Gaussian 09 GINC-KIMIK2028 CBGUSER 000272837 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 278.1974999999998 0 1 AuxInfo=1/0/N:22,21,20,18,19,13,16,17,11,15,9,10,5,6,8,12,7,14,4,2,3,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,21.1/rA:37OOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s5;s4s5;s4;s6s8;s8;s5;s2s7;s11;s1s3s6;s12s13;s10;s10;s16;s17;s18s19;s1;s21;s9;s11;s13;s15;s16;s17;s18;s19;s20;s21;s21;s2;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6501.inp" -scrdir="/scratch/" chk=000272837.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000272837 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 16 16 16 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 15.9949146 15.9949146 15.9949146 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 0 0 0 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 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 /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 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 1 1 2 2 3 4 4 5 5 5 6 6 7 8 8 9 10 10 11 11 12 13 13 15 16 16 17 17 18 18 19 19 20 21 21 21 22 22 22 14 21 12 34 14 7 8 6 7 11 9 14 12 9 10 23 16 17 13 24 15 15 25 26 18 27 19 28 20 29 20 30 31 22 32 33 35 36 37 1.3776 1.4651 1.3648 0.994 1.2094 1.3815 1.334 1.4379 1.4289 1.4246 1.3756 1.4905 1.4481 1.4395 1.4833 1.0944 1.4045 1.4038 1.3745 1.0955 1.3812 1.4187 1.0916 1.0855 1.3967 1.089 1.3975 1.0916 1.3992 1.0888 1.3982 1.089 1.0886 1.5135 1.1048 1.1055 1.0966 1.0975 1.1009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 12 7 6 6 7 5 5 9 4 4 5 4 4 9 6 6 8 8 8 16 5 5 13 2 2 7 11 11 15 1 1 3 12 12 13 10 10 18 10 10 19 16 16 20 17 17 20 18 18 19 1 1 1 22 22 32 21 21 21 35 35 36 1 2 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 21 34 8 7 11 11 9 14 14 5 12 12 9 10 10 8 23 23 16 17 17 13 24 24 7 15 15 15 25 25 3 6 6 13 26 26 18 27 27 19 28 28 20 29 29 20 30 30 19 31 31 22 32 33 32 33 33 35 36 37 36 37 37 117.7971 111.6526 118.7435 116.3178 124.1165 119.5657 120.1472 120.2693 119.5828 123.2067 119.0077 117.7856 122.1242 118.0139 119.8613 119.4595 121.0669 119.4735 120.0146 120.0458 119.9393 120.6526 118.8057 120.5357 115.6388 122.8884 121.4727 121.2432 120.4113 118.3453 121.4354 109.2101 129.3527 119.2787 121.3974 119.3238 119.8298 120.2965 119.8689 119.8566 119.7749 120.3643 120.2116 119.8297 119.9584 120.185 119.7684 120.0459 119.9722 119.9884 120.0388 109.8018 108.5377 100.5724 112.7469 113.4354 110.9749 111.4587 111.7091 111.2107 107.739 107.3535 107.1405 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 14 14 14 34 34 8 8 7 7 7 7 11 11 6 6 11 11 6 6 7 7 5 5 14 14 5 5 9 9 4 4 5 5 4 4 10 10 4 4 9 9 8 8 17 17 8 8 16 16 5 5 24 24 2 2 7 7 11 11 25 25 10 10 27 27 10 10 28 28 16 16 29 29 17 17 30 30 1 1 1 32 32 32 33 33 33 1 1 1 1 1 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 14 14 21 21 21 12 12 7 7 8 8 6 6 6 6 7 7 7 7 11 11 11 11 9 9 9 9 14 14 14 14 12 12 12 12 9 9 9 9 10 10 10 10 16 16 16 16 17 17 17 17 13 13 13 13 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 3 6 22 32 33 7 15 5 12 9 10 9 14 9 14 4 12 4 12 13 24 13 24 8 23 8 23 1 3 1 3 2 15 2 15 6 23 6 23 16 17 16 17 18 27 18 27 19 28 19 28 15 25 15 25 13 26 13 26 12 26 12 26 20 29 20 29 20 30 20 30 19 31 19 31 18 31 18 31 35 36 37 35 36 37 35 36 37 -2.4126 178.0439 -77.9483 45.7066 162.2359 179.5354 -0.5374 0.2091 -179.7849 -0.261 -179.9956 0.2528 179.938 -179.6831 0.0021 -0.2012 179.7929 179.7378 -0.2681 -179.6808 1.2009 0.3852 -178.7331 -0.311 179.5705 -179.9984 -0.1168 157.8661 -21.6302 -22.447 158.0567 -0.1623 179.9094 179.8434 -0.0849 0.3208 -179.5627 -179.9494 0.1672 -136.5509 43.2336 43.7083 -136.5073 -179.4964 1.2976 0.7189 -178.487 179.386 -1.3559 -0.8294 178.4287 -0.1448 179.9997 178.9582 -0.8973 -179.5983 0.2364 0.3247 -179.8405 -0.2118 179.95 179.6466 -0.1916 -0.111 -179.893 179.0984 -0.6836 0.3323 -179.9425 -178.9213 0.8038 -0.387 179.8957 179.3947 -0.3226 0.2758 179.993 -179.4486 0.2685 -171.4043 -50.816 68.839 67.4397 -171.972 -52.3171 -59.7739 60.8143 -179.5307 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 200 222 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 68403 LenC2= 11343 LenP2D= 36046. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 3.95D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00100 0.00225 0.00570 0.00858 0.01558 0.01624 0.01660 0.01691 0.01770 0.01850 0.01910 0.01932 0.01955 0.01983 0.02005 0.02040 0.02060 0.02072 0.02101 0.02104 0.02105 0.02116 0.02125 0.02130 0.02139 0.02157 0.02190 0.02240 0.02258 0.05121 0.05674 0.05816 0.05900 0.06259 0.11745 0.13790 0.15052 0.15656 0.15998 0.16000 0.16000 0.16001 0.16002 0.16008 0.16020 0.16040 0.16060 0.16134 0.16279 0.21845 0.22014 0.22066 0.22141 0.23301 0.23539 0.23893 0.24445 0.24574 0.24992 0.25001 0.25094 0.25213 0.25883 0.27903 0.31002 0.31788 0.33112 0.33195 0.33605 0.33701 0.33929 0.34054 0.34153 0.34572 0.34638 0.34811 0.34899 0.34939 0.34965 0.35057 0.35365 0.35515 0.35948 0.37402 0.37800 0.38857 0.40338 0.41011 0.41698 0.42183 0.42801 0.44669 0.45803 0.46071 0.46629 0.46776 0.47642 0.48804 0.49131 0.49418 0.50719 0.51908 0.56276 0.60830 0.93062 RFO step: Lambda=-1.67284839D-08. 1 2 3 0.00155025 0.00000127 0.00000000 0.00000083 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 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 2.64671 2.82483 2.63981 1.87239 2.37626 2.59500 2.56214 2.74172 2.75442 2.70505 2.64769 2.83644 2.73414 2.70785 2.82027 2.05976 2.68739 2.68915 2.64117 2.06067 2.64655 2.69099 2.06989 2.07472 2.66717 2.06936 2.66156 2.06774 2.67165 2.07073 2.67568 2.07078 2.07081 2.89379 2.08615 2.08205 2.08986 2.08561 2.08366 2.03114 1.92077 2.08502 2.01546 2.18266 2.08507 2.08330 2.12653 2.07335 2.16088 2.05199 2.07032 2.10943 2.03942 2.13434 2.11226 2.06272 2.10820 2.13779 2.07667 2.06872 2.09294 2.07942 2.11083 2.03767 2.14264 2.10287 2.12116 2.08659 2.07543 2.12550 1.94652 2.21114 2.09401 2.09722 2.09195 2.10602 2.10778 2.06938 2.10719 2.05457 2.12143 2.09985 2.08868 2.09465 2.09984 2.08960 2.09374 2.08475 2.09794 2.10050 1.93393 1.89396 1.80522 1.94310 1.95691 1.92525 1.91270 1.93696 1.93493 1.88822 1.88775 1.90202 -0.02102 3.12649 -1.49848 0.63996 2.68459 -3.14127 0.00020 0.00027 3.14088 0.00316 -3.13937 0.00346 -3.13850 -3.13960 0.00163 -0.00357 3.13901 3.13940 -0.00120 -3.13985 0.00230 0.00022 -3.14082 -0.00036 -3.13846 3.14158 0.00348 3.12017 -0.01514 -0.02179 3.12609 0.00227 -3.13921 -3.14025 0.00145 -0.00315 3.13486 3.13943 -0.00575 3.10688 -0.03268 -0.03566 3.10797 -3.14012 -0.00195 -0.00055 3.13762 3.14093 0.00056 0.00129 -3.13908 0.00055 -3.14134 3.14158 -0.00032 3.14099 -0.00026 -0.00072 3.14121 -0.00031 3.14095 3.14158 -0.00035 -0.00045 3.14032 -3.13869 0.00208 -0.00104 3.14075 3.13928 -0.00212 0.00071 -3.14155 -3.14005 0.00087 0.00003 -3.14089 3.14142 0.00050 -3.05360 -0.96925 1.14708 1.12000 -3.07884 -0.96251 -1.04637 1.03799 -3.12887 -0.00002 0.00000 -0.00002 -0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00002 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 -0.00001 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 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 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 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00003 -0.00006 0.00008 0.00000 -0.00002 -0.00001 -0.00002 -0.00003 -0.00028 -0.00034 0.00065 0.00066 0.00060 0.00002 0.00002 0.00016 0.00021 -0.00001 0.00021 0.00006 0.00001 -0.00008 -0.00013 -0.00018 -0.00023 -0.00005 -0.00010 0.00025 0.00043 0.00010 0.00028 0.00007 0.00021 0.00012 0.00026 -0.00186 -0.00193 -0.00192 -0.00198 -0.00001 0.00000 0.00004 0.00004 -0.00010 -0.00025 -0.00034 -0.00049 -0.00165 -0.00172 -0.00142 -0.00149 -0.00014 -0.00033 -0.00007 -0.00026 0.00015 0.00019 0.00008 0.00012 -0.00004 -0.00002 -0.00023 -0.00021 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00001 -0.00004 -0.00001 -0.00002 -0.00002 0.00017 0.00017 -0.00001 -0.00005 -0.00005 -0.00010 0.00009 0.00009 0.00010 0.00009 -0.00008 -0.00008 -0.00003 -0.00003 -0.00015 -0.00011 -0.00016 -0.00015 -0.00011 -0.00016 -0.00011 -0.00007 -0.00012 2.64664 2.82487 2.63978 1.87237 2.37622 2.59493 2.56214 2.74173 2.75446 2.70507 2.64768 2.83652 2.73422 2.70784 2.82025 2.05977 2.68738 2.68917 2.64115 2.06067 2.64652 2.69102 2.06989 2.07473 2.66720 2.06937 2.66156 2.06775 2.67164 2.07073 2.67570 2.07079 2.07081 2.89375 2.08616 2.08204 2.08985 2.08563 2.08367 2.03114 1.92079 2.08505 2.01544 2.18270 2.08505 2.08332 2.12652 2.07334 2.16088 2.05200 2.07031 2.10942 2.03943 2.13434 2.11225 2.06271 2.10821 2.13780 2.07665 2.06873 2.09295 2.07941 2.11083 2.03762 2.14269 2.10288 2.12118 2.08660 2.07541 2.12559 1.94646 2.21112 2.09400 2.09725 2.09193 2.10601 2.10780 2.06937 2.10718 2.05457 2.12143 2.09985 2.08867 2.09466 2.09984 2.08960 2.09374 2.08475 2.09794 2.10049 1.93393 1.89395 1.80524 1.94312 1.95695 1.92520 1.91279 1.93696 1.93490 1.88820 1.88773 1.90199 -0.02131 3.12615 -1.49782 0.64062 2.68520 -3.14125 0.00022 0.00043 3.14109 0.00315 -3.13915 0.00352 -3.13849 -3.13968 0.00150 -0.00375 3.13878 3.13935 -0.00130 -3.13961 0.00273 0.00032 -3.14053 -0.00030 -3.13825 -3.14149 0.00374 3.11830 -0.01707 -0.02370 3.12411 0.00226 -3.13921 -3.14021 0.00150 -0.00326 3.13461 3.13909 -0.00624 3.10523 -0.03440 -0.03708 3.10648 -3.14025 -0.00228 -0.00062 3.13736 3.14108 0.00075 0.00137 -3.13895 0.00051 -3.14136 3.14135 -0.00053 3.14101 -0.00026 -0.00071 3.14121 -0.00032 3.14095 3.14155 -0.00036 -0.00046 3.14030 -3.13852 0.00224 -0.00105 3.14070 3.13923 -0.00221 0.00081 -3.14146 -3.13996 0.00096 -0.00005 -3.14097 3.14139 0.00047 -3.05375 -0.96936 1.14691 1.11985 -3.07895 -0.96267 -1.04647 1.03792 -3.12900 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000007 0.007823 0.001550 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.825474e-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 1 1 2 2 3 4 4 5 5 5 6 6 7 8 8 9 10 10 11 11 12 13 13 15 16 16 17 17 18 18 19 19 20 21 21 21 22 22 22 14 21 12 34 14 7 8 6 7 11 9 14 12 9 10 23 16 17 13 24 15 15 25 26 18 27 19 28 20 29 20 30 31 22 32 33 35 36 37 1.4006 1.4948 1.3969 0.9908 1.2575 1.3732 1.3558 1.4509 1.4576 1.4314 1.4011 1.501 1.4468 1.4329 1.4924 1.09 1.4221 1.423 1.3976 1.0905 1.4005 1.424 1.0953 1.0979 1.4114 1.0951 1.4084 1.0942 1.4138 1.0958 1.4159 1.0958 1.0958 1.5313 1.1039 1.1018 1.1059 1.1037 1.1026 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 12 7 6 6 7 5 5 9 4 4 5 4 4 9 6 6 8 8 8 16 5 5 13 2 2 7 11 11 15 1 1 3 12 12 13 10 10 18 10 10 19 16 16 20 17 17 20 18 18 19 1 1 1 22 22 32 21 21 21 35 35 36 1 2 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 21 34 8 7 11 11 9 14 14 5 12 12 9 10 10 8 23 23 16 17 17 13 24 24 7 15 15 15 25 25 3 6 6 13 26 26 18 27 27 19 28 28 20 29 29 20 30 30 19 31 31 22 32 33 32 33 33 35 36 37 36 37 37 116.3759 110.0521 119.463 115.4775 125.0569 119.4655 119.3645 121.8415 118.7941 123.8095 117.5701 118.6204 120.8613 116.85 122.2887 121.0237 118.185 120.791 122.4865 118.9845 118.5289 119.9166 119.1418 120.9415 116.7499 122.7645 120.4856 121.5337 119.5531 118.9133 121.7825 111.5273 126.6892 119.9782 120.1621 119.8597 120.6659 120.767 118.5669 120.7329 117.7184 121.5487 120.3127 119.6728 120.0145 120.3121 119.7255 119.9624 119.4475 120.2029 120.3497 110.8061 108.516 103.4318 111.3316 112.1229 110.3089 109.5898 110.9795 110.8631 108.1868 108.1602 108.9776 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 14 14 14 34 34 8 8 7 7 7 7 11 11 6 6 11 11 6 6 7 7 5 5 14 14 5 5 9 9 4 4 5 5 4 4 10 10 4 4 9 9 8 8 17 17 8 8 16 16 5 5 24 24 2 2 7 7 11 11 25 25 10 10 27 27 10 10 28 28 16 16 29 29 17 17 30 30 1 1 1 32 32 32 33 33 1 1 1 1 1 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 14 14 21 21 21 12 12 7 7 8 8 6 6 6 6 7 7 7 7 11 11 11 11 9 9 9 9 14 14 14 14 12 12 12 12 9 9 9 9 10 10 10 10 16 16 16 16 17 17 17 17 13 13 13 13 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 3 6 22 32 33 7 15 5 12 9 10 9 14 9 14 4 12 4 12 13 24 13 24 8 23 8 23 1 3 1 3 2 15 2 15 6 23 6 23 16 17 16 17 18 27 18 27 19 28 19 28 15 25 15 25 13 26 13 26 12 26 12 26 20 29 20 29 20 30 20 30 19 31 19 31 18 31 18 31 35 36 37 35 36 37 35 36 -1.2046 179.1349 -85.8564 36.6671 153.8159 -179.9817 0.0117 0.0156 179.9592 0.1812 -179.8724 0.198 -179.8227 -179.8861 0.0932 -0.2046 179.8523 179.8745 -0.0687 -179.9003 0.1317 0.0125 -179.9555 -0.0209 -179.8208 -180.0008 0.1994 178.7724 -0.8677 -1.2482 179.1117 0.1303 -179.8633 -179.923 0.0834 -0.1807 179.614 179.8758 -0.3295 178.0113 -1.8722 -2.0431 178.0734 -179.9154 -0.1115 -0.0315 179.7725 179.9621 0.0323 0.074 -179.8558 0.0316 -179.9856 179.999 -0.0182 179.9656 -0.0149 -0.0412 179.9783 -0.0175 179.963 179.9996 -0.0199 -0.0256 179.9272 -179.8338 0.119 -0.0596 179.9518 179.8674 -0.1212 0.0409 -179.9977 -179.9117 0.0497 0.0015 -179.9599 179.9901 0.0287 -174.9583 -55.5337 65.7227 64.171 -176.4044 -55.148 -59.9523 59.4723 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.1974999999998 AuxInfo=1/0/N:22,21,20,18,19,13,16,17,11,15,9,10,5,6,8,12,7,14,4,2,3,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,21.1/rA:37OOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s5;s4s5;s4;s6s8;s8;s5;s2s7;s11;s1s3s6;s12s13;s10;s10;s16;s17;s18s19;s1;s21;s9;s11;s13;s15;s16;s17;s18;s19;s20;s21;s21;s2;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.116217 0.000000 2.257967 6.675604 0.000000 4.929436 2.708618 5.178506 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C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13233 0.85933 0.94606 0.88956 1.19535 1.01575 1.23259 0.38492 0.17554 0.44279 1.13228 0.85943 0.95159 0.88664 1.14831 1.01439 1.30368 0.36987 0.20332 0.51102 1.13243 0.85923 0.96964 0.84922 1.08734 1.28518 1.04514 0.20258 0.42477 0.36784 1.15972 0.83026 0.88676 0.75716 1.07858 1.03449 0.82086 0.12791 -0.00275 0.26156 1.17431 0.81371 0.75387 0.44576 0.93392 0.91517 0.77588 -0.20216 -0.16142 0.21247 1.17429 0.81375 0.75276 0.44531 0.92048 0.91911 0.78856 -0.08442 -0.13872 0.22671 1.17428 0.81378 0.75803 0.41597 0.88003 0.91528 0.81353 0.24797 0.04191 0.22976 1.17435 0.81382 0.76662 0.41623 0.93783 0.88256 0.76679 -0.02847 0.00399 0.25075 1.17435 0.81380 0.75122 0.59294 0.92263 0.96369 0.74015 0.01745 0.22310 0.21252 1.17432 0.81379 0.75652 0.42930 0.90118 0.86731 0.85260 -0.09550 -0.02694 -0.02482 1.17429 0.81400 0.74699 0.56726 0.93384 0.93877 0.77617 0.14648 0.06972 0.23514 1.17440 0.81381 0.77688 0.29974 0.84519 0.90257 0.80394 -0.04069 -0.00349 0.18895 1.17438 0.81406 0.75464 0.52637 0.93322 0.93655 0.74858 0.10773 -0.01108 0.23928 1.17450 0.81369 0.79946 0.24262 0.90497 0.83327 0.75545 0.10280 0.06855 0.14237 1.17427 0.81410 0.74275 0.54924 0.91017 0.93311 0.81732 0.05295 0.16697 0.27822 1.17435 0.81398 0.75215 0.54393 0.92509 0.85136 0.85390 0.12542 0.16356 0.20042 1.17437 0.81396 0.75458 0.54920 0.90678 0.86745 0.84740 0.06315 0.19769 0.21697 1.17438 0.81411 0.75462 0.51251 0.90978 0.86333 0.84961 -0.00217 0.20055 0.16434 1.17438 0.81410 0.75547 0.51341 0.91893 0.85477 0.84824 0.08189 0.10452 0.16363 1.17439 0.81413 0.75637 0.51827 0.92715 0.85411 0.83733 0.14975 0.11152 0.09672 1.17442 0.81418 0.75300 0.59079 0.86205 0.79047 0.93426 0.13263 0.08947 0.11376 1.17419 0.81438 0.72786 0.66976 0.93583 0.92488 0.87527 0.22477 0.20965 0.12967 0.50968 0.20557 0.50791 0.20360 0.51764 0.25188 0.51758 0.25225 0.51958 0.23075 0.51422 0.22253 0.51959 0.25076 0.51923 0.24995 0.51940 0.24832 0.51114 0.26131 0.51500 0.26477 0.48240 0.15992 0.51064 0.26389 0.51046 0.26033 0.50866 0.23280 0.9244 0.5708 -0.3137 1.1308 -122.0864 -93.6833 -127.8330 -3.9261 -4.5013 -4.7043 -7.5522 20.8509 -13.2987 -3.9261 -4.5013 -4.7043 -105.0160 -90.9067 -52.2110 44.6649 32.3565 -14.4568 -22.5945 10.6466 -22.8894 8.3190 -5588.3374 -3176.3932 -356.3121 -42.5147 -58.6739 120.1167 0.9625 85.9610 55.8091 -1484.8050 -1040.9797 -786.6235 -41.4499 52.2237 64.3745 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.1974999999998 AuxInfo=1/0/N:22,21,20,18,19,13,16,17,11,15,9,10,5,6,8,12,7,14,4,2,3,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,21.1/rA:37OOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s5;s4s5;s4;s6s8;s8;s5;s2s7;s11;s1s3s6;s12s13;s10;s10;s16;s17;s18s19;s1;s21;s9;s11;s13;s15;s16;s17;s18;s19;s20;s21;s21;s2;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.264202 0.000000 2.323369 6.760156 0.000000 4.997203 2.711336 5.228639 0.000000 3.762684 3.752214 3.026074 2.497542 0.000000 2.399453 4.880437 2.467701 2.850776 1.450853 0.000000 4.849548 2.421606 4.466783 1.373214 1.457576 2.459438 0.000000 4.121763 4.066282 4.924788 1.355827 2.851300 2.466954 2.357014 0.000000 2.690960 4.985732 3.683542 2.425848 2.462044 1.401098 2.766514 1.432934 0.000000 5.032853 4.891086 6.238474 2.427633 4.343122 3.844341 3.702055 1.492420 2.562298 0.000000 4.445168 4.250987 2.899475 3.776172 1.431448 2.557309 2.495238 4.279178 3.806301 5.769343 0.000000 6.185040 1.396925 5.440987 2.412099 2.497644 3.788737 1.446846 3.661861 4.213158 4.835401 2.854849 0.000000 5.834761 3.744983 4.234532 4.217858 2.449099 3.811578 2.846075 5.061958 4.907463 6.498053 1.397649 2.445851 0.000000 1.400577 6.273636 1.257465 4.350436 2.579865 1.500981 3.866287 3.829237 2.498383 5.059669 3.066679 5.073867 4.462820 0.000000 6.588065 2.455670 5.346742 3.698233 2.856454 4.304207 2.471984 4.827173 5.082908 6.118353 2.462327 1.400491 1.424012 5.307573 0.000000 4.918067 6.300066 6.579618 3.745869 5.268388 4.422663 4.908035 2.555304 3.022017 1.422108 6.690621 6.151617 7.590926 5.330571 7.372113 0.000000 6.413645 4.607881 7.435144 2.794862 5.160333 4.978663 4.166457 2.512092 3.836458 1.423039 6.525355 4.961176 7.004957 6.314879 6.344571 2.445505 0.000000 6.207833 7.244920 7.970805 4.888853 6.636030 5.833334 6.150030 3.844448 4.432961 2.462092 8.064660 7.292539 8.906131 6.717189 8.579487 1.411406 2.821849 0.000000 7.446011 5.832540 8.687550 4.203052 6.548116 6.262734 5.574112 3.813766 5.021147 2.461146 7.925577 6.319076 8.410015 7.519371 7.712604 2.822271 1.408438 2.443726 0.000000 7.365856 7.053742 8.930301 5.079148 7.190923 6.629997 6.435432 4.342240 5.269479 2.850285 8.613803 7.371472 9.274549 7.700018 8.735597 2.450524 2.449794 1.413775 1.415907 0.000000 1.494837 8.662576 2.740452 6.479244 5.031509 3.784588 6.241031 5.612872 4.183990 6.460959 5.438630 7.513906 6.830170 2.460972 7.758723 6.191061 7.860890 7.388872 8.832293 8.633248 0.000000 2.491121 9.256392 3.319682 7.141373 5.662547 4.506050 6.874138 6.306137 4.924147 7.130124 5.973032 8.099935 7.321713 3.231850 8.287191 6.829567 8.515713 7.983438 9.463528 9.235517 1.531325 0.000000 2.257713 6.041908 3.920016 3.409906 3.443030 2.143305 3.856413 2.200096 1.089980 2.807053 4.692565 5.302942 5.886845 2.662613 6.151792 2.713526 4.215419 4.071452 5.192048 5.142043 3.655246 4.417487 0.000000 4.125635 5.341398 2.150084 4.669049 2.181381 2.805708 3.480575 4.950467 4.191122 6.434187 1.090462 3.945308 2.170204 2.735206 3.453247 7.193500 7.332968 8.597238 8.711578 9.280441 4.861986 5.345223 4.900946 0.000000 6.523743 4.626925 4.647069 5.312749 3.441481 4.709872 3.941335 6.139649 5.898648 7.585797 2.159479 3.428949 1.095337 5.124667 2.176195 8.654778 8.097967 9.983026 9.502040 10.368922 7.356739 