Gaussian 09 GINC-KIMIK2021 CBGUSER 000230136 EM64L-G09RevD.01 4-Jan-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 202.1445999999999 0 1 AuxInfo=1/0/N:8,16,6,15,4,14,12,13,10,11,5,7,9,3,2,1/E:(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.1/rA:35OO1NCCCC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s3;s6;s1s2s3;s7;s7;s10;s11;s12s13;s1;s15;s5;s5;s4;s4;s6;s6;s8;s8;s8;s10;s11;s12;s13;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1103.inp" -scrdir="/scratch/" chk=000230136.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 000230136 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 16 16 14 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 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 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 2 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 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 1 1 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 8 8 8 10 10 11 11 12 12 13 13 14 15 15 15 16 16 16 9 15 9 5 7 9 5 6 19 20 17 18 8 21 22 10 11 23 24 25 12 26 13 27 14 28 14 29 30 16 31 32 33 34 35 1.3882 1.4659 1.2147 1.4968 1.4432 1.4028 1.5348 1.5341 1.1091 1.1078 1.1167 1.115 1.526 1.1081 1.1089 1.4076 1.4101 1.0964 1.0959 1.0957 1.3951 1.0946 1.3954 1.0888 1.3984 1.0903 1.3977 1.0897 1.0869 1.5137 1.105 1.1055 1.0962 1.0974 1.1014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 5 5 7 5 5 5 6 6 19 3 3 3 4 4 17 4 4 4 8 8 21 3 3 10 6 6 6 23 23 24 1 1 2 7 7 12 7 7 13 10 10 14 11 11 14 12 12 13 1 1 1 16 16 31 15 15 15 33 33 34 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 15 7 9 9 6 19 20 19 20 20 4 17 18 17 18 18 8 21 22 21 22 22 10 11 11 23 24 25 24 25 25 2 3 3 12 26 26 13 27 27 14 28 28 14 29 29 13 30 30 16 31 32 31 32 32 33 34 35 34 35 35 116.0659 118.6314 118.9054 121.5473 112.3909 110.1495 108.9186 109.823 109.7961 105.5299 112.4174 108.8051 108.1695 110.7028 110.2492 106.2742 111.7021 109.8935 109.6863 110.038 109.9325 105.3979 121.4927 118.7781 119.7251 111.6263 111.135 111.7866 107.2766 107.4047 107.3712 122.0746 109.7555 128.1069 119.6509 120.8522 119.4891 119.7277 120.705 119.5638 120.7812 119.3103 119.9085 120.6497 119.438 119.912 119.4646 120.2532 120.2819 109.8218 108.7569 100.2225 112.7287 113.454 111.0642 111.5088 111.6816 110.9994 107.8853 107.3737 107.1732 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 9 9 9 7 7 7 9 9 9 5 5 9 9 5 5 7 7 6 6 6 19 19 19 20 20 20 5 5 5 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 3 3 11 11 3 3 10 10 7 7 26 26 7 7 27 27 10 10 28 28 11 11 29 29 1 1 1 31 31 31 32 32 32 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 9 9 15 15 15 5 5 5 5 5 5 7 7 7 7 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 2 3 16 31 32 4 17 18 4 17 18 10 11 10 11 1 2 1 2 3 17 18 3 17 18 3 17 18 8 21 22 8 21 22 8 21 22 23 24 25 23 24 25 23 24 25 12 26 12 26 13 27 13 27 14 28 14 28 14 29 14 29 13 30 13 30 12 30 12 30 33 34 35 33 34 35 33 34 35 -1.3979 -178.7316 -78.3265 45.4629 162.01 72.4163 -164.5958 -49.5507 -96.8049 26.183 141.228 -154.0327 26.6981 14.8913 -164.3779 -7.5411 175.3303 -176.4357 6.4358 75.3565 -46.5596 -163.8649 -47.4529 -169.369 73.3257 -162.7455 75.3384 -41.9669 178.9944 56.5687 -58.8587 -58.0127 179.5616 64.1342 57.5966 -64.8291 179.7434 60.116 179.8367 -60.2144 -177.5411 -57.8204 62.1286 -61.8893 57.8314 177.7803 -179.2612 -0.2785 0.0012 178.9839 179.4159 0.0967 0.1335 -179.1857 -0.2352 179.7775 -179.2318 0.7809 -0.0369 -179.8677 179.2901 -0.5407 0.3313 -179.8813 -179.6814 0.1059 -0.1937 -179.9809 179.6363 -0.1509 -171.1602 -50.3689 69.1662 67.4019 -171.8068 -52.2717 -59.9357 60.8556 -179.6093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 185 210 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 35 35 35 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= 9045 NPrTT= 45543 LenC2= 8358 LenP2D= 27326. