.332061 0.000000 2.578230 4.598090 3.045346 3.820369 2.084428 2.463726 3.927849 1.090219 2.139375 3.418274 2.103337 2.638640 2.770109 4.110790 3.967559 4.740064 4.871482 4.719688 2.395696 3.470548 5.715576 5.531890 3.376428 5.927475 6.184902 0.000000 4.012393 2.725687 2.812588 5.015437 2.820371 4.906849 6.832592 2.160770 1.092060 2.751927 2.784199 4.180866 2.179861 3.109545 5.073031 6.351465 4.344624 6.913573 5.048267 6.107445 4.742671 3.899865 6.269061 8.270689 8.795284 3.046297 0.000000 3.920663 4.159527 2.653317 5.644006 3.420940 4.819219 6.329934 2.120398 1.092311 4.007679 2.680740 4.580217 2.165565 4.419379 4.990149 6.226326 5.469130 6.434451 4.638795 5.887170 5.856682 5.124048 5.643077 7.834264 8.316394 2.432819 1.735864 0.000000 4.314161 3.236132 4.917808 2.363079 2.073174 3.811496 5.992277 3.414713 3.966770 1.087804 4.125213 2.461729 4.222348 2.124878 5.372339 5.993507 2.913700 6.799121 4.604662 4.890990 4.171084 4.263155 5.841931 7.691314 7.958920 4.148814 3.769916 5.006828 0.000000 4.349052 2.492467 4.132351 3.704415 2.095537 4.397853 6.599996 2.765793 2.645766 1.089335 3.624189 3.256855 2.948048 2.115099 5.479988 6.462198 3.429461 7.204710 4.841156 5.655531 4.285083 3.819929 6.179000 8.337878 8.719299 3.684978 2.206548 3.687048 1.762032 0.000000 5.816795 5.074796 4.927697 6.221676 4.028247 5.539467 7.222976 3.493843 2.170824 4.289204 4.706236 5.227655 1.092283 5.236146 7.087231 8.195373 6.542181 8.412331 5.061648 6.843429 7.149090 6.337050 6.235597 9.676579 9.931317 3.766208 2.501404 2.517180 4.983380 3.505406 0.000000 5.066577 5.550057 4.765146 5.430772 3.406245 4.213352 5.629060 2.822312 2.178236 4.243730 4.217512 4.300614 1.094506 5.345297 6.442657 7.325049 6.497852 7.288213 3.476358 5.435685 7.316059 6.775466 4.548655 8.442411 8.542074 2.599897 3.088608 2.510087 4.859390 3.844373 1.764093 0.000000 5.113496 4.574603 4.872426 4.688913 2.727373 4.230401 6.117627 2.822032 2.185847 3.023262 4.276790 3.787694 1.093171 4.295138 6.492939 7.403664 5.552687 7.684708 3.923361 5.598678 6.448076 5.909945 5.232807 8.809623 8.959165 3.144578 2.575653 3.084606 3.490459 2.407564 1.766762 1.765272 0.000000 2.064997 3.887943 2.800600 4.516109 4.307799 5.001946 6.156367 4.058367 5.117294 4.526781 2.691065 4.389625 6.493087 3.580436 1.092191 2.180559 2.978776 3.508320 6.038170 5.157781 2.935912 3.523987 6.636675 4.702558 5.756746 4.545604 5.029638 5.269323 5.165974 5.284360 7.270956 6.858551 6.665329 0.000000 2.079369 4.963597 2.570361 5.376019 4.797804 5.082279 5.799478 4.064344 5.070177 5.427972 2.615064 4.916961 6.453965 4.796747 1.092948 2.180537 4.542324 2.774747 5.826983 5.115414 4.548673 4.804754 6.203179 4.196309 5.285506 4.211975 5.251699 4.894357 6.199289 6.056129 7.210527 6.600417 6.869272 1.773830 0.000000 2.578185 5.588742 4.613209 3.666217 4.534714 4.032304 4.563221 4.722281 6.172099 5.138072 3.884982 3.834168 7.219739 4.701474 2.138848 1.095017 3.984545 2.173686 5.249594 3.565937 4.624909 5.527460 5.476964 2.758643 3.588875 4.800223 6.399193 6.487841 5.392315 6.134506 8.203592 7.320758 7.201270 2.521709 3.067533 0.000000 3.327951 6.251246 4.819979 5.343291 5.842186 5.531122 5.833777 5.686685 6.995932 6.383705 4.481811 5.388106 8.233825 5.680711 2.127290 1.096077 4.879119 2.170588 6.602468 5.044596 5.035762 5.885744 6.731025 2.786141 4.031723 5.774940 7.159033 7.082029 6.804643 7.288886 9.133477 8.347110 8.389743 2.447750 2.556084 1.757703 0.000000 3.524868 3.270478 4.571936 2.761050 3.537961 4.606764 6.328004 4.377878 5.398291 3.016202 3.973646 3.376085 6.325762 2.168337 3.756091 4.126138 1.077988 5.407318 5.872821 5.036133 2.267068 3.285373 6.759714 6.178107 6.792878 5.099104 5.113080 6.115469 3.005534 3.989444 7.144236 6.884329 5.965559 3.177012 4.756545 3.451156 4.572934 0.000000 3.410905 7.181624 4.790022 5.982608 5.982530 5.152043 4.813513 5.410031 6.658812 6.979972 4.403088 5.580034 7.760258 6.677940 2.782868 2.152432 6.326006 1.098843 5.778426 4.545521 6.656380 7.153012 5.570609 2.135932 3.190815 5.066250 7.148739 6.486476 7.541496 7.740326 8.651006 7.576433 8.133316 3.760214 2.562386 3.064883 2.482955 6.150566 0.000000 2.639263 6.590037 4.524224 4.553039 4.678262 3.461052 3.124929 4.324579 5.722021 5.839847 3.736273 4.080129 6.609804 5.853904 2.770371 2.168898 5.669353 1.092904 4.113127 2.799848 6.354405 6.848182 3.912948 2.139153 2.644218 3.844613 6.331985 5.756246 6.285908 6.633053 7.596069 6.356491 6.847276 3.802765 3.032041 2.547934 3.072455 5.387477 1.759221 0.000000 4.464580 6.161465 5.325968 3.943591 2.900600 2.162560 3.319934 2.997690 3.619550 4.196892 4.307847 2.879451 3.158506 5.400214 5.876035 6.251060 6.201354 6.004448 1.075859 3.242700 7.340072 7.267429 2.239833 6.829595 6.633613 2.321105 4.533627 4.154062 4.437679 4.388502 4.146919 2.549847 3.038907 6.467821 6.292427 6.022333 7.345034 6.177782 6.558643 4.975922 0.000000 3.484081 6.547432 5.675363 2.732424 3.974668 2.145107 2.135152 