7.782873 6.832583 2.498638 0.000000 7.677885 2.717492 6.347888 4.580918 3.954195 5.402079 3.469600 5.795202 6.151094 7.005920 3.448600 2.170685 2.188599 6.382121 1.097896 8.311954 7.074617 9.463068 8.395448 9.507439 8.823974 9.326812 7.227447 4.350323 2.500218 0.000000 4.062228 6.819194 5.947621 4.136861 5.144175 4.054505 5.093228 2.801962 2.707774 2.194266 6.512221 6.454190 7.566012 4.691910 7.553249 1.095059 3.447773 2.160870 3.917074 3.431799 5.231798 5.867031 2.037169 6.858244 8.584906 8.561046 0.000000 6.787056 3.644117 7.478486 2.390993 4.886408 5.019517 3.674590 2.676451 4.106839 2.161205 6.148535 4.198213 6.425418 6.462034 5.598595 3.426089 1.094202 3.915762 2.189445 3.450987 8.272381 8.929412 4.720879 7.059446 7.500450 6.226287 4.340662 0.000000 6.462298 8.300511 8.423657 5.866672 7.418984 6.469932 7.072982 4.726158 5.081545 3.451097 8.831384 8.278523 9.762234 7.168512 9.529319 2.173493 3.917620 1.095781 3.438792 2.179303 7.484706 8.033462 4.513111 9.271299 10.822346 10.446894 2.477527 5.011479 0.000000 8.476419 6.005059 9.603146 4.831078 7.280088 7.149585 6.167158 4.682826 5.977134 3.450635 8.605954 6.707018 8.946912 8.468859 8.106180 3.918077 2.171418 3.438130 1.095812 2.180687 9.883704 10.511571 6.232478 9.460677 10.024137 8.674647 5.012881 2.524376 4.346742 0.000000 8.348286 8.001184 9.988373 6.146305 8.286274 7.713406 7.509669 5.438022 6.343549 3.946108 9.708343 8.400619 10.352857 8.749979 9.776877 3.443535 3.443410 2.181358 2.184851 1.095823 9.563122 10.141723 6.156007 10.375261 11.447896 10.516901 4.332862 4.361303 2.513174 2.516885 0.000000 2.121636 8.793147 2.412299 6.822458 5.082006 4.025775 6.400411 6.108201 4.689479 7.093818 5.238455 7.564979 6.587402 2.579206 7.640253 6.962609 8.455688 8.207389 9.503964 9.401928 1.103942 2.189414 4.340293 4.515170 6.988374 8.666276 6.060574 8.769766 8.364775 10.527948 10.360930 0.000000 2.052702 9.265668 3.730230 6.926106 5.764363 4.424424 6.860646 5.919058 4.541793 6.561260 6.311551 8.195408 7.705071 3.281353 8.553350 6.083222 7.976325 7.157265 8.820052 8.467850 1.101775 2.197642 3.807687 5.807778 8.284061 9.632423 5.056586 8.502664 7.116056 9.894916 9.329205 1.810221 0.000000 8.103090 0.990824 7.401473 3.696217 4.464971 5.704828 3.262305 5.051995 5.923921 5.870502 4.707183 1.970351 3.920939 7.035227 2.506772 7.283364 5.512823 8.199805 6.675981 7.944175 9.463171 10.033111 6.992319 5.782328 4.627480 2.340732 7.809852 4.502408 9.263733 6.746416 8.857622 9.528625 10.110330 0.000000 3.443634 10.325927 4.124790 8.226906 6.687377 5.552890 7.937812 7.376617 5.982725 8.163105 6.899119 9.144003 8.232610 4.207397 9.267501 7.781044 9.561654 8.877920 10.470938 10.172057 2.168777 1.105907 5.424535 6.178214 8.611823 10.291482 6.776310 10.003689 8.838815 11.531534 11.042771 2.552723 2.535945 11.088505 0.000000 2.724656 9.271963 4.005416 7.023627 5.878736 4.647468 6.936032 6.084524 4.792108 6.733638 6.385724 8.217850 7.723772 3.630591 8.553280 6.303808 8.108442 7.363962 8.954993 8.633835 2.184768 1.103657 4.167738 5.906698 8.283557 9.605782 5.331319 8.606299 7.346588 10.008896 9.491170 3.107140 2.552896 10.093233 1.789690 0.000000 2.803074 8.855613 2.861341 6.972673 5.265210 4.318915 6.535441 6.314636 4.975890 7.294248 5.380936 7.645210 6.663096 3.054912 7.695934 7.188496 8.623358 8.416947 9.668524 9.584529 2.182519 1.102624 4.694021 4.691458 7.039053 8.692388 6.319351 8.917286 8.584059 10.675973 10.537518 2.513251 3.110787 9.566993 1.788553 1.795918 0.000000 0.3005887 0.2172653 0.1277861 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 243 243 243 243 243 MxSgAt= 37 MxSgA2= 37. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 68403 LenC2= 11276 LenP2D= 35764. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 3.90D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 242 242 242 242 242 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -973.728906965933 -973.848108486838 -0.119201520905 -973.938676053460 -0.090567566622 -973.223974433979 0.714701619481 -974.017782277122 -0.793807843143 -974.074786537299 -0.057004260177 -974.083584693208 -0.008798155910 -974.084256519152 -0.000671825943 -974.084306399504 -0.000049880352 -974.084340125946 -0.000033726442 -974.084407470525 -0.000067344579 -974.084406924731 0.000000545794 -974.084407915958 -0.000000991227 -974.084408017669 -0.000000101711 -974.084408075707 -0.000000058038 -974.084408077017 -0.000000001311 -974.084408077081 -0.000000000063 -974.084408077149 -0.000000000068 -974.084408077132 0.000000000017 -974.084408077 19 9.703173894462e+02 -5.582368926126e+03 1.982750879804e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326624. IVT= 209124 IEndB= 209124 NGot= 939524096 MDV= 447103973 LenX= 447103973 LenY= 447041032 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.63673535e-01 2.24574226e-01 -1.23400091e-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 8 8 8 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 -0.018142761 0.004434448 -0.006874093 -0.020680676 -0.017927451 0.001103304 0.066656495 -0.017525670 0.018966447 0.001844071 -0.017985245 0.002546636 0.005629553 0.002227045 0.001425443 0.016878244 -0.005268582 0.000121224 -0.006667023 -0.006457108 0.001063625 0.002353503 0.013454772 -0.000344852 -0.020181978 0.004725850 -0.002462910 0.011474736 -0.004939113 -0.000589583 0.011212975 0.018651524 -0.001511685 -0.005347203 0.013940248 -0.000122055 0.004154138 -0.015278366 -0.000218220 -0.054379556 0.010136022 -0.013655579 0.011756843 0.001649594 -0.000353177 0.003626863 0.005025230 -0.001617939 -0.000351359 -0.008013997 0.004577622 -0.002823005 0.007994924 -0.006506316 -0.005189913 -0.005421430 0.006673993 -0.009986230 0.004823439 -0.000226958 -0.002273891 0.004359939 -0.009096505 0.005234654 0.002196745 0.010034562 0.001643897 -0.002340521 0.000480662 -0.002149762 -0.002431630 0.000415165 0.002805426 0.000047739 -0.000132431 -0.000906767 -0.008140497 0.000221141 0.003497190 0.001427999 -0.002955160 0.002126389 -0.001513530 0.000329259 -0.001478655 0.003444139 -0.003099914 -0.003114487 -0.001580020 0.003044052 -0.004626450 0.001900542 0.000133212 0.001281483 0.002450049 0.000427164 0.006817367 0.003196308 0.001375608 -0.000363868 0.003759762 -0.000027704 0.003121014 0.004738264 -0.001953798 -0.005012202 0.001906063 -0.000732266 0.001560944 -0.001667484 -0.000457970 0.066656495 0.010902533 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -974.099109435617 -974.099128732689 -0.000019297072 -974.099128772411 -0.000000039722 -974.099128793527 -0.000000021116 -974.099128835527 -0.000000042000 -974.099128840441 -0.000000004914 -974.099128840542 -0.000000000101 -974.099128840501 0.000000000041 -974.099128840555 -0.000000000054 -974.099128841 9 9.693453554286e+02 -5.545040681824e+03 1.964692063788e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326624. IVT= 209124 IEndB= 209124 NGot= 939524096 MDV= 447103973 LenX= 447103973 LenY= 447041032 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.809150 -18.799366 -18.766609 -14.000397 -10.038312 -9.977678 -9.961244 -9.952795 -9.950862 -9.944806 -9.934470 -9.922774 -9.917055 -9.916767 -9.916154 -9.907766 -9.906820 -9.906476 -9.903511 -9.900892 -9.897510 -9.896946 -1.011784 -0.980454 -0.933865 -0.874728 -0.783281 -0.771155 -0.753738 -0.709377 -0.703260 -0.676094 -0.671530 -0.665753 -0.621272 -0.593496 -0.585078 -0.565608 -0.540471 -0.537646 -0.514593 -0.497580 -0.482373 -0.473058 -0.452851 -0.444470 -0.429815 -0.420972 -0.416445 -0.405819 -0.402840 -0.397122 -0.388135 -0.386075 -0.379979 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15.953609 15.956829 15.954059 2.477786 2.571589 2.809182 1.827957 1.544854 1.565311 1.658740 1.627613 1.566607 1.678075 1.660479 1.712330 1.690310 1.534715 1.632773 1.598759 1.497465 1.600117 1.596443 1.622833 1.471468 1.377410 1.325485 1.500528 1.353568 1.589541 1.378021 1.517285 1.471618 1.549691 1.385466 1.257566 1.615394 1.389768 1.213609 1.388926 1.334603 1.267978 1.504213 1.441200 1.533981 1.256128 1.715275 1.731181 1.597622 1.379411 1.576152 1.797700 2.084560 1.185240 2.437583 1.137245 1.288421 1.989584 1.577011 1.782422 1.468241 1.834102 1.402770 1.582499 1.898886 1.545535 2.192853 1.803746 1.346442 1.438479 1.221422 1.151701 1.778991 1.391767 1.188233 1.208997 1.432913 1.753290 1.906746 1.547300 0.985871 1.275938 1.545503 1.710753 1.418923 1.407152 1.711131 1.704774 1.689044 1.215882 1.291625 1.607918 1.458747 1.273036 1.156018 1.622641 1.299436 1.500652 1.330758 1.548227 1.555226 1.291336 1.313690 1.558805 1.489922 1.357934 1.614562 1.965420 1.486335 1.435613 2.305927 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57.399922 57.399982 57.404014 57.395446 57.392889 57.380655 57.380870 80.068319 105.847989 105.845523 105.839389 9.693453554286D+02 PT4763S 2018-03-14T03:24:59.000+01:00 Mulliken charges: 1 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 O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.274217 -0.380538 -0.223347 0.045465 0.338502 0.182167 -0.290534 0.015537 -0.411848 0.352238 -0.402665 0.238692 -0.223737 0.162322 -0.439099 -0.404177 -0.391553 -0.241063 -0.229352 -0.239743 -0.255030 -0.686278 0.284756 0.288493 0.230480 0.230165 0.249668 0.263253 0.229649 0.230825 0.232287 0.227547 0.220226 0.357680 0.225473 0.229211 0.258544 0.00000 -9.97768 -9.96124 -9.95279 -9.95086 -9.94481 -9.93447 -9.92277 -9.91706 -9.91677 -9.91615 -9.90777 -9.90682 -9.90648 -9.90351 -9.90089 -9.89751 -9.89695 -1.01178 -0.98045 -0.93386 -0.87473 -0.78328 -0.77115 -0.75374 -0.70938 -0.70326 -0.67609 -0.67153 -0.66575 -0.62127 -0.59350 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77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 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5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13239 0.85929 0.94827 0.90384 1.17790 0.99072 1.24788 0.38632 0.17684 0.46786 1.13233 0.85938 0.95406 0.89516 1.13110 1.01768 1.29899 0.37805 0.21331 0.51006 1.13252 0.85916 0.97270 0.86899 1.06035 1.29236 1.02634 0.21843 0.44164 0.39081 1.15972 0.83025 0.88458 0.76619 1.07663 1.02432 0.82915 0.14160 0.01531 0.26756 1.17435 0.81374 0.75232 0.47361 0.92348 0.90284 0.77511 -0.18480 -0.16578 0.20387 1.17433 0.81376 0.74788 0.49627 0.90946 0.90673 0.78840 -0.09156 -0.13734 0.22671 1.17431 0.81378 0.75810 0.43111 0.87740 0.90927 0.81091 0.24548 0.03000 0.23022 1.17438 0.81378 0.76592 0.41075 0.93376 0.87109 0.76868 -0.04752 0.04164 0.21750 1.17434 0.81380 0.74995 0.59659 0.91771 0.96507 0.73879 0.00929 0.19879 0.21697 1.17437 0.81381 0.75466 0.45943 0.90152 0.92043 0.77821 -0.09987 -0.25743 0.21686 1.17433 0.81401 0.74837 0.58183 0.93541 0.92604 0.77001 0.15522 0.06040 0.23426 1.17444 0.81382 0.77353 0.33780 0.82972 0.89862 0.79970 -0.04209 -0.00221 0.19020 1.17442 0.81408 0.75512 0.53575 0.92852 0.92559 0.74748 0.10350 0.00028 0.23562 1.17461 0.81371 0.79807 0.27946 0.88934 0.81930 0.73612 0.08274 0.05750 0.16688 1.17431 0.81412 0.74292 0.56218 0.90253 0.92500 0.81161 0.04754 0.15688 0.27629 1.17437 0.81400 0.75060 0.56263 0.93207 0.92172 0.76039 0.09945 0.11619 0.24782 1.17439 0.81398 0.75469 0.56296 0.91351 0.96049 0.73415 0.02457 0.20916 0.21838 1.17441 0.81410 0.75332 0.53116 0.91254 0.93558 0.75811 -0.01694 0.14175 0.24482 1.17441 0.81411 0.75394 0.53516 0.93206 0.92047 0.75293 0.07457 0.02514 0.24814 1.17443 0.81414 0.75688 0.53209 0.93527 0.91328 0.74904 0.13568 -0.01209 0.24102 1.17445 0.81418 0.75154 0.60414 0.83999 0.80439 0.92690 0.12556 0.09674 0.11790 1.17423 0.81440 0.72792 0.67456 0.92292 0.92311 0.87226 0.20892 0.21311 0.13322 0.51256 0.21942 0.50755 0.19088 0.51546 0.25539 0.51277 0.26532 0.51925 0.26287 0.50901 0.19561 0.51634 0.25895 0.51607 0.25688 0.51591 0.25556 0.51005 0.25417 0.51593 0.26045 0.48523 0.15874 0.50695 0.27383 0.50852 0.26403 0.50828 0.24028 Mulliken charges: 1 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 O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.291323 -0.390122 -0.263301 0.004686 0.331250 0.165355 -0.280566 0.050029 -0.381317 0.338013 -0.399886 0.226451 -0.220353 0.182280 -0.413389 -0.379240 -0.366289 -0.248843 -0.230946 -0.239758 -0.255796 -0.664658 0.268025 0.301570 0.229150 0.221912 0.217880 0.295379 0.224710 0.227049 0.228527 0.235778 0.223619 0.356027 0.219213 0.227446 0.251438 0.00000 3.41561183e-01 2.23369061e-01 2.90853482e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8682 0.5677 0.0739 1.0400 -120.9511 -89.8801 -132.3272 -1.3880 0.1258 -4.6658 -6.5650 24.5060 -17.9411 -1.3880 0.1258 -4.6658 -112.6093 -70.7417 -56.5330 39.7260 24.4750 -10.3691 -1.0231 5.9328 -3.3017 -5.4836 -5775.3481 -3261.8398 -271.5742 -41.3371 79.2666 36.0449 -6.3999 119.5921 163.6329 -1481.6829 -1155.9972 -790.9107 28.0679 32.2563 43.3539 0 -974.0991288 4.551E-9 1.479E-5 -4.8808902,18.2196353,-13.338745,-1.0319314,0.0935555,-3.4689001 C01 [X(C18H15N1O3)] 0.3415612 0.2233691 0.0290853 @ -0.000011072 -0.000032140 -0.000010507 0.000016228 0.000012921 0.000001692 -0.000033702 0.000000010 0.000010147 0.000024318 0.000001104 0.000004191 0.000008311 0.000017478 -0.000002932 -0.000034141 -0.000021711 0.000010357 -0.000038498 0.000027496 0.000006545 -0.000000836 -0.000016587 -0.000018317 -0.000000661 0.000008418 0.000004878 0.000001361 0.000018705 0.000014264 0.000019297 -0.000022456 0.000003562 -0.000004785 -0.000057259 0.000005247 0.000003441 0.000023309 -0.000001822 0.000065158 0.000043258 -0.000011948 -0.000022370 0.000004715 0.000008070 0.000016235 -0.000011575 -0.000008773 -0.000001082 -0.000003091 -0.000006472 -0.000019681 0.000001503 -0.000000336 0.000004608 -0.000013090 -0.000001178 0.000005439 0.000016004 -0.000005341 -0.000003956 -0.000005524 0.000027400 -0.000000711 -0.000000170 -0.000019191 0.000000217 0.000002259 -0.000006353 -0.000003890 -0.000001512 0.000007101 -0.000000843 -0.000005992 0.000007133 0.000004695 -0.000003610 0.000006381 0.000002044 0.000003787 -0.000000077 0.000000248 -0.000002076 -0.000000954 0.000002394 0.000003707 -0.000007685 -0.000002468 0.000000292 -0.000001750 -0.000002584 0.000000272 -0.000008169 0.000004019 0.000005943 -0.000010435 0.000006127 -0.000000546 -0.000002636 -0.000003011 0.000006811 0.000001648 0.000004353 -0.000003779 -0.000000528 -0.000004208 0.000005464 0.000002347 0.000000005 -0.000002336 0.000004441 278.1974999999998 AuxInfo=1/0/N:22,21,20,18,19,13,16,17,11,15,9,10,5,6,8,12,7,14,4,2,3,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,21.1/rA:37OOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s5;s4s5;s4;s6s8;s8;s5;s2s7;s11;s1s3s6;s12s13;s10;s10;s16;s17;s18s19;s1;s21;s9;s11;s13;s15;s16;s17;s18;s19;s20;s21;s21;s2;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000272837 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C18H15NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 278.1974999999998 0 1 AuxInfo=1/0/N:22,21,20,18,19,13,16,17,11,15,9,10,5,6,8,12,7,14,4,2,3,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,21.1/rA:37OOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s5;s4s5;s4;s6s8;s8;s5;s2s7;s11;s1s3s6;s12s13;s10;s10;s16;s17;s18s19;s1;s21;s9;s11;s13;s15;s16;s17;s18;s19;s20;s21;s21;s2;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7278.inp" -scrdir="/scratch/" chk=000272837-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000272837 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 16 16 16 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 15.9949146 15.9949146 15.9949146 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 0 0 0 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 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 /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000234 0.000060 0.110659 0.028448 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.839705e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1636.9041421577 250 588 250 77 77 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.1974999999998 AuxInfo=1/0/N:22,21,20,18,19,13,16,17,11,15,9,10,5,6,8,12,7,14,4,2,3,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,21.1/rA:37OOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s5;s4s5;s4;s6s8;s8;s5;s2s7;s11;s1s3s6;s12s13;s10;s10;s16;s17;s18s19;s1;s21;s9;s11;s13;s15;s16;s17;s18;s19;s20;s21;s21;s2;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.264201 0.000000 2.323368 6.760155 0.000000 4.997203 2.711336 5.228639 0.000000 3.762684 3.752214 3.026074 2.497542 0.000000 2.399453 4.880436 2.467701 2.850776 1.450853 0.000000 4.849547 2.421606 4.466783 1.373213 1.457576 2.459438 0.000000 4.121763 4.066281 4.924788 1.355827 2.851299 2.466953 2.357014 0.000000 2.690961 4.985732 3.683542 2.425848 2.462044 1.401098 2.766513 1.432933 0.000000 5.032853 4.891086 6.238474 2.427633 4.343122 3.844341 3.702054 1.492420 2.562298 0.000000 4.445168 4.250987 2.899475 3.776172 1.431449 2.557310 2.495239 4.279178 3.806302 5.769344 0.000000 6.185040 1.396924 5.440988 2.412099 2.497644 3.788737 1.446846 3.661861 4.213158 4.835401 2.854850 0.000000 5.834761 3.744983 4.234533 4.217857 2.449099 3.811578 2.846075 5.061958 4.907464 6.498053 1.397648 2.445852 0.000000 1.400577 6.273636 1.257464 4.350436 2.579865 1.500982 3.866287 3.829237 2.498383 5.059669 3.066679 5.073867 4.462820 0.000000 6.588064 2.455670 5.346743 3.698233 2.856454 4.304207 2.471985 4.827173 5.082908 6.118353 2.462327 1.400492 1.424012 5.307573 0.000000 4.918067 6.300065 6.579617 3.745868 5.268387 4.422662 4.908034 2.555303 3.022016 1.422108 6.690621 6.151617 7.590925 5.330570 7.372113 0.000000 6.413645 4.607881 7.435143 2.794862 5.160332 4.978662 4.166457 2.512091 3.836458 1.423039 6.525355 4.961176 7.004957 6.314879 6.344571 2.445505 0.000000 6.207833 7.244920 7.970805 4.888854 6.636030 5.833335 6.150030 3.844448 4.432961 2.462093 8.064660 7.292540 8.906132 6.717190 8.579487 1.411407 2.821848 0.000000 7.446011 5.832540 8.687550 4.203052 6.548116 6.262734 5.574112 3.813766 5.021146 2.461146 7.925578 6.319076 8.410016 7.519371 7.712604 2.822271 1.408438 2.443726 0.000000 7.365857 7.053742 8.930301 5.079149 7.190923 6.629997 6.435432 4.342240 5.269479 2.850286 8.613803 7.371473 9.274549 7.700018 8.735598 2.450525 2.449794 1.413775 1.415907 0.000000 1.494837 8.662576 2.740452 6.479244 5.031509 3.784588 6.241031 5.612872 4.183990 6.460959 5.438630 7.513907 6.830171 2.460972 7.758723 6.191060 7.860889 7.388872 8.832293 8.633248 0.000000 2.491122 9.256392 3.319682 7.141373 5.662547 4.506050 6.874138 6.306137 4.924147 7.130125 5.973033 8.099936 7.321713 3.231851 8.287191 6.829567 8.515713 7.983439 9.463528 9.235518 1.531326 0.000000 2.257713 6.041908 3.920016 3.409907 3.443031 2.143305 3.856413 2.200096 1.089980 2.807054 4.692566 5.302943 5.886845 2.662613 6.151793 2.713526 4.215418 4.071453 5.192048 5.142043 3.655246 4.417487 0.000000 4.125634 5.341397 2.150085 4.669049 2.181381 2.805708 3.480575 4.950467 4.191121 6.434187 1.090461 3.945308 2.170203 2.735206 3.453246 7.193500 7.332967 8.597239 8.711578 9.280441 4.861986 5.345224 4.900946 0.000000 6.523742 4.626926 4.647070 5.312749 3.441481 4.709872 3.941336 6.139650 5.898648 7.585798 2.159479 3.428950 1.095337 5.124667 2.176196 8.654778 8.097967 9.983027 9.502041 10.368922 7.356739 7.782873 6.832584 2.498638 0.000000 7.677884 