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 7.84D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00160 0.00271 0.00342 0.00553 0.00804 0.00851 0.01174 0.01545 0.01802 0.01906 0.02006 0.02057 0.02098 0.02113 0.02128 0.02133 0.02137 0.02169 0.03387 0.03549 0.04706 0.04837 0.04933 0.05108 0.05273 0.05501 0.05559 0.05658 0.05716 0.05832 0.06241 0.08309 0.08529 0.09568 0.11661 0.12133 0.12183 0.12969 0.13796 0.15494 0.15808 0.15930 0.15984 0.15994 0.16000 0.16001 0.16007 0.16034 0.16050 0.16181 0.21686 0.21795 0.21939 0.22051 0.22335 0.22352 0.23629 0.24597 0.24989 0.25074 0.28589 0.29185 0.29806 0.30392 0.31065 0.32055 0.32246 0.32487 0.32777 0.32785 0.32842 0.32925 0.33080 0.33149 0.33543 0.33972 0.34080 0.34128 0.34132 0.34172 0.34333 0.34782 0.34830 0.34864 0.35183 0.36711 0.39081 0.40413 0.41468 0.43346 0.44631 0.45557 0.46013 0.47692 0.50022 0.65045 0.70597 0.86098 RFO step: Lambda=-1.19675410D-08. 1 2 3 0.00159983 0.00000145 0.00000000 0.00000089 0.00000007 0.00000007 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 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 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 2.66758 2.81772 2.38052 2.82515 2.73317 2.63885 2.92139 2.91976 2.09289 2.09675 2.07538 2.09020 2.91671 2.09501 2.09328 2.68754 2.68652 2.09070 2.08894 2.09139 2.66581 2.06078 2.66668 2.06649 2.67102 2.07089 2.66869 2.07088 2.06962 2.89369 2.08582 2.08290 2.09027 2.08637 2.08404 2.00854 2.06760 2.10577 2.10979 1.98091 1.92262 1.87482 1.91106 1.91060 1.85961 1.97302 1.86853 1.90472 1.91667 1.92792 1.86926 1.96180 1.90734 1.90494 1.91805 1.91173 1.85697 2.12663 2.08560 2.07062 1.93642 1.94454 1.93996 1.88065 1.87863 1.88085 2.13170 1.94139 2.21003 2.09740 2.09225 2.09320 2.10592 2.10569 2.07150 2.11318 2.07552 2.09449 2.10498 2.08009 2.09811 2.07426 2.10479 2.10413 1.93741 1.89597 1.80408 1.94130 1.95582 1.92401 1.91550 1.93662 1.93040 1.88909 1.88778 1.90330 -0.04361 3.10970 -1.48622 0.65354 2.69707 1.12436 -3.04596 -1.02843 -2.02491 0.08796 2.10549 -2.61938 0.49404 0.52991 -2.63986 0.01246 -3.11678 -3.13699 0.01696 1.09547 -0.98990 -3.04779 -1.05441 -3.13979 1.08551 -3.07320 1.12461 -0.93328 3.11370 0.97934 -1.04486 -1.01327 3.13556 1.11136 1.01939 -1.11497 -3.13917 1.03704 3.13242 -1.05274 -3.11786 -1.02249 1.07555 -1.08371 1.01166 3.10969 3.12003 -0.04901 0.00638 3.12053 -3.11912 0.03567 -0.00480 -3.13320 -0.00491 3.13889 -3.11904 0.02476 0.00166 -3.13570 3.13031 -0.00705 0.00167 -3.14074 3.14103 -0.00138 -0.00003 -3.14082 3.13728 -0.00350 -3.05199 -0.96496 1.14969 1.11790 -3.07826 -0.96361 -1.04467 1.04236 -3.12618 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -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 -0.00001 0.00000 0.00001 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 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 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 0.00002 0.00003 0.00000 0.00000 0.00002 0.00000 0.00002 0.00002 -0.00002 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00008 0.00004 0.00000 0.00000 0.00001 -0.00001 -0.00003 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00003 -0.00003 -0.00018 0.00021 -0.00001 0.00012 -0.00016 0.00001 -0.00004 0.00008 0.00011 0.00001 -0.00002 -0.00009 0.00003 -0.00004 -0.00003 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00011 -0.00004 -0.00006 0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00002 0.00006 0.00002 0.00000 -0.00002 0.00001 0.00007 -0.00008 0.00003 -0.00003 -0.00001 0.00004 -0.00003 -0.00001 -0.00004 0.00003 0.00002 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00021 -0.00018 0.00017 0.00019 0.00018 0.00015 0.00010 0.00005 0.00010 0.00006 0.00000 -0.00150 -0.00148 -0.00145 -0.00143 -0.00010 -0.00006 -0.00015 -0.00011 -0.00013 -0.00015 -0.00006 -0.00023 -0.00026 -0.00016 -0.00030 -0.00032 -0.00023 -0.00041 -0.00041 -0.00044 -0.00025 -0.00025 -0.00028 -0.00017 -0.00017 -0.00020 0.00068 0.00068 0.00066 0.00066 0.00067 0.00064 0.00069 0.00070 0.00067 0.00010 -0.00004 0.00008 -0.00006 -0.00017 -0.00018 -0.00015 -0.00016 0.00004 0.00001 0.00017 0.00015 0.00010 0.00003 0.00012 0.00004 -0.00009 -0.00005 -0.00006 -0.00002 0.00001 -0.00002 0.00009 0.00006 -0.00010 -0.00007 -0.00008 -0.00011 -0.00008 -0.00009 -0.00012 -0.00009 -0.00010 0.00002 0.00001 0.00002 0.00001 0.00001 0.00004 -0.00004 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00005 0.00002 -0.00004 0.00002 -0.00002 -0.00011 0.00011 0.00000 0.00002 -0.00001 -0.00002 -0.00004 0.00010 -0.00004 0.00005 -0.00006 -0.00003 0.00001 0.00003 0.00000 0.00000 -0.00001 0.00010 -0.00004 -0.00006 0.00001 0.00002 -0.00005 0.00001 0.00000 0.00002 -0.00008 0.00006 0.00002 0.00001 0.00001 -0.00002 0.00004 0.00002 -0.00006 0.00003 -0.00003 0.00000 0.00000 -0.00002 0.00001 -0.00004 0.00002 0.00001 -0.00003 -0.00003 0.00005 0.00000 0.00003 -0.00002 -0.00009 0.00001 0.00004 0.00001 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0.00024 -0.00003 0.00001 -0.00004 0.00002 -0.00002 0.00007 0.00009 -0.00002 0.00008 -0.00013 0.00007 -0.00010 -0.00006 0.00001 0.00004 0.00002 -0.00001 0.00001 0.00020 -0.00008 -0.00012 0.00004 0.00000 -0.00006 0.00001 0.00000 0.00001 -0.00011 0.00004 0.00007 0.00003 0.00001 -0.00004 0.00006 0.00009 -0.00014 0.00007 -0.00006 -0.00001 0.00005 -0.00005 0.00000 -0.00008 0.00005 0.00003 -0.00003 -0.00003 0.00003 0.00001 0.00003 -0.00002 -0.00008 0.00002 0.00004 0.00002 -0.00001 0.00000 -0.00023 -0.00028 0.00055 0.00053 0.00051 0.00025 0.00013 0.00004 0.00006 -0.00006 -0.00015 -0.00233 -0.00226 -0.00213 -0.00207 -0.00012 -0.00017 -0.00031 -0.00037 0.00013 0.00020 0.00036 0.00012 0.00019 0.00035 0.00006 0.00013 0.00029 -0.00006 -0.00005 -0.00009 -0.00006 -0.00005 -0.00009 0.00002 0.00004 0.00000 0.00103 0.00107 0.00105 0.00102 0.00106 0.00103 0.00103 0.00107 0.00105 0.00016 -0.00005 0.00009 -0.00011 -0.00029 -0.00032 -0.00022 -0.00025 0.00009 0.00001 0.00030 0.00022 0.00017 0.00007 0.00019 0.00009 -0.00015 -0.00013 -0.00007 -0.00005 0.00002 0.00000 0.00012 0.00010 -0.00017 -0.00018 -0.00013 -0.00012 -0.00014 -0.00009 -0.00013 -0.00014 -0.00009 2.66762 2.81775 2.38054 2.82516 2.73320 2.63889 2.92137 2.91977 2.09286 2.09676 2.07535 2.09020 2.91670 2.09500 2.09330 2.68763 2.68656 2.09070 2.08894 2.09141 2.66579 2.06074 2.66668 2.06648 2.67100 2.07089 2.66866 2.07089 2.06962 2.89367 2.08581 2.08290 2.09026 2.08638 2.08405 2.00852 2.06759 2.10554 2.11003 1.98089 1.92263 1.87478 1.91108 1.91058 1.85968 1.97310 1.86851 1.90480 1.91654 1.92799 1.86915 1.96174 1.90735 1.90498 1.91807 1.91172 1.85698 2.12683 2.08552 2.07050 1.93646 1.94454 1.93990 1.88066 1.87863 1.88087 2.13159 1.94143 2.21010 2.09743 2.09226 2.09316 2.10598 2.10578 2.07136 2.11324 2.07546 2.09448 2.10502 2.08004 2.09811 2.07418 2.10484 2.10416 1.93738 1.89595 1.80411 1.94131 1.95585 1.92400 1.91542 1.93664 1.93044 1.88911 1.88777 1.90331 -0.04384 3.10941 -1.48567 0.65407 2.69758 1.12461 -3.04583 -1.02839 -2.02484 0.08790 2.10534 -2.62170 0.49178 0.52777 -2.64193 0.01234 -3.11695 -3.13731 0.01659 1.09561 -0.98970 -3.04743 -1.05429 -3.13960 1.08585 -3.07314 1.12474 -0.93299 3.11364 0.97929 -1.04495 -1.01333 3.13551 1.11127 1.01941 -1.11493 -3.13917 1.03808 3.13349 -1.05169 -3.11684 -1.02143 1.07658 -1.08268 1.01273 3.11074 3.12019 -0.04906 0.00648 3.12041 -3.11941 0.03535 -0.00502 -3.13344 -0.00482 3.13890 -3.11874 0.02498 0.00183 -3.13563 3.13051 -0.00696 0.00152 -3.14087 3.14096 -0.00143 -0.00002 -3.14081 3.13740 -0.00339 -3.05216 -0.96515 1.14955 1.11778 -3.07840 -0.96369 -1.04480 1.04221 -3.12627 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000006 0.008071 0.001600 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.779036e-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 1 1 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 8 8 8 10 10 11 11 12 12 13 13 14 15 15 15 16 16 16 9 15 9 5 7 9 5 6 19 20 17 18 8 21 22 10 11 23 24 25 12 26 13 27 14 28 14 29 30 16 31 32 33 34 35 1.4116 1.4911 1.2597 1.495 1.4463 1.3964 1.5459 1.5451 1.1075 1.1096 1.0982 1.1061 1.5435 1.1086 1.1077 1.4222 1.4216 1.1064 1.1054 1.1067 1.4107 1.0905 1.4111 1.0935 1.4134 1.0959 1.4122 1.0959 1.0952 1.5313 1.1038 1.1022 