4.489696 5.983997 5.017605 4.551129 2.739772 6.483285 5.391741 4.128227 3.442545 5.192753 3.249220 3.245418 1.077970 6.338065 7.023291 3.198983 3.398012 3.149567 4.142089 6.536494 6.469330 4.993234 5.953731 7.572140 6.289607 6.287069 4.761317 4.924967 2.796228 4.362797 4.552045 4.281725 2.683182 4.220138 0.000000 4.627136 3.271910 4.649683 5.417414 5.452814 6.879657 8.503323 5.715012 6.361993 4.747764 4.757793 5.735718 7.613487 3.286539 4.176747 4.927680 2.258191 6.424443 8.028715 7.292416 1.078527 2.179026 8.910345 7.361123 8.332967 6.585629 5.765165 6.785661 5.117379 5.354988 8.199019 8.327971 7.510525 3.109125 4.782015 4.750777 4.895461 2.760862 6.800592 6.710337 8.247118 6.798407 0.000000 5.056542 2.072956 3.847514 6.340251 5.334972 7.351968 9.219659 5.183661 5.145321 4.486254 4.426826 6.214812 6.397623 3.194069 5.025369 6.313303 3.303751 7.564068 8.154144 8.141119 2.242820 1.076630 9.231811 8.823162 9.771407 6.203002 4.256398 5.412148 5.211783 4.532434 6.657988 7.281767 6.489804 4.162051 5.254756 6.383760 6.529364 4.339631 7.730505 7.590207 8.046648 7.992440 2.742514 0.000000 5.592368 8.431654 6.904741 5.459697 5.178942 3.248754 2.153234 5.074458 5.940330 6.607095 5.892506 4.625999 5.687160 7.588091 6.700727 6.569138 8.074181 5.711029 2.199307 3.167569 9.192422 9.338089 1.078759 6.087868 5.469935 4.079820 6.944679 6.142206 6.783687 7.002997 6.596008 4.843351 5.761123 7.576710 6.986259 6.449934 7.603298 7.827031 6.194689 4.651134 2.759185 4.185058 9.932273 10.135787 0.000000 4.981794 8.522252 6.822184 6.364679 7.227666 6.013943 5.311765 7.129793 8.563287 8.092349 6.252791 6.410326 9.561193 7.747433 4.258823 2.824689 7.047451 2.206115 6.894705 4.986080 7.492046 8.362493 6.499318 1.090178 2.092692 6.841230 8.988116 8.622286 8.357719 9.042295 10.552124 9.398187 9.699188 4.926306 4.527654 3.097989 2.643020 6.508179 2.577351 3.090901 7.857416 4.276341 7.409063 9.077258 7.175598 0.000000 6.066845 9.738468 8.148829 6.522545 7.659429 5.804644 4.370940 7.753596 9.231151 8.714605 7.319068 6.577402 9.904092 8.753804 5.869098 4.491882 8.225254 3.501585 6.463976 4.479490 8.999747 9.853472 5.696387 2.107670 1.084886 7.228757 9.838556 9.392149 8.792504 9.662802 10.957437 9.543337 9.929836 6.653275 6.260741 4.379757 4.738800 7.537536 4.101717 3.725590 7.529855 3.908875 9.088653 10.691896 6.188287 2.423484 0.000000 4.852229 8.612143 6.903427 5.373982 6.189401 4.195147 2.617507 6.200994 7.634433 7.399003 5.979575 5.171651 8.198700 7.642924 5.033530 3.957743 7.369636 2.789554 4.691164 2.902078 8.261989 8.933633 3.889572 2.117934 1.086105 5.557037 8.340146 7.793660 7.547644 8.261585 9.246251 7.766451 8.260219 5.944434 5.420908 3.870172 4.601490 6.799779 3.493031 2.462406 5.749280 2.665479 8.557395 9.780567 4.405838 3.075052 1.850928 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3054104 0.1938514 0.1502843 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= 1.57D-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= 708 708 708 708 708 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.26371893934 -1165.26371893927 0.000000000068 -1165.26371893920 0.000000000075 -1165.26371894 3 1.160509411382e+03 -7.506074276668e+03 2.785647198788e+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. PT985.900S Mon Jan 10 23:30:25 2022 GINC-ESTREMERA PAULAPLA 10-Jan-2022 0 Wavefunction pefurazoate CONF11 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.2637189 RMSD=6.267e-10 Dipole=-1.091017,0.1740262,0.561335 Quadrupole=-8.3931281,11.1022032,-2.7090752,1.1961695,4.4921799,8.3330101 PG=C01 [X(C18H23N3O4)] 0 -0.0817458629 -1.0980033616 0.485221387 0 -3.7157991047 0.3922953163 -0.0646721172 0 -1.7453127474 -0.9845252236 2.00675643 0 0.3496181752 1.136094734 -2.0928887653 0 -0.540031054 1.6083111115 -0.0297518888 0 1.7950292239 1.3132411255 -0.3339327148 0 3.9121816445 0.6786624305 -0.1018250845 0 -0.559484663 1.0481180393 1.3437550772 0 -1.4678081221 1.8250580922 2.297705284 0 -1.8498624106 1.8330474323 -0.6834413991 0 -0.9033745622 -0.4547168258 1.3275754812 0 0.4870879043 1.3270243341 -0.9027292223 0 -1.0681297404 3.295238423 2.4334403909 0 -2.6550350314 0.5973554202 -0.9093059852 0 -0.3077492026 -2.5184418443 0.2814821364 0 0.8354680786 -3.0327080312 -0.5721095474 0 -2.5513940957 -0.4451282003 -1.779194243 0 2.1931420766 -3.0019329701 0.1512419254 0 2.3448721635 2.1206301954 0.6583640302 0 2.8016707506 0.4763774667 -0.7602081067 0 -3.6098525448 -1.3542703395 -1.4516123486 0 -4.2794601582 -0.7979070896 -0.406648132 0 3.6422287957 1.7120316833 0.7781622665 0 3.3194009218 -3.4844830163 -0.7195632326 0 4.4229259869 -2.7929515661 -0.9995682673 0 0.4605216921 1.096198806 1.7256613383 0 -2.5093708241 1.7222138146 1.9859907122 0 -1.4074498622 1.3256650914 3.2672959383 0 -1.6435530942 2.3197300831 -1.63417485 0 -2.4244547394 2.5241517586 -0.0679177238 0 -1.7410185729 3.8161879258 3.1182134747 0 -0.0527903295 3.3931302301 2.8302348627 