2.717492 6.347889 4.580917 3.954195 5.402079 3.469600 5.795202 6.151094 7.005920 3.448600 2.170685 2.188600 6.382121 1.097895 8.311953 7.074616 9.463068 8.395448 9.507439 8.823974 9.326812 7.227448 4.350323 2.500219 0.000000 4.062228 6.819194 5.947620 4.136862 5.144175 4.054505 5.093227 2.801962 2.707775 2.194267 6.512222 6.454190 7.566013 4.691910 7.553250 1.095059 3.447773 2.160870 3.917074 3.431800 5.231797 5.867031 2.037169 6.858244 8.584907 8.561047 0.000000 6.787056 3.644117 7.478486 2.390993 4.886408 5.019517 3.674589 2.676451 4.106839 2.161205 6.148535 4.198213 6.425418 6.462034 5.598595 3.426089 1.094202 3.915762 2.189445 3.450987 8.272381 8.929412 4.720879 7.059446 7.500450 6.226287 4.340663 0.000000 6.462298 8.300510 8.423656 5.866673 7.418983 6.469931 7.072982 4.726158 5.081545 3.451097 8.831384 8.278523 9.762234 7.168511 9.529319 2.173493 3.917620 1.095780 3.438792 2.179303 7.484706 8.033462 4.513111 9.271298 10.822346 10.446893 2.477527 5.011479 0.000000 8.476419 6.005059 9.603145 4.831078 7.280087 7.149584 6.167157 4.682826 5.977134 3.450635 8.605955 6.707017 8.946912 8.468859 8.106180 3.918077 2.171418 3.438130 1.095811 2.180687 9.883704 10.511571 6.232478 9.460677 10.024137 8.674646 5.012881 2.524376 4.346742 0.000000 8.348287 8.001184 9.988373 6.146306 8.286274 7.713406 7.509669 5.438023 6.343550 3.946108 9.708344 8.400619 10.352857 8.749979 9.776878 3.443535 3.443410 2.181358 2.184851 1.095823 9.563122 10.141724 6.156007 10.375261 11.447896 10.516901 4.332863 4.361304 2.513175 2.516885 0.000000 2.121636 8.793147 2.412299 6.822458 5.082006 4.025776 6.400412 6.108201 4.689480 7.093819 5.238455 7.564979 6.587402 2.579206 7.640253 6.962609 8.455687 8.207389 9.503964 9.401928 1.103942 2.189413 4.340293 4.515170 6.988374 8.666277 6.060573 8.769766 8.364774 10.527948 10.360930 0.000000 2.052703 9.265668 3.730230 6.926107 5.764363 4.424425 6.860646 5.919058 4.541794 6.561260 6.311552 8.195409 7.705071 3.281353 8.553350 6.083222 7.976325 7.157265 8.820051 8.467850 1.101775 2.197642 3.807687 5.807779 8.284061 9.632423 5.056586 8.502665 7.116056 9.894915 9.329205 1.810221 0.000000 8.103090 0.990825 7.401473 3.696217 4.464971 5.704828 3.262305 5.051995 5.923921 5.870502 4.707183 1.970351 3.920939 7.035227 2.506772 7.283364 5.512824 8.199805 6.675982 7.944176 9.463171 10.033112 6.992320 5.782327 4.627480 2.340732 7.809853 4.502408 9.263733 6.746416 8.857623 9.528625 10.110330 0.000000 3.443634 10.325927 4.124790 8.226906 6.687377 5.552890 7.937812 7.376617 5.982726 8.163105 6.899119 9.144004 8.232610 4.207398 9.267501 7.781044 9.561654 8.877921 10.470938 10.172058 2.168778 1.105907 5.424535 6.178214 8.611823 10.291482 6.776310 10.003689 8.838815 11.531534 11.042771 2.552723 2.535946 11.088505 0.000000 2.724657 9.271964 4.005416 7.023628 5.878736 4.647469 6.936032 6.084524 4.792109 6.733639 6.385725 8.217850 7.723772 3.630592 8.553281 6.303809 8.108442 7.363962 8.954994 8.633835 2.184769 1.103658 4.167738 5.906698 8.283558 9.605782 5.331319 8.606299 7.346588 10.008896 9.491171 3.107140 2.552896 10.093233 1.789690 0.000000 2.803074 8.855612 2.861340 6.972673 5.265209 4.318915 6.535440 6.314635 4.975890 7.294248 5.380936 7.645210 6.663095 3.054912 7.695933 7.188495 8.623357 8.416947 9.668523 9.584529 2.182520 1.102625 4.694020 4.691458 7.039053 8.692387 6.319351 8.917285 8.584059 10.675973 10.537518 2.513251 3.110787 9.566993 1.788553 1.795918 0.000000 C18H15NO3 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 0 278.1974999999998 AuxInfo=1/0/N:22,21,20,18,19,13,16,17,11,15,9,10,5,6,8,12,7,14,4,2,3,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,21.1/rA:37OOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s5;s4s5;s4;s6s8;s8;s5;s2s7;s11;s1s3s6;s12s13;s10;s10;s16;s17;s18s19;s1;s21;s9;s11;s13;s15;s16;s17;s18;s19;s20;s21;s21;s2;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3005887 0.2172653 0.1277861 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 68403 LenC2= 11276 LenP2D= 35764. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 3.90D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 242 242 242 242 242 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -973.753827242885 -973.861857620903 -0.108030378018 -973.905970029731 -0.044112408827 -973.403058241608 0.502911788123 -974.058721363715 -0.655663122108 -974.095216028231 -0.036494664515 -974.098909223752 -0.003693195521 -974.099101701787 -0.000192478035 -974.099182900924 -0.000081199137 -974.099194970811 -0.000012069887 -974.099152312983 0.000042657828 -974.099152039422 0.000000273561 -974.099152661597 -0.000000622175 -974.099152833840 -0.000000172243 -974.099152896087 -0.000000062247 -974.099152897166 -0.000000001079 -974.099152897310 -0.000000000144 -974.099152897286 0.000000000025 -974.099152897371 -0.000000000085 -974.099152897 19 9.693451781587e+02 -5.545040148373e+03 1.964691675159e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=500327036. IVT= 209536 IEndB= 209536 NGot= 939524096 MDV= 447103561 LenX= 447103561 LenY= 447040620 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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. MDV= 939523472 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=500128566. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.33D-14 1.00D-09 XBig12= 9.08D+02 1.84D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.33D-14 1.00D-09 XBig12= 3.53D+02 3.95D+00. 111 vectors produced by pass 2 Test12= 1.33D-14 1.00D-09 XBig12= 1.11D+00 1.03D-01. 111 vectors produced by pass 3 Test12= 1.33D-14 1.00D-09 XBig12= 5.72D-04 1.50D-03. 89 vectors produced by pass 4 Test12= 1.33D-14 1.00D-09 XBig12= 1.14D-07 2.73D-05. 18 vectors produced by pass 5 Test12= 1.33D-14 1.00D-09 XBig12= 1.23D-11 3.34D-07. 2 vectors produced by pass 6 Test12= 1.33D-14 1.00D-09 XBig12= 2.43D-15 4.27D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 553 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 238.