1.1061 1.1041 1.1028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 5 5 7 5 5 5 6 6 19 3 3 3 4 4 17 4 4 4 8 8 21 3 3 10 6 6 6 23 23 24 1 1 2 7 7 12 7 7 13 10 10 14 11 11 14 12 12 13 1 1 1 16 16 31 15 15 15 33 33 34 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 15 7 9 9 6 19 20 19 20 20 4 17 18 17 18 18 8 21 22 21 22 22 10 11 11 23 24 25 24 25 25 2 3 3 12 26 26 13 27 27 14 28 28 14 29 29 13 30 30 16 31 32 31 32 32 33 34 35 34 35 35 115.0808 118.4648 120.6515 120.8822 113.4979 110.158 107.4192 109.4958 109.4693 106.5477 113.0456 107.0591 109.1324 109.8169 110.4615 107.1004 112.4028 109.2826 109.145 109.8964 109.5342 106.3967 121.8469 119.4961 118.6379 110.9485 111.414 111.1514 107.7532 107.6377 107.7651 122.1376 111.2333 126.6252 120.1722 119.8773 119.9318 120.6605 120.6473 118.6881 121.0761 118.9186 120.0052 120.6062 119.1803 120.213 118.8463 120.5958 120.5579 111.0051 108.6312 103.366 111.2284 112.0605 110.2379 109.7502 110.9599 110.6038 108.2371 108.1618 109.0512 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 9 9 9 7 7 7 9 9 9 5 5 9 9 5 5 7 7 6 6 6 19 19 19 20 20 20 5 5 5 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 3 3 11 11 3 3 10 10 7 7 26 26 7 7 27 27 10 10 28 28 11 11 29 29 1 1 1 31 31 31 32 32 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 9 9 15 15 15 5 5 5 5 5 5 7 7 7 7 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 2 3 16 31 32 4 17 18 4 17 18 10 11 10 11 1 2 1 2 3 17 18 3 17 18 3 17 18 8 21 22 8 21 22 8 21 22 23 24 25 23 24 25 23 24 25 12 26 12 26 13 27 13 27 14 28 14 28 14 29 14 29 13 30 13 30 12 30 12 30 33 34 35 33 34 35 33 34 -2.4986 178.1725 -85.1543 37.4452 154.5307 64.4209 -174.5204 -58.9248 -116.0187 5.04 120.6356 -150.0793 28.3063 30.3614 -151.2531 0.7138 -178.5781 -179.7364 0.9716 62.766 -56.7171 -174.6256 -60.4135 -179.8967 62.1949 -176.0815 64.4353 -53.4731 178.4017 56.1121 -59.8661 -58.0561 179.6542 63.6761 58.4067 -63.883 -179.8611 59.4182 179.4742 -60.3173 -178.6402 -58.5841 61.6243 -62.0922 57.9639 178.1723 178.7647 -2.8081 0.3658 178.7929 -178.7124 2.0437 -0.275 -179.5189 -0.2814 179.8451 -178.7077 1.4188 0.0951 -179.6625 179.3536 -0.404 0.0955 -179.9509 179.9676 -0.0788 -0.002 -179.9556 179.7531 -0.2004 -174.8662 -55.2884 65.8723 64.0509 -176.3713 -55.2106 -59.8553 59.7226 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 202.1445999999999 AuxInfo=1/0/N:8,16,6,15,4,14,12,13,10,11,5,7,9,3,2,1/E:(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.1/rA:35OO1NCCCC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s3;s6;s1s2s3;s7;s7;s10;s11;s12s13;s1;s15;s5;s5;s4;s4;s6;s6;s8;s8;s8;s10;s11;s12;s13;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.278956 0.000000 2.282857 2.355094 0.000000 3.442476 4.467565 2.519548 0.000000 2.601192 3.660280 1.496755 1.534833 0.000000 3.193658 4.426286 3.189048 1.534054 2.550062 0.000000 3.650840 2.922905 1.443160 3.197584 2.528452 4.085621 0.000000 4.665190 5.720636 4.553548 2.532482 3.904670 1.526044 5.196144 0.000000 1.388230 1.214712 1.402780 3.398871 2.497565 3.475222 2.483723 4.888964 0.000000 4.282336 2.787588 2.487215 4.267027 3.792956 4.854092 1.407560 5.825889 2.928896 0.000000 4.726797 4.289453 2.455692 3.468269 2.900581 4.721947 1.410089 5.685349 3.736161 2.436769 0.000000 5.670833 4.092061 3.754989 5.273462 4.920612 5.986106 2.422914 6.782611 4.316560 1.395114 2.796946 0.000000 6.011575 5.224266 3.735724 4.656668 4.277849 5.880015 2.426270 6.662356 4.896666 2.799968 1.395371 2.414947 0.000000 6.415465 5.154444 4.250045 5.443794 5.125181 6.436114 2.807209 7.162394 5.139063 2.428753 2.426729 1.398437 1.397676 0.000000 1.465890 2.692932 3.638065 4.778412 4.060693 4.204528 4.894160 5.527259 2.421650 5.255159 6.076981 6.636151 7.299510 7.548091 0.000000 2.438233 3.126224 4.305877 5.070167 4.771745 4.114731 5.414658 5.145653 3.093240 5.536095 6.692928 6.874077 7.828247 7.915342 1.513702 0.000000 2.113991 3.800395 2.136569 2.194227 1.116719 2.717633 3.434740 4.162009 2.592441 4.613363 3.916022 5.837560 5.309636 