0 -1.0987943849 3.8151535333 1.4723107527 0 -1.2769998194 -2.6321963689 -0.2089206188 0 -0.3518939036 -3.0099860993 1.2566594945 0 0.8854822191 -2.4406052306 -1.4918789644 0 0.5975661104 -4.0598595991 -0.8716865026 0 -1.7970630932 -0.5408892959 -2.5433099992 0 2.1224045025 -3.640717107 1.0425371351 0 2.4024114883 -1.9892306342 0.5049066222 0 1.7809722557 2.908499515 1.1260732369 0 2.6320486045 -0.2572997092 -1.5315483635 0 -3.8425221961 -2.2915018475 -1.9319073839 0 -5.1290229287 -1.104503688 0.1793325606 0 4.4027266236 2.1056631329 1.4342255634 0 3.1925230923 -4.4792825299 -1.1470725904 0 5.1952254362 -3.2064992132 -1.6394978473 0 4.5958668837 -1.7988228729 -0.5977915015 Gaussian 16 10-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/CONF11/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 CONF11 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 2394.7164169675 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 -0.0624694088 0.000000 3.966071 0.000000 2.257299 3.173211 0.000000 3.438593 4.603750 5.068812 0.000000 2.792734 3.400796 3.510395 2.295865 0.000000 3.163447 5.593735 4.826238 2.283532 2.373204 0.000000 4.410513 7.633445 6.262552 4.106755 4.548806 2.222363 0.000000 2.360329 3.517967 2.444872 3.555943 1.483481 2.903216 4.714022 0.000000 3.708174 3.561896 2.838207 4.801565 2.514917 4.222983 6.001355 1.529284 0.000000 3.617052 2.437286 3.897026 2.703701 1.481038 3.698323 5.905255 2.527986 3.005539 0.000000 1.341064 3.250464 1.204510 3.974953 2.496085 3.628728 5.149497 1.541763 2.541085 3.189654 0.000000 2.851445 4.386379 4.334972 1.213191 1.377020 1.426334 3.576743 2.493952 3.783178 2.401142 3.175255 0.000000 4.906025 4.655942 4.353965 5.211484 3.031819 4.447960 6.170700 2.548663 1.529574 3.530448 3.913086 4.174038 0.000000 3.382420 1.371378 3.439965 3.273996 2.503775 4.543855 6.617172 3.109791 3.633412 1.492063 3.029655 3.225740 4.579388 0.000000 1.452664 4.495222 2.719570 4.407426 4.144986 4.413865 5.308127 3.729899 4.927158 4.716423 2.389151 4.101431 6.245637 4.078715 0.000000 2.387951 5.718581 4.184021 4.464049 4.870853 4.456990 4.843718 4.719065 6.094162 5.558684 3.643956 4.386108 7.259471 5.047244 1.516586 0.000000 3.413647 2.235331 3.908214 3.318816 3.364928 4.906326 6.771579 3.993783 4.790513 2.623529 3.516828 3.625064 5.825522 1.361697 3.684964 4.429837 0.000000 2.985231 6.817844 4.798364 5.055490 5.362587 4.360575 4.070126 5.040035 6.427263 6.357642 4.178575 4.770885 7.449744 6.130617 2.550526 1.538656 5.724898 0.000000 4.034607 6.343631 5.309403 3.538325 3.009758 1.392429 2.261331 3.171014 4.160689 4.413496 4.198972 2.553074 4.022335 5.456833 5.357185 5.509016 6.041376 5.149840 0.000000 3.513383 6.555017 5.519546 2.867721 3.603028 1.376728 1.306760 4.006359 5.422013 4.845948 4.353520 2.470062 5.755061 5.460083 4.441008 4.026787 5.526555 3.646874 2.219139 0.000000 4.032931 2.232783 3.946332 4.721288 4.496930 6.130055 7.907954 4.784380 5.362263 3.721108 3.982224 4.927021 6.570534 2.239334 3.906763 4.832345 1.433242 6.241689 7.210110 6.703502 0.000000 4.301894 1.360604 3.504462 5.292649 4.462652 6.431303 8.329236 4.506655 4.700943 3.591863 3.810940 5.242271 5.927275 2.199586 4.382722 5.584282 2.234849 6.860288 7.316686 7.203556 1.360097 0.000000 4.674409 7.522809 6.148696 4.406350 4.260843 2.192700 1.383873 4.291279 5.332379 5.684540 5.065488 3.595628 5.237744 6.614044 5.809124 5.675711 7.039487 4.971352 1.365444 2.144752 8.183324 8.393850 0.000000 4.326036 8.059301 6.271677 5.661746 6.427099 5.048819 4.250267 6.312488 7.759672 7.416112 5.585883 5.586246 8.669284 7.238183 3.884784 2.528985 6.695277 1.503202 5.853690 3.994761 7.286169 8.065872 5.417672 0.000000 5.036816 8.789691 7.096165 5.764078 6.703924 4.920338 3.622003 6.713374 8.179167 7.800492 6.265175 5.698631 8.888380 7.848558 4.908741 3.620781 7.400083 2.517930 5.586621 3.657085 8.173107 8.947809 4.905577 1.332061 0.000000 2.578230 4.598090 3.045346 3.820369 2.084428 2.463726 3.927849 1.090219 2.139375 3.418274 2.103337 2.638640 2.770109 4.110790 3.967559 4.740064 4.871482 4.719688 2.395696 3.470548 5.715576 5.531890 3.376428 5.927475 6.184902 0.000000 4.012393 2.725687 2.812588 5.015437 2.820371 4.906849 6.832592 2.160770 1.092060 2.751927 2.784199 4.180866 2.179861 3.109545 5.073031 6.351465 4.344624 6.913573 5.048267 6.107445 4.742671 3.899865 6.269061 8.270689 8.795284 3.046297 0.000000 3.920663 4.159527 2.653317 5.644006 3.420940 4.819219 6.329934 2.120398 1.092311 4.007679 2.680740 4.580217 2.165565 4.419379 4.990149 6.226326 5.469130 6.434451 4.638795 5.887170 5.856682 5.124048 5.643077 7.834264 8.316394 2.432819 1.735864 0.000000 4.314161 3.236132 4.917808 2.363079 2.073174 3.811496 5.992277 3.414713 3.966770 1.087804 4.125213 2.461729 4.222348 2.124878 5.372339 5.993507 2.913700 6.799121 4.604662 4.890990 4.171084 4.263155 5.841931 7.691314 7.958920 4.148814 3.769916 5.006828 0.000000 4.349052 2.492467 4.132351 