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 319.855 -38.100 303.857 3.273 4.935 92.268 639.067 -87.309 629.554 11.901 18.500 140.468 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3308.300S 2018-03-14T03:38:57.000+01:00 -18.80916 -18.79937 -18.76662 -14.00041 -10.03833 -9.97768 -9.96124 -9.95281 -9.95086 -9.94482 -9.93447 -9.92279 -9.91705 -9.91677 -9.91615 -9.90776 -9.90682 -9.90647 -9.90351 -9.90089 -9.89751 -9.89695 -1.01179 -0.98046 -0.93387 -0.87473 -0.78328 -0.77116 -0.75374 -0.70938 -0.70326 -0.67610 -0.67153 -0.66576 -0.62128 -0.59350 -0.58508 -0.56561 -0.54047 -0.53765 -0.51459 -0.49758 -0.48238 -0.47306 -0.45285 -0.44447 -0.42981 -0.42097 -0.41645 -0.40582 -0.40284 -0.39712 -0.38814 -0.38608 -0.37998 -0.37060 -0.36896 -0.36353 -0.35094 -0.34600 -0.34410 -0.33000 -0.32894 -0.31901 -0.30831 -0.30417 -0.29843 -0.29766 -0.29505 -0.26508 -0.26050 -0.25208 -0.23557 -0.22462 -0.21393 -0.20325 -0.19161 -0.11146 -0.07169 -0.04383 -0.03416 -0.02363 0.01459 0.02751 0.04702 0.04859 0.08840 0.08979 0.09378 0.10073 0.10879 0.12094 0.13330 0.13828 0.13906 0.14183 0.14267 0.14799 0.15218 0.16291 0.16760 0.17374 0.17868 0.18966 0.19668 0.20045 0.20365 0.20591 0.21106 0.21640 0.22641 0.23034 0.24047 0.24701 0.25136 0.25569 0.26342 0.26555 0.27118 0.27274 0.27427 0.28567 0.28750 0.29605 0.30015 0.30392 0.31736 0.32243 0.32532 0.32706 0.33317 0.33810 0.34446 0.34950 0.35271 0.35644 0.36235 0.36790 0.37131 0.37588 0.38465 0.38691 0.39132 0.39588 0.40507 0.40802 0.41175 0.41851 0.42031 0.42718 0.43150 0.43976 0.44452 0.45743 0.46618 0.47722 0.48173 0.49216 0.49985 0.50152 0.51319 0.52323 0.52578 0.55927 0.56317 0.57552 0.58369 0.59862 0.60888 0.62269 0.62999 0.64353 0.65603 0.67032 0.67660 0.68431 0.69175 0.71611 0.72226 0.72556 0.75654 0.75965 0.76680 0.79642 0.81574 0.81813 0.83476 0.85156 0.87646 0.88354 0.89094 0.91249 0.92227 0.93017 0.95339 0.96182 0.97053 0.98284 1.01025 1.01360 1.02451 1.03912 1.05587 1.06709 1.07568 1.08474 1.08519 1.10850 1.11759 1.14664 1.15650 1.16821 1.19768 1.20061 1.22824 1.23869 1.25561 1.27062 1.31780 1.33422 1.37074 1.43823 1.47576 1.51119 1.52665 1.70555 1.73986 1.77597 22.24653 22.41865 22.47826 22.49207 22.52367 22.56031 22.56632 22.58027 22.60979 22.61636 22.63037 22.68419 22.69611 22.69832 22.73641 22.76451 22.77825 22.79455 31.57083 41.51033 41.51982 41.55973 1-A. Mulliken charges: 1 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 O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.291348 -0.390089 -0.263276 0.004602 0.331010 0.165146 -0.280246 0.049790 -0.381123 0.338255 -0.399824 0.226176 -0.220200 0.182336 -0.413295 -0.379252 -0.366414 -0.248929 -0.230926 -0.239725 -0.255705 -0.664698 0.267955 0.301627 0.229121 0.221913 0.217886 0.295436 0.224744 0.227036 0.228516 0.235746 0.223616 0.356034 0.219220 0.227453 0.251432 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O N C C C C C C C C C C C C C C C C C C -0.291348 -0.034056 -0.263276 0.004602 0.331010 0.165146 -0.280246 0.049790 -0.113168 0.338255 -0.098198 0.226176 0.008920 0.182336 -0.191382 -0.161366 -0.070978 -0.024185 -0.003891 -0.011208 0.203658 0.033409 0.00000 -3.59724573e-01 -1.85223013e-01 6.11137685e-02 3.19855389e+02 -3.80998677e+01 3.03857104e+02 3.27255652e+00 4.93453675e+00 9.22678329e+01 -3.8208 -0.0007 -0.0006 -0.0005 4.5105 5.0143 17.5432 20.8008 47.5797 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 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 17.4305 20.7286 47.5770 54.6245 71.1174 88.4210 99.5334 143.6656 169.6268 183.4500 215.6334 216.2974 246.2998 273.2039 277.6459 321.7481 324.6465 361.1713 401.2157 403.3499 416.5098 442.7407 463.6708 473.4336 506.4571 532.3178 553.0911 583.6156 589.9325 613.0208 620.0317 688.8670 697.7164 698.3109 715.0845 739.9827 766.8834 783.3669 788.5691 821.6257 824.7828 837.9846 855.8552 875.5716 882.7781 888.6365 939.1343 942.7985 987.5098 987.9729 988.5687 1005.8580 1015.9562 1023.6975 1042.4825 1059.6853 1082.0400 1091.2180 1095.5888 1136.6540 1154.7067 1171.4977 1181.3092 1190.2862 1212.3783 1242.5147 1261.2205 1280.1834 1287.2522 1309.6176 1329.3251 1344.5546 1357.0340 1372.0145 1387.4501 1391.1671 1414.3138 1438.8655 1456.5361 1463.3487 1463.5035 1484.9360 1486.2931 1508.2236 1542.7147 1578.6400 1587.6424 1607.5358 1611.9398 1618.5316 2993.8973 3031.0950 3088.7113 3094.3772 3115.2251 3119.8850 3124.2294 3134.1957 3146.9004 3150.6495 3158.9789 3168.9217 3196.6965 3200.9430 3561.4053 4.1319 3.8376 3.9639 5.3184 5.6199 4.0713 5.2632 3.1233 4.7875 5.1184 4.2817 1.4837 3.7064 4.7308 6.2914 4.4309 3.6649 6.8292 1.7242 1.5658 4.0338 4.6889 3.5025 5.3082 6.9526 6.4453 3.6867 6.0746 5.7350 6.6940 6.7379 3.5709 1.7191 4.9262 5.9899 6.3962 1.5334 2.1144 2.0728 1.8369 3.3705 6.0120 1.2717 6.1266 4.5172 1.4407 1.4092 1.6008 1.3374 1.3226 6.0627 2.9119 1.3430 2.5511 4.0177 2.6074 1.8400 1.9792 2.1419 2.1787 1.6606 1.0584 1.2967 1.1429 1.9966 1.6630 2.3029 1.1179 2.6454 2.8880 1.8399 5.0480 1.3555 4.2708 7.4612 1.2328 2.7043 2.4655 1.1025 1.0521 2.7853 1.1140 2.4677 4.1109 6.0847 7.5199 6.1401 6.1473 6.8751 8.1902 1.0361 1.0591 1.0976 1.1033 1.0894 1.1060 1.0846 1.0882 1.0933 1.0932 1.0963 1.0995 1.0947 1.0906 1.0657 0.0007 0.0010 0.0053 0.0093 0.0167 0.0188 0.0307 0.0380 0.0812 0.1015 0.1173 0.0409 0.1325 0.2080 0.2857 0.2703 0.2276 0.5249 0.1635 0.1501 0.4123 0.5415 0.4437 0.7010 1.0507 1.0761 0.6645 1.2191 1.1760 1.4821 1.5262 0.9984 0.4931 1.4153 1.8046 2.0635 0.5313 0.7645 0.7594 0.7306 1.3509 2.4874 0.5488 2.7673 2.0741 0.6703 0.7323 0.8384 0.7684 0.7606 3.4908 1.7358 0.8167 1.5751 2.5726 1.7251 1.2693 1.3885 1.5148 1.6584 1.3045 0.8559 1.0661 0.9541 1.7291 1.5127 2.1583 1.0794 2.5826 2.9184 1.9156 5.3768 1.4707 4.7367 8.4624 1.4058 3.1872 3.0074 1.3781 1.3274 3.5148 1.4472 3.2118 5.5096 8.5322 11.0415 9.1186 9.3595 10.5251 12.6411 5.4720 5.7333 6.1693 6.2244 6.2287 6.3426 6.2374 6.2981 6.3788 6.3935 6.4460 6.5054 6.5907 6.5836 7.9639 0.7242 0.1751 0.5697 2.8023 0.2531 0.2481 0.1238 1.6267 0.5060 10.0476 0.7967 3.3143 0.9764 1.3231 4.7802 5.1357 14.3483 2.4031 51.9525 63.0642 10.5238 2.5113 7.2125 1.1352 5.1209 10.2427 1.3441 0.2330 0.1170 6.8521 11.0902 4.7677 51.8877 1.5870 8.3051 18.2174 80.1080 11.5311 28.4205 0.3824 29.1020 10.0499 0.5439 4.1808 83.8243 1.5300 8.6757 8.8247 1.8670 1.6771 0.1221 70.1333 1.4169 10.8228 45.2720 5.7192 40.0592 120.1445 20.3911 453.1996 25.6194 2.3133 33.2193 27.1255 87.7783 104.7946 40.9456 2.7837 0.6628 18.4953 29.1069 7.3249 8.2465 40.1875 1.4874 24.7949 30.4627 41.5976 24.8530 11.6154 16.2887 15.2769 8.3476 11.2433 149.2234 65.4111 9.9314 11.3532 32.1608 59.5917 21.4402 35.4874 38.5488 1.7048 21.0867 26.4340 1.7996 7.9091 35.0747 20.2591 19.0440 28.9121 14.3502 0.4170 37.8881 8 8 8 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 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