6.135755 3.462854 4.349402 0.000000 3.522074 4.409136 2.127061 2.187149 1.115025 3.497492 2.723379 4.701331 3.319954 4.121267 2.558832 5.049389 3.893845 4.968958 4.968649 5.816609 1.785559 0.000000 4.115488 4.610090 2.690507 1.109131 2.181442 2.176575 2.843972 2.766716 3.716135 3.760721 2.979276 4.565611 3.952342 4.653101 5.445702 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AuxInfo=1/0/N:8,16,6,15,4,14,12,13,10,11,5,7,9,3,2,1/E:(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.1/rA:35OO1NCCCC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s3;s6;s1s2s3;s7;s7;s10;s11;s12s13;s1;s15;s5;s5;s4;s4;s6;s6;s8;s8;s8;s10;s11;s12;s13;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.339117 0.000000 2.317429 2.373972 0.000000 3.738872 4.695654 2.536620 0.000000 2.670049 3.707390 1.495007 1.545932 0.000000 3.702537 4.678467 3.108601 1.545072 2.584934 0.000000 3.682553 2.899523 1.446330 3.140055 2.527465 3.819352 0.000000 5.219530 6.088165 4.535746 2.566561 3.956208 1.543456 4.983571 0.000000 1.411624 1.259718 1.396417 3.588038 2.512699 3.706959 2.472883 5.202671 0.000000 4.348126 2.837119 2.507027 4.204548 3.795141 4.494487 1.422186 5.512948 2.980883 0.000000 4.759495 4.229314 2.477438 3.375845 2.927085 4.455248 1.421643 5.420172 3.710080 2.445752 0.000000 5.747157 4.126371 3.790791 5.181584 4.936508 5.558111 2.455470 6.352215 4.371312 1.410684 2.812702 0.000000 6.065676 5.181642 3.775640 4.541399 4.312204 5.528532 2.461397 6.273505 4.898627 2.823086 1.411148 2.432737 0.000000 6.493491 5.153441 4.301011 5.337186 5.161243 6.019746 2.855128 6.707225 5.178509 2.458917 2.452532 1.413441 1.412209 0.000000 1.491071 2.729096 3.678501 5.148864 4.159359 4.857348 4.917163 6.288297 2.449579 5.309541 6.096585 6.695408 7.334635 7.605032 0.000000 2.490977 3.302545 4.392528 5.522179 4.905527 4.796696 5.524517 6.022545 3.214066 5.663625 6.822234 7.022766 7.983966 8.083858 1.531277 0.000000 2.088813 3.793155 2.098689 2.178809 1.098242 2.809113 3.414591 4.239575 2.535549 4.577625 3.961180 5.828011 5.363023 6.170138 3.491890 4.313457 0.000000 3.436957 4.341724 2.131296 2.192908 1.106086 3.535686 2.797075 4.753485 3.227477 4.203659 2.697518 5.170584 4.053146 5.127382 4.895667 5.829932 1.773119 0.000000 4.516240 5.003715 2.806320 1.107511 2.190098 2.180826 2.859313 2.795424 4.048358 3.834059 2.801796 4.560965 3.743133 4.538005 5.940607 6.293735 3.096194 2.550580 0.000000 4.389426 5.654408 3.462268 1.109551 2.155920 2.182002 4.109071 2.798593 4.476428 5.260080 4.105141 6.178907 5.238625 6.184865 5.773987 6.200402 2.511693 2.453122 1.776981 0.000000 3.291996 4.736263 3.431433 2.178903 2.799854 1.108631 4.452303 2.185401 3.710657 5.169929 5.191148 6.363015 6.381997 6.905040 4.283721 4.176400 2.571677 3.789680 3.093858 2.535450 0.000000 3.463417 3.942194 2.771222 2.176442 2.826622 1.107718 3.336231 2.180057 3.185995 3.713248 4.236604 4.810284 5.224907 5.480386 4.510564 4.319555 3.145823 3.852768 2.530864 3.093360 1.774662 0.000000 5.821122 6.346645 4.718904 2.827777 4.280432 2.197112 4.839219 1.106351 5.551323 5.256476 5.114700 5.876458 5.751819 6.114324 6.965839 6.743562 4.803407 4.962946 2.602743 3.155635 3.110157 2.545778 0.000000 5.576127 6.397604 5.191424 3.531333 4.779525 2.202285 5.681360 1.105418 5.631575 6.018625 6.285856 6.874915 7.109745 7.387822 6.438777 5.909847 4.933654 5.676638 3.810355 3.817115 2.535733 2.525795 1.786554 0.000000 5.726694 6.877474 5.145281 2.838110 4.272230 2.199957 5.679560 1.106718 5.877098 6.382119 5.943677 7.216467 6.834915 7.432794 6.825348 6.654455 4.455143 4.924708 3.164012 2.616593 2.551891 3.108053 1.786290 1.786986 0.000000 4.041187 2.245388 2.743726 4.580143 4.142279 4.546134 2.181056 5.609270 2.710761 1.090518 3.437368 2.171281 3.913405 3.442713 4.755586 4.919076 4.724897 4.744112 4.403711 5.676943 5.079431 3.606177 5.481642 5.936935 6.556694 0.000000 4.810489 4.761663 2.710207 3.135107 2.616856 4.480082 2.191311 5.444670 4.018247 3.445420 1.093541 3.905956 2.160721 3.432059 6.226694 7.078629 3.613928 