3.704415 2.095537 4.397853 6.599996 2.765793 2.645766 1.089335 3.624189 3.256855 2.948048 2.115099 5.479988 6.462198 3.429461 7.204710 4.841156 5.655531 4.285083 3.819929 6.179000 8.337878 8.719299 3.684978 2.206548 3.687048 1.762032 0.000000 5.816795 5.074796 4.927697 6.221676 4.028247 5.539467 7.222976 3.493843 2.170824 4.289204 4.706236 5.227655 1.092283 5.236146 7.087231 8.195373 6.542181 8.412331 5.061648 6.843429 7.149090 6.337050 6.235597 9.676579 9.931317 3.766208 2.501404 2.517180 4.983380 3.505406 0.000000 5.066577 5.550057 4.765146 5.430772 3.406245 4.213352 5.629060 2.822312 2.178236 4.243730 4.217512 4.300614 1.094506 5.345297 6.442657 7.325049 6.497852 7.288213 3.476358 5.435685 7.316059 6.775466 4.548655 8.442411 8.542074 2.599897 3.088608 2.510087 4.859390 3.844373 1.764093 0.000000 5.113496 4.574603 4.872426 4.688913 2.727373 4.230401 6.117627 2.822032 2.185847 3.023262 4.276790 3.787694 1.093171 4.295138 6.492939 7.403664 5.552687 7.684708 3.923361 5.598678 6.448076 5.909945 5.232807 8.809623 8.959165 3.144578 2.575653 3.084606 3.490459 2.407564 1.766762 1.765272 0.000000 2.064997 3.887943 2.800600 4.516109 4.307799 5.001946 6.156367 4.058367 5.117294 4.526781 2.691065 4.389625 6.493087 3.580436 1.092191 2.180559 2.978776 3.508320 6.038170 5.157781 2.935912 3.523987 6.636675 4.702558 5.756746 4.545604 5.029638 5.269323 5.165974 5.284360 7.270956 6.858551 6.665329 0.000000 2.079369 4.963597 2.570361 5.376019 4.797804 5.082279 5.799478 4.064344 5.070177 5.427972 2.615064 4.916961 6.453965 4.796747 1.092948 2.180537 4.542324 2.774747 5.826983 5.115414 4.548673 4.804754 6.203179 4.196309 5.285506 4.211975 5.251699 4.894357 6.199289 6.056129 7.210527 6.600417 6.869272 1.773830 0.000000 2.578185 5.588742 4.613209 3.666217 4.534714 4.032304 4.563221 4.722281 6.172099 5.138072 3.884982 3.834168 7.219739 4.701474 2.138848 1.095017 3.984545 2.173686 5.249594 3.565937 4.624909 5.527460 5.476964 2.758643 3.588875 4.800223 6.399193 6.487841 5.392315 6.134506 8.203592 7.320758 7.201270 2.521709 3.067533 0.000000 3.327951 6.251246 4.819979 5.343291 5.842186 5.531122 5.833777 5.686685 6.995932 6.383705 4.481811 5.388106 8.233825 5.680711 2.127290 1.096077 4.879119 2.170588 6.602468 5.044596 5.035762 5.885744 6.731025 2.786141 4.031723 5.774940 7.159033 7.082029 6.804643 7.288886 9.133477 8.347110 8.389743 2.447750 2.556084 1.757703 0.000000 3.524868 3.270478 4.571936 2.761050 3.537961 4.606764 6.328004 4.377878 5.398291 3.016202 3.973646 3.376085 6.325762 2.168337 3.756091 4.126138 1.077988 5.407318 5.872821 5.036133 2.267068 3.285373 6.759714 6.178107 6.792878 5.099104 5.113080 6.115469 3.005534 3.989444 7.144236 6.884329 5.965559 3.177012 4.756545 3.451156 4.572934 0.000000 3.410905 7.181624 4.790022 5.982608 5.982530 5.152043 4.813513 5.410031 6.658812 6.979972 4.403088 5.580034 7.760258 6.677940 2.782868 2.152432 6.326006 1.098843 5.778426 4.545521 6.656380 7.153012 5.570609 2.135932 3.190815 5.066250 7.148739 6.486476 7.541496 7.740326 8.651006 7.576433 8.133316 3.760214 2.562386 3.064883 2.482955 6.150566 0.000000 2.639263 6.590037 4.524224 4.553039 4.678262 3.461052 3.124929 4.324579 5.722021 5.839847 3.736273 4.080129 6.609804 5.853904 2.770371 2.168898 5.669353 1.092904 4.113127 2.799848 6.354405 6.848182 3.912948 2.139153 2.644218 3.844613 6.331985 5.756246 6.285908 6.633053 7.596069 6.356491 6.847276 3.802765 3.032041 2.547934 3.072455 5.387477 1.759221 0.000000 4.464580 6.161465 5.325968 3.943591 2.900600 2.162560 3.319934 2.997690 3.619550 4.196892 4.307847 2.879451 3.158506 5.400214 5.876035 6.251060 6.201354 6.004448 1.075859 3.242700 7.340072 7.267429 2.239833 6.829595 6.633613 2.321105 4.533627 4.154062 4.437679 4.388502 4.146919 2.549847 3.038907 6.467821 6.292427 6.022333 7.345034 6.177782 6.558643 4.975922 0.000000 3.484081 6.547432 5.675363 2.732424 3.974668 2.145107 2.135152 4.489696 5.983997 5.017605 4.551129 2.739772 6.483285 5.391741 4.128227 3.442545 5.192753 3.249220 3.245418 1.077970 6.338065 7.023291 3.198983 3.398012 3.149567 4.142089 6.536494 6.469330 4.993234 5.953731 7.572140 6.289607 6.287069 4.761317 4.924967 2.796228 4.362797 4.552045 4.281725 2.683182 4.220138 0.000000 4.627136 3.271910 4.649683 5.417414 5.452814 6.879657 8.503323 5.715012 6.361993 4.747764 4.757793 5.735718 7.613487 3.286539 4.176747 4.927680 2.258191 6.424443 8.028715 7.292416 1.078527 2.179026 8.910345 7.361123 8.332967 6.585629 5.765165 6.785661 5.117379 5.354988 8.199019 8.327971 7.510525 3.109125 4.782015 4.750777 4.895461 2.760862 6.800592 6.710337 8.247118 6.798407 0.000000 5.056542 2.072956 3.847514 6.340251 5.334972 7.351968 9.219659 5.183661 5.145321 4.486254 4.426826 6.214812 6.397623 3.194069 5.025369 6.313303 3.303751 7.564068 8.154144 8.141119 2.242820 1.076630 9.231811 8.823162 9.771407 6.203002 4.256398 5.412148 5.211783 4.532434 6.657988 7.281767 6.489804 4.162051 5.254756 6.383760 6.529364 4.339631 7.730505 7.590207 8.046648 7.992440 2.742514 0.000000 5.592368 8.431654 6.904741 5.459697 5.178942 3.248754 2.153234 5.074458 5.940330 6.607095 5.892506 4.625999 5.687160 7.588091 6.700727 6.569138 8.074181 5.711029 2.199307 3.167569 9.192422 9.338089 1.078759 6.087868 5.469935 4.079820 6.944679 6.142206 6.783687 7.002997 6.596008 4.843351 5.761123 7.576710 6.986259 6.449934 7.603298 7.827031 6.194689 4.651134 2.759185 4.185058 9.932273 10.135787 0.000000 4.981794 8.522252 6.822184 6.364679 7.227666 6.013943 5.311765 7.129793 8.563287 8.092349 6.252791 6.410326 9.561193 7.747433 4.258823 2.824689 7.047451 2.206115 6.894705 4.986080 7.492046 8.362493 6.499318 1.090178 2.092692 6.841230 8.988116 8.622286 8.357719 9.042295 10.552124 9.398187 9.699188 4.926306 4.527654 3.097989 2.643020 6.508179 2.577351 3.090901 7.857416 4.276341 7.409063 9.077258 7.175598 0.000000 6.066845 9.738468 8.148829 6.522545 7.659429 5.804644 4.370940 7.753596 9.231151 8.714605 7.319068 6.577402 9.904092 8.753804 5.869098 4.491882 8.225254 3.501585 6.463976 4.479490 8.999747 9.853472 5.696387 2.107670 1.084886 7.228757 9.838556 9.392149 8.792504 9.662802 10.957437 9.543337 9.929836 6.653275 6.260741 4.379757 4.738800 7.537536 4.101717 3.725590 7.529855 3.908875 9.088653 10.691896 6.188287 2.423484 0.000000 4.852229 8.612143 6.903427 5.373982 6.189401 4.195147 2.617507 6.200994 7.634433 7.399003 5.979575 5.171651 8.198700 7.642924 5.033530 3.957743 7.369636 2.789554 4.691164 2.902078 8.261989 8.933633 3.889572 2.117934 1.086105 5.557037 8.340146 7.793660 7.547644 8.261585 9.246251 7.766451 8.260219 5.944434 5.420908 3.870172 4.601490 6.799779 3.493031 2.462406 5.749280 2.665479 8.557395 9.780567 4.405838 3.075052 1.850928 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3054104 0.1938514 0.1502843 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= 1.57D-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= 708 708 708 708 708 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.26371893934 -1165.26371893941 -0.000000000077 -1165.26371893928 0.000000000138 -1165.26371894 3 1.160509411382e+03 -7.506074276668e+03 2.785647198788e+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 4.6981 263.90 0.0286 0.000 92 93 0.69936 -1165.09106747 2 Singlet-A 4.9436 250.80 0.0256 0.000 89 93 0.14531 91 93 0.67226 3 Singlet-A 5.2063 238.14 0.0486 0.000 89 93 0.57774 89 94 -0.17298 89 96 0.14521 91 93 -0.16765 92 94 -0.15835 4 Singlet-A 5.3012 233.88 0.0004 0.000 90 93 0.70291 5 Singlet-A 5.4306 228.31 0.0373 0.000 88 93 0.20588 89 93 0.15199 92 94 0.54863 92 95 0.20048 92 96 -0.23007 6 Singlet-A 5.4771 226.37 0.0089 0.000 84 93 -0.10384 85 93 -0.23304 86 93 -0.31166 88 93 0.41772 89 93 -0.10234 89 94 -0.12242 91 94 -0.12966 92 94 -0.20835 7 Singlet-A 5.6151 220.81 0.0214 0.000 85 93 0.14050 86 93 0.30214 87 93 0.11287 88 93 0.46140 88 94 0.10587 89 93 0.15202 89 94 0.19731 89 96 -0.11363 91 94 0.17596 92 94 -0.10063 8 Singlet-A 5.7251 216.56 0.0112 0.000 85 93 -0.10631 86 93 -0.18637 91 94 0.63065 91 95 0.10713 92 95 -0.11538 9 Singlet-A 5.7464 215.76 0.0430 0.000 92 94 -0.11453 92 95 0.56054 92 96 0.16446 92 97 -0.17409 92 98 -0.21850 92 100 0.14413 10 Singlet-A 5.8289 212.71 0.1411 0.000 86 93 0.25916 87 93 0.16992 89 93 -0.14397 89 94 -0.19806 89 96 0.15218 92 94 0.21417 92 96 0.46047 PT26073.700S Tue Jan 11 00:24:52 2022 GINC-ESTREMERA PAULAPLA 11-Jan-2022 0 Electronic spectrum pefurazoate CONF11 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.2637189 RMSD=6.252e-10 PG=C01 [X(C18H23N3O4)] 0 -0.0817458629 -1.0980033616 0.485221387 0 -3.7157991047 0.3922953163 -0.0646721172 0 -1.7453127474 -0.9845252236 2.00675643 0 0.3496181752 1.136094734 -2.0928887653 0 -0.540031054 1.6083111115 -0.0297518888 0 1.7950292239 1.3132411255 -0.3339327148 0 3.9121816445 0.6786624305 -0.1018250845 0 -0.559484663 1.0481180393 1.3437550772 0 -1.4678081221 1.8250580922 2.297705284 0 -1.8498624106 1.8330474323 -0.6834413991 0 -0.9033745622 -0.4547168258 1.3275754812 0 0.4870879043 1.3270243341 -0.9027292223 0 -1.0681297404 3.295238423 2.4334403909 0 -2.6550350314 0.5973554202 -0.9093059852 0 -0.3077492026 -2.5184418443 0.2814821364 0 0.8354680786 -3.0327080312 -0.5721095474 0 -2.5513940957 -0.4451282003 -1.779194243 0 2.1931420766 -3.0019329701 0.1512419254 0 2.3448721635 2.1206301954 0.6583640302 0 2.8016707506 0.4763774667 -0.7602081067 0 -3.6098525448 -1.3542703395 -1.4516123486 0 -4.2794601582 -0.7979070896 -0.406648132 0 3.6422287957 1.7120316833 0.7781622665 0 3.3194009218 -3.4844830163 -0.7195632326 0 4.4229259869 -2.7929515661 -0.9995682673 0 0.4605216921 1.096198806 1.7256613383 0 -2.5093708241 1.7222138146 1.9859907122 0 -1.4074498622 1.3256650914 3.2672959383 0 -1.6435530942 2.3197300831 -1.63417485 0 -2.4244547394 2.5241517586 -0.0679177238 0 -1.7410185729 3.8161879258 3.1182134747 0 -0.0527903295 3.3931302301 2.8302348627 0 -1.0987943849 