2.020889 2.683911 3.606551 5.123514 4.521047 5.233282 6.409649 5.775456 4.354798 0.000000 6.421306 4.569278 4.668608 6.090370 5.894310 6.276153 3.441171 6.987593 5.037769 2.164731 3.908512 1.095866 3.429703 2.178973 7.206953 7.382949 6.728856 6.209120 5.486160 7.121238 7.066280 5.418044 6.482369 7.380062 7.924908 2.484894 5.001810 0.000000 6.921552 6.195236 4.644180 5.096320 4.940738 6.229114 3.447043 6.860422 5.837226 3.918870 2.167994 3.431272 1.095862 2.180088 8.240027 8.956329 5.996141 4.486099 4.239805 5.615735 7.095861 6.064838 6.281489 7.768182 7.296875 5.009183 2.470401 4.343808 0.000000 7.580232 6.151059 5.396179 6.322033 6.224087 6.991260 3.950322 7.553631 6.251305 3.451284 3.446446 2.184734 2.183218 1.095196 8.663937 9.111739 7.248013 6.140736 5.449383 7.126835 7.918318 6.451131 6.861801 8.214247 8.271051 4.346478 4.334760 2.518900 2.520476 0.000000 2.119712 2.391391 3.910247 5.799174 4.666644 5.634264 4.955890 7.098349 2.563000 5.194777 6.151743 6.508448 7.294009 7.460498 1.103768 2.187943 4.151175 5.285375 6.469603 6.503863 5.200117 5.162156 7.671522 7.279839 7.703074 4.595712 6.374821 6.946422 8.219019 8.479393 0.000000 2.048912 3.723325 4.342092 5.542558 4.516914 5.334742 5.677577 6.739856 3.279592 6.238246 6.729392 7.628089 8.035155 8.440882 1.102222 2.197164 3.649539 5.141427 6.441748 5.984874 4.606234 5.189794 7.512093 6.915198 7.124377 5.773785 6.698922 8.205366 8.868344 9.514806 1.809665 0.000000 3.443747 4.101259 5.437153 6.612907 5.963721 5.858343 6.544436 7.024854 4.188758 6.606751 7.855424 7.935000 8.998009 9.045981 2.170954 1.106123 5.313223 6.849379 7.398766 7.254734 5.181998 5.387377 7.773720 6.826347 7.633658 5.794555 8.118424 8.217984 9.980882 10.054899 2.552787 2.537148 0.000000 2.724175 3.996168 4.552302 5.146047 4.774354 4.246135 5.757933 5.338584 3.618587 6.020509 6.982819 7.387971 8.189058 8.378435 2.184783 1.104061 4.112780 5.760608 6.000945 5.710146 3.473599 3.938683 6.170721 5.148695 5.883830 5.361906 7.153195 7.807233 9.120960 9.419535 3.106209 2.553619 1.790761 0.000000 2.801755 2.836063 4.190557 5.476807 4.958760 4.682624 5.101010 5.852771 3.026353 4.990859 6.477029 6.283776 7.514776 7.445247 2.179352 1.102827 4.595868 5.924529 6.091110 6.300477 4.286411 3.979069 6.435968 5.699404 6.633330 4.129786 6.893986 6.530425 8.540343 8.427772 2.508006 3.108437 1.788910 1.797234 0.000000 0.6291201 0.3610140 0.2750811 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= 195 195 195 195 195 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 9045 NPrTT= 45543 LenC2= 8330 LenP2D= 27163. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 8.49D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 194 194 194 194 194 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -710.659485626533 -710.648242732639 0.011242893893 -710.919341409635 -0.271098676996 -710.886502552657 0.032838856978 -711.022422529809 -0.135919977152 -711.049686651513 -0.027264121704 -711.050387103418 -0.000700451904 -711.050504616960 -0.000117513542 -711.050509714463 -0.000005097503 -711.050525104826 -0.000015390363 -711.050524748324 0.000000356502 -711.050525517891 -0.000000769567 -711.050525575202 -0.000000057311 -711.050525596459 -0.000000021256 -711.050525597736 -0.000000001277 -711.050525597859 -0.000000000123 -711.050525597874 -0.000000000015 -711.050525598 17 7.080421348394e+02 -3.916558672808e+03 1.367564098772e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153359. IVT= 138608 IEndB= 138608 NGot= 939524096 MDV= 745310938 LenX= 745310938 LenY= 745271293 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.08801106e-01 -8.02748376e-01 -3.85364846e-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 8 8 7 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 -0.001015581 -0.008961878 -0.010826007 0.002981862 0.049812176 0.042433149 -0.004950567 -0.005147168 0.003505146 0.001560669 -0.001147261 -0.000345453 0.001992803 0.005744643 -0.015902872 -0.002459888 0.001899360 0.001689136 -0.016333576 -0.001384141 -0.007575071 -0.002631967 -0.002060320 0.004211839 0.009244899 -0.039906235 -0.041049962 -0.008340608 0.004880734 0.010683462 -0.002194184 -0.002583258 -0.003723046 0.003394844 0.003790602 0.006857536 0.007818380 -0.003567829 -0.005843358 0.010410755 0.002639605 0.003311207 -0.003889141 -0.000317183 -0.008727939 -0.000867508 0.000189562 0.011352418 0.010369412 -0.000248017 0.006040748 -0.005359625 0.000311094 0.004691444 -0.000322789 0.001082914 -0.000449951 -0.001679600 -0.000544565 -0.001429779 0.000708775 -0.000137833 -0.000999780 0.000992963 -0.001328256 -0.000369133 0.005665629 0.000501163 0.003371848 -0.005089914 -0.001680796 0.004085336 0.000606160 -0.004814464 -0.005278827 0.002351273 -0.001479511 -0.003280412 0.001371910 -0.001043239 -0.001587857 0.000407079 0.001702820 0.003280856 0.003060973 -0.001448311 -0.002629577 0.005627720 0.001012396 0.001376171 -0.002642039 -0.000080486 0.001106661 -0.004614897 0.004601764 0.004602534 -0.005967861 0.002329192 0.000437395 -0.001219748 -0.004668087 -0.002811908 0.001013388 0.002050816 -0.000205955 0.049812176 0.009722287 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -711.060426452366 -711.060435583969 -0.000009131603 -711.060435536439 0.000000047529 -711.060435623154 -0.000000086714 -711.060435632737 -0.000000009584 -711.060435634861 -0.000000002124 -711.060435634988 -0.000000000126 -711.060435635013 -0.000000000025 -711.060435635 8 7.074235234671e+02 -3.885279950784e+03 1.352336019072e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153359. IVT= 138608 IEndB= 138608 NGot= 939524096 MDV= 745310938 LenX= 745310938 LenY= 745271293 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= 19701 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 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 -18.795759 -18.741448 -14.045382 -10.041138 -9.952543 -9.950540 -9.932040 -9.906009 -9.905687 -9.902977 -9.901234 -9.898370 -9.895115 -9.890333 -9.889420 -9.880406 -1.002597 -0.919817 -0.870155 -0.769606 -0.718445 -0.698838 -0.675418 -0.672232 -0.654394 -0.595676 -0.581214 -0.554195 -0.540048 -0.521613 -0.501399 -0.473962 -0.457624 -0.431536 -0.423197 -0.413283 -0.406271 -0.398880 -0.390998 -0.381785 -0.381259 -0.370148 -0.367591 -0.355853 -0.342348 -0.338079 -0.330197 -0.325393 -0.317879 -0.313232 -0.302325 -0.299755 -0.292297 -0.285302 -0.277980 -0.254176 -0.243909 -0.227266 -0.217540 -0.190656 -0.041481 -0.034561 0.004124 0.051378 0.075983 0.087674 0.094607 0.096759 0.103280 0.105717 0.117801 0.124749 0.131366 0.133548 0.136233 0.139174 0.143757 0.153899 0.156780 0.166916 0.170125 0.174842 0.178904 0.181197 0.189346 0.196757 0.202626 0.205711 0.210508 0.218246 0.227376 0.231809 0.242843 0.245401 0.258901 0.263315 0.267253 0.276790 0.278661 0.285810 0.288330 0.295677 0.302844 0.309172 0.315181 0.324300 0.333958 0.341442 0.344582 0.350218 0.365422 0.374162 0.374922 0.376314 0.388006 0.394058 0.398122 0.413111 0.419743 0.424794 0.429273 0.439015 0.447018 0.453529 0.463000 0.473013 0.492037 0.505804 0.524552 0.531584 0.544309 0.584603 0.609530 0.618331 0.623761 0.644824 0.653877 0.666802 0.700894 0.713783 0.745725 0.767127 0.797396 0.811991 0.848172 0.858005 0.867792 0.905383 0.907076 0.918227 0.920657 0.933188 0.942660 0.953090 0.984536 1.003863 1.010547 1.027645 1.044728 1.051004 1.064145 1.074636 1.083411 1.093400 1.097986 1.107162 1.137055 1.156078 1.158934 1.190977 1.206000 1.229631 1.253623 1.265803 1.304643 1.344012 1.350044 1.414473 1.502039 1.556888 1.703415 1.760595 22.300601 22.402124 22.492781 22.499798 22.557193 22.563232 22.596635 22.617138 22.638159 22.650181 22.668986 22.684509 22.776662 31.540505 41.528311 41.566698 29.116147 29.117204 22.046079 15.958914 15.959859 15.957231 15.957915 15.955258 15.955081 15.955786 15.956093 15.954432 15.957810 15.956844 15.958810 15.957652 2.401826 2.755159 1.994080 1.527781 1.404939 1.554419 1.568010 1.630194 1.535482 1.636987 1.459216 1.535328 1.511909 1.337206 1.413422 1.539475 1.195875 1.336386 1.342720 1.289107 1.175233 1.397371 