3.8151535333 1.4723107527 0 -1.2769998194 -2.6321963689 -0.2089206188 0 -0.3518939036 -3.0099860993 1.2566594945 0 0.8854822191 -2.4406052306 -1.4918789644 0 0.5975661104 -4.0598595991 -0.8716865026 0 -1.7970630932 -0.5408892959 -2.5433099992 0 2.1224045025 -3.640717107 1.0425371351 0 2.4024114883 -1.9892306342 0.5049066222 0 1.7809722557 2.908499515 1.1260732369 0 2.6320486045 -0.2572997092 -1.5315483635 0 -3.8425221961 -2.2915018475 -1.9319073839 0 -5.1290229287 -1.104503688 0.1793325606 0 4.4027266236 2.1056631329 1.4342255634 0 3.1925230923 -4.4792825299 -1.1470725904 0 5.1952254362 -3.2064992132 -1.6394978473 0 4.5958668837 -1.7988228729 -0.5977915015 Gaussian 16 11-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/CONF11/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 CONF11 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 2394.7164169675 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 -0.0624694088 0.000000 3.966071 0.000000 2.257299 3.173211 0.000000 3.438593 4.603750 5.068812 0.000000 2.792734 3.400796 3.510395 2.295865 0.000000 3.163447 5.593735 4.826238 2.283532 2.373204 0.000000 4.410513 7.633445 6.262552 4.106755 4.548806 2.222363 0.000000 2.360329 3.517967 2.444872 3.555943 1.483481 2.903216 4.714022 0.000000 3.708174 3.561896 2.838207 4.801565 2.514917 4.222983 6.001355 1.529284 0.000000 3.617052 2.437286 3.897026 2.703701 1.481038 3.698323 5.905255 2.527986 3.005539 0.000000 1.341064 3.250464 1.204510 3.974953 2.496085 3.628728 5.149497 1.541763 2.541085 3.189654 0.000000 2.851445 4.386379 4.334972 1.213191 1.377020 1.426334 3.576743 2.493952 3.783178 2.401142 3.175255 0.000000 4.906025 4.655942 4.353965 5.211484 3.031819 4.447960 6.170700 2.548663 1.529574 3.530448 3.913086 4.174038 0.000000 3.382420 1.371378 3.439965 3.273996 2.503775 4.543855 6.617172 3.109791 3.633412 1.492063 3.029655 3.225740 4.579388 0.000000 1.452664 4.495222 2.719570 4.407426 4.144986 4.413865 5.308127 3.729899 4.927158 4.716423 2.389151 4.101431 6.245637 4.078715 0.000000 2.387951 5.718581 4.184021 4.464049 4.870853 4.456990 4.843718 4.719065 6.094162 5.558684 3.643956 4.386108 7.259471 5.047244 1.516586 0.000000 3.413647 2.235331 3.908214 3.318816 3.364928 4.906326 6.771579 3.993783 4.790513 2.623529 3.516828 3.625064 5.825522 1.361697 3.684964 4.429837 0.000000 2.985231 6.817844 4.798364 5.055490 5.362587 4.360575 4.070126 5.040035 6.427263 6.357642 4.178575 4.770885 7.449744 6.130617 2.550526 1.538656 5.724898 0.000000 4.034607 6.343631 5.309403 3.538325 3.009758 1.392429 2.261331 3.171014 4.160689 4.413496 4.198972 2.553074 4.022335 5.456833 5.357185 5.509016 6.041376 5.149840 0.000000 3.513383 6.555017 5.519546 2.867721 3.603028 1.376728 1.306760 4.006359 5.422013 4.845948 4.353520 2.470062 5.755061 5.460083 4.441008 4.026787 5.526555 3.646874 2.219139 0.000000 4.032931 2.232783 3.946332 4.721288 4.496930 6.130055 7.907954 4.784380 5.362263 3.721108 3.982224 4.927021 6.570534 2.239334 3.906763 4.832345 1.433242 6.241689 7.210110 6.703502 0.000000 4.301894 1.360604 3.504462 5.292649 4.462652 6.431303 8.329236 4.506655 4.700943 3.591863 3.810940 5.242271 5.927275 2.199586 4.382722 5.584282 2.234849 6.860288 7.316686 7.203556 1.360097 0.000000 4.674409 7.522809 6.148696 4.406350 4.260843 2.192700 1.383873 4.291279 5.332379 5.684540 5.065488 3.595628 5.237744 6.614044 5.809124 5.675711 7.039487 4.971352 1.365444 2.144752 8.183324 8.393850 0.000000 4.326036 8.059301 6.271677 5.661746 6.427099 5.048819 4.250267 6.312488 7.759672 7.416112 5.585883 5.586246 8.669284 7.238183 3.884784 2.528985 6.695277 1.503202 5.853690 3.994761 7.286169 8.065872 5.417672 0.000000 5.036816 8.789691 7.096165 5.764078 6.703924 4.920338 3.622003 6.713374 8.179167 7.800492 6.265175 5.698631 8.888380 7.848558 4.908741 3.620781 7.400083 2.517930 5.586621 3.657085 8.173107 8.947809 4.905577 1.332061 0.000000 2.578230 4.598090 3.045346 3.820369 2.084428 2.463726 3.927849 1.090219 2.139375 3.418274 2.103337 2.638640 2.770109 4.110790 3.967559 4.740064 4.871482 4.719688 2.395696 3.470548 5.715576 5.531890 3.376428 5.927475 6.184902 0.000000 4.012393 2.725687 2.812588 5.015437 2.820371 4.906849 6.832592 2.160770 1.092060 2.751927 2.784199 4.180866 2.179861 3.109545 5.073031 6.351465 4.344624 6.913573 5.048267 6.107445 4.742671 3.899865 6.269061 8.270689 8.795284 3.046297 0.000000 3.920663 4.159527 2.653317 5.644006 3.420940 4.819219 6.329934 2.120398 1.092311 4.007679 2.680740 4.580217 2.165565 4.419379 4.990149 6.226326 5.469130 6.434451 4.638795 5.887170 5.856682 5.124048 5.643077 7.834264 8.316394 2.432819 1.735864 0.000000 4.314161 3.236132 4.917808 2.363079 2.073174 3.811496 5.992277 3.414713 3.966770 1.087804 4.125213 2.461729 4.222348 2.124878 5.372339 5.993507 2.913700 6.799121 4.604662 4.890990 4.171084 4.263155 5.841931 7.691314 7.958920 4.148814 3.769916 5.006828 0.000000 4.349052 2.492467 4.132351 3.704415 2.095537 4.397853 6.599996 2.765793 2.645766 1.089335 3.624189 3.256855 2.948048 2.115099 5.479988 6.462198 3.429461 7.204710 4.841156 5.655531 4.285083 3.819929 6.179000 8.337878 8.719299 3.684978 2.206548 3.687048 1.762032 0.000000 5.816795 5.074796 4.927697 6.221676 4.028247 5.539467 7.222976 3.493843 2.170824 4.289204 4.706236 5.227655 1.092283 5.236146 7.087231 8.195373 6.542181 8.412331 5.061648 6.843429 7.149090 6.337050 6.235597 9.676579 9.931317 3.766208 2.501404 2.517180 4.983380 3.505406 0.000000 5.066577 5.550057 4.765146 5.430772 3.406245 4.213352 5.629060 2.822312 2.178236 4.243730 4.217512 4.300614 1.094506 5.345297 6.442657 7.325049 6.497852 7.288213 3.476358 5.435685 7.316059 6.775466 4.548655 8.442411 8.542074 2.599897 3.088608 2.510087 4.859390 3.844373 1.764093 0.000000 5.113496 4.574603 4.872426 4.688913 2.727373 4.230401 6.117627 2.822032 2.185847 3.023262 4.276790 3.787694 1.093171 4.295138 6.492939 7.403664 5.552687 7.684708 3.923361 5.598678 6.448076 5.909945 5.232807 8.809623 8.959165 3.144578 2.575653 3.084606 3.490459 2.407564 1.766762 1.765272 0.000000 2.064997 3.887943 2.800600 4.516109 4.307799 5.001946 6.156367 4.058367 5.117294 4.526781 2.691065 4.389625 6.493087 3.580436 1.092191 2.180559 2.978776 3.508320 6.038170 5.157781 2.935912 3.523987 6.636675 4.702558 5.756746 4.545604 5.029638 5.269323 5.165974 5.284360 7.270956 6.858551 6.665329 0.000000 2.079369 4.963597 2.570361 5.376019 4.797804 5.082279 5.799478 4.064344 5.070177 5.427972 2.615064 4.916961 6.453965 4.796747 1.092948 2.180537 4.542324 2.774747 5.826983 5.115414 4.548673 4.804754 6.203179 4.196309 5.285506 4.211975 5.251699 4.894357 6.199289 6.056129 7.210527 6.600417 6.869272 1.773830 0.000000 2.578185 5.588742 4.613209 3.666217 4.534714 4.032304 4.563221 4.722281 6.172099 5.138072 3.884982 3.834168 7.219739 4.701474 2.138848 1.095017 3.984545 2.173686 5.249594 3.565937 4.624909 5.527460 5.476964 2.758643 3.588875 4.800223 6.399193 6.487841 5.392315 6.134506 8.203592 7.320758 7.201270 2.521709 3.067533 0.000000 3.327951 6.251246 4.819979 5.343291 5.842186 5.531122 5.833777 5.686685 6.995932 6.383705 4.481811 5.388106 8.233825 5.680711 2.127290 1.096077 4.879119 2.170588 6.602468 5.044596 5.035762 5.885744 6.731025 2.786141 4.031723 5.774940 7.159033 7.082029 6.804643 7.288886 9.133477 8.347110 8.389743 2.447750 2.556084 1.757703 0.000000 3.524868 3.270478 4.571936 2.761050 3.537961 4.606764 6.328004 4.377878 5.398291 3.016202 3.973646 3.376085 6.325762 2.168337 3.756091 4.126138 1.077988 5.407318 5.872821 5.036133 2.267068 3.285373 6.759714 6.178107 6.792878 5.099104 5.113080 6.115469 3.005534 3.989444 7.144236 6.884329 5.965559 3.177012 4.756545 3.451156 4.572934 0.000000 3.410905 7.181624 4.790022 5.982608 5.982530 5.152043 4.813513 5.410031 6.658812 6.979972 4.403088 5.580034 7.760258 6.677940 2.782868 2.152432 6.326006 1.098843 5.778426 4.545521 6.656380 7.153012 5.570609 2.135932 3.190815 5.066250 7.148739 6.486476 7.541496 7.740326 8.651006 7.576433 8.133316 3.760214 2.562386 3.064883 2.482955 6.150566 0.000000 2.639263 6.590037 4.524224 4.553039 4.678262 3.461052 3.124929 4.324579 5.722021 5.839847 3.736273 4.080129 6.609804 5.853904 2.770371 2.168898 5.669353 1.092904 4.113127 2.799848 6.354405 6.848182 3.912948 2.139153 2.644218 3.844613 6.331985 5.756246 6.285908 6.633053 7.596069 6.356491 6.847276 3.802765 3.032041 2.547934 3.072455 5.387477 1.759221 0.000000 4.464580 6.161465 5.325968 3.943591 2.900600 2.162560 3.319934 2.997690 3.619550 4.196892 4.307847 2.879451 3.158506 5.400214 5.876035 6.251060 6.201354 6.004448 1.075859 3.242700 7.340072 7.267429 2.239833 6.829595 6.633613 2.321105 4.533627 4.154062 4.437679 4.388502 4.146919 2.549847 3.038907 6.467821 6.292427 6.022333 7.345034 6.177782 6.558643 4.975922 0.000000 3.484081 6.547432 5.675363 2.732424 3.974668 2.145107 2.135152 4.489696 5.983997 5.017605 4.551129 2.739772 6.483285 5.391741 4.128227 3.442545 5.192753 3.249220 3.245418 1.077970 6.338065 7.023291 3.198983 3.398012 3.149567 4.142089 6.536494 6.469330 4.993234 5.953731 7.572140 6.289607 6.287069 4.761317 4.924967 2.796228 4.362797 4.552045 4.281725 2.683182 4.220138 0.000000 4.627136 3.271910 4.649683 5.417414 5.452814 6.879657 8.503323 5.715012 6.361993 4.747764 4.757793 5.735718 7.613487 3.286539 4.176747 4.927680 2.258191 6.424443 8.028715 7.292416 1.078527 2.179026 8.910345 7.361123 8.332967 6.585629 5.765165 6.785661 5.117379 5.354988 8.199019 8.327971 7.510525 3.109125 4.782015 4.750777 4.895461 2.760862 6.800592 6.710337 8.247118 6.798407 0.000000 5.056542 2.072956 3.847514 6.340251 5.334972 7.351968 9.219659 5.183661 5.145321 4.486254 4.426826 6.214812 6.397623 3.194069 5.025369 6.313303 3.303751 7.564068 8.154144 8.141119 2.242820 1.076630 9.231811 8.823162 9.771407 6.203002 4.256398 5.412148 5.211783 4.532434 6.657988 7.281767 6.489804 4.162051 5.254756 6.383760 6.529364 4.339631 7.730505 7.590207 8.046648 7.992440 2.742514 0.000000 5.592368 8.431654 6.904741 5.459697 5.178942 3.248754 2.153234 5.074458 5.940330 6.607095 5.892506 4.625999 5.687160 7.588091 6.700727 6.569138 8.074181 5.711029 2.199307 3.167569 9.192422 9.338089 1.078759 6.087868 5.469935 4.079820 6.944679 6.142206 6.783687 7.002997 6.596008 4.843351 5.761123 7.576710 6.986259 6.449934 7.603298 7.827031 6.194689 4.651134 2.759185 4.185058 9.932273 10.135787 0.000000 4.981794 8.522252 6.822184 6.364679 7.227666 6.013943 5.311765 7.129793 8.563287 8.092349 6.252791 6.410326 9.561193 7.747433 4.258823 2.824689 7.047451 2.206115 6.894705 4.986080 7.492046 8.362493 6.499318 1.090178 2.092692 6.841230 8.988116 8.622286 8.357719 9.042295 10.552124 9.398187 9.699188 4.926306 4.527654 3.097989 2.643020 6.508179 2.577351 3.090901 7.857416 4.276341 7.409063 9.077258 7.175598 0.000000 6.066845 9.738468 8.148829 6.522545 7.659429 5.804644 4.370940 7.753596 9.231151 8.714605 7.319068 6.577402 9.904092 8.753804 5.869098 4.491882 8.225254 3.501585 6.463976 4.479490 8.999747 9.853472 5.696387 2.107670 1.084886 7.228757 9.838556 9.392149 8.792504 9.662802 10.957437 9.543337 9.929836 6.653275 6.260741 4.379757 4.738800 7.537536 4.101717 3.725590 7.529855 3.908875 9.088653 10.691896 6.188287 2.423484 0.000000 4.852229 8.612143 6.903427 5.373982 6.189401 4.195147 2.617507 6.200994 7.634433 7.399003 5.979575 5.171651 8.198700 7.642924 5.033530 3.957743 7.369636 2.789554 4.691164 2.902078 8.261989 8.933633 3.889572 2.117934 1.086105 5.557037 8.340146 7.793660 7.547644 8.261585 9.246251 7.766451 8.260219 5.944434 5.420908 3.870172 4.601490 6.799779 3.493031 2.462406 5.749280 2.665479 8.557395 9.780567 4.405838 3.075052 1.850928 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3054104 0.1938514 0.1502843 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= 1.71D-06 NBF= 1182 NBsUse= 1181 1.00D-06 EigRej= 8.78D-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= 1318 1318 1318 1318 1318 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.26999349720 -1165.34385856621 -0.073865069010 -1165.34377941550 0.000079150710 -1165.34414723449 -0.000367818994 -1165.34423097257 -0.000083738082 -1165.34423891126 -0.000007938686 -1165.34423944410 -0.000000532844 -1165.34423949962 -0.000000055513 -1165.34423950354 -0.000000003925 -1165.34423950476 -0.000000001222 -1165.34423950473 0.000000000031 -1165.34423950485 -0.000000000116 -1165.34423950 12 1.160162551945e+03 -7.506166827453e+03 2.786006088444e+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. PT24508.400S Tue Jan 11 01:16:08 2022 GINC-ESTREMERA PAULAPLA 11-Jan-2022 0 Single Point pefurazoate CONF11 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.3442395 RMSD=2.272e-09 Dipole=-1.0587333,0.1909277,0.5511757 Quadrupole=-8.1732157,10.8473406,-2.6741249,1.0169648,4.3894351,8.102378 PG=C01 [X(C18H23N3O4)] 0 -0.0817458629 -1.0980033616 0.485221387 0 -3.7157991047 0.3922953163 -0.0646721172 0 -1.7453127474 -0.9845252236 2.00675643 0 0.3496181752 1.136094734 -2.0928887653 0 -0.540031054 1.6083111115 -0.0297518888 0 1.7950292239 1.3132411255 -0.3339327148 0 3.9121816445 0.6786624305 -0.1018250845 0 -0.559484663 1.0481180393 1.3437550772 0 -1.4678081221 1.8250580922 2.297705284 0 -1.8498624106 1.8330474323 -0.6834413991 0 -0.9033745622 -0.4547168258 1.3275754812 0 0.4870879043 1.3270243341 -0.9027292223 0 -1.0681297404 3.295238423 2.4334403909 0 -2.6550350314 0.5973554202 -0.9093059852 0 -0.3077492026 -2.5184418443 0.2814821364 0 0.8354680786 -3.0327080312 -0.5721095474 0 -2.5513940957 -0.4451282003 -1.779194243 0 2.1931420766 -3.0019329701 0.1512419254 0 2.3448721635 2.1206301954 0.6583640302 0 2.8016707506 0.4763774667 -0.7602081067 0 -3.6098525448 -1.3542703395 -1.4516123486 0 -4.2794601582 -0.7979070896 -0.406648132 0 3.6422287957 1.7120316833 0.7781622665 0 3.3194009218 -3.4844830163 -0.7195632326 0 4.4229259869 -2.7929515661 -0.9995682673 0 0.4605216921 1.096198806 1.7256613383 0 -2.5093708241 1.7222138146 1.9859907122 0 -1.4074498622 1.3256650914 3.2672959383 0 -1.6435530942 2.3197300831 -1.63417485 0 -2.4244547394 2.5241517586 -0.0679177238 0 -1.7410185729 3.8161879258 3.1182134747 0 -0.0527903295 3.3931302301 2.8302348627 0 -1.0987943849 3.8151535333 1.4723107527 0 -1.2769998194 -2.6321963689 -0.2089206188 0 -0.3518939036 -3.0099860993 1.2566594945 0 0.8854822191 -2.4406052306 -1.4918789644 0 0.5975661104 -4.0598595991 -0.8716865026 0 -1.7970630932 -0.5408892959 -2.5433099992 0 2.1224045025 -3.640717107 1.0425371351 0 2.4024114883 -1.9892306342 0.5049066222 0 1.7809722557 2.908499515 1.1260732369 0 2.6320486045 -0.2572997092 -1.5315483635 0 -3.8425221961 -2.2915018475 -1.9319073839 0 -5.1290229287 -1.104503688 0.1793325606 0 4.4027266236 2.1056631329 1.4342255634 0 3.1925230923 -4.4792825299 -1.1470725904 0 5.1952254362 -3.2064992132 -1.6394978473 0 4.5958668837 -1.7988228729 -0.5977915015