1.269696 1.264656 1.664967 1.353104 1.215766 1.310256 1.274022 1.197835 1.342879 1.159507 1.226955 1.346365 1.349249 1.359905 1.526688 1.225809 1.341639 1.540014 2.222176 1.601367 1.984330 1.671339 1.679118 1.391452 2.206569 2.242396 1.362700 1.237364 1.265086 1.487106 1.044184 1.274474 1.416473 1.340196 1.301549 1.225118 0.989948 1.637892 1.337778 1.351041 1.281320 1.038324 1.171869 1.142424 1.367157 1.326892 1.176299 1.340240 1.472393 1.171470 1.276343 1.342961 1.476200 1.259556 1.297645 1.466701 1.201203 1.654191 1.325496 1.429721 1.270742 1.500907 1.549054 1.554603 1.589946 1.838566 1.518640 1.695298 1.809648 1.778706 1.423034 1.762596 1.710927 1.611651 1.534338 1.610903 1.917459 1.519384 1.840590 2.091577 2.252654 1.994131 2.007032 2.140329 2.130918 2.233124 2.221061 2.351267 2.084380 2.389517 1.691836 1.915450 2.435176 2.180354 1.902831 2.096528 3.237028 1.995668 2.220645 1.987744 2.111705 2.986012 2.429214 2.644290 2.460891 2.743292 2.830329 2.848512 2.812190 2.811396 2.827231 2.764854 3.026423 2.848212 2.957346 2.922112 2.885402 3.004569 2.940963 2.949550 2.914432 2.818888 2.683535 2.807183 2.569715 2.607132 2.591912 2.668701 2.595046 2.608824 2.678191 2.721297 2.629581 2.664651 2.936607 2.875318 2.788697 2.954100 2.851902 2.938013 2.922742 3.944350 5.091863 5.331404 57.406441 57.396255 57.408425 57.412999 57.407828 57.406705 57.405026 57.381054 57.391671 57.389854 57.373496 57.396276 57.381319 80.071208 105.847838 105.841471 7.074235234671D+02 PT3566.400S Thu Jan 4 19:10:06 2018 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 O O N 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 H H H H -0.311480 -0.252049 -0.250480 -0.345082 -0.422948 -0.319407 0.441371 -0.710974 0.267863 -0.349361 -0.363787 -0.235889 -0.241610 -0.255982 -0.249768 -0.693561 0.255706 0.202257 0.222911 0.196907 0.197113 0.207878 0.216222 0.217625 0.209549 0.293678 0.226268 0.229093 0.227317 0.231399 0.231747 0.215191 0.221447 0.230848 0.259988 0.00000 -9.95054 -9.93204 -9.90601 -9.90569 -9.90298 -9.90123 -9.89837 -9.89511 -9.89033 -9.88942 -9.88041 -1.00260 -0.91982 -0.87015 -0.76961 -0.71845 -0.69884 -0.67542 -0.67223 -0.65439 -0.59568 -0.58121 -0.55420 -0.54005 -0.52161 -0.50140 -0.47396 -0.45762 -0.43154 -0.42320 -0.41328 -0.40627 -0.39888 -0.39100 -0.38179 -0.38126 -0.37015 -0.36759 -0.35585 -0.34235 -0.33808 -0.33020 -0.32539 -0.31788 -0.31323 -0.30232 -0.29976 -0.29230 -0.28530 -0.27798 -0.25418 -0.24391 -0.22727 -0.21754 -0.19066 -0.04148 -0.03456 0.00412 0.05138 0.07598 0.08767 0.09461 0.09676 0.10328 0.10572 0.11780 0.12475 0.13137 0.13355 0.13623 0.13917 0.14376 0.15390 0.15678 0.16692 0.17013 0.17484 0.17890 0.18120 0.18935 0.19676 0.20263 0.20571 0.21051 0.21825 0.22738 0.23181 0.24284 0.24540 0.25890 0.26332 0.26725 0.27679 0.27866 0.28581 0.28833 0.29568 0.30284 0.30917 0.31518 0.32430 0.33396 0.34144 0.34458 0.35022 0.36542 0.37416 0.37492 0.37631 0.38801 0.39406 0.39812 0.41311 0.41974 0.42479 0.42927 0.43902 0.44702 0.45353 0.46300 0.47301 0.49204 0.50580 0.52455 0.53158 0.54431 0.58460 0.60953 0.61833 0.62376 0.64482 0.65388 0.66680 0.70089 0.71378 0.74572 0.76713 0.79740 0.81199 0.84817 0.85801 0.86779 0.90538 0.90708 0.91823 0.92066 0.93319 0.94266 0.95309 0.98454 1.00386 1.01055 1.02765 1.04473 1.05100 1.06415 1.07464 1.08341 1.09340 1.09799 1.10716 1.13705 1.15608 1.15893 1.19098 1.20600 1.22963 1.25362 1.26580 1.30464 1.34401 1.35004 1.41447 1.50204 1.55689 1.70342 1.76059 22.30060 22.40212 22.49278 22.49980 22.55719 22.56323 22.59663 22.61714 22.63816 22.65018 22.66899 22.68451 22.77666 31.54050 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H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|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 1.13237 0.85933 0.94553 0.90170 0.96650 1.21306 1.24165 0.18226 0.42837 0.45224 1.13251 0.85919 0.97071 0.86033 1.28677 1.04086 1.05998 0.43911 0.28917 0.34708 1.15915 0.83108 0.81227 0.75110 0.95105 1.03244 1.10342 0.09888 0.21456 0.30252 1.17430 0.81423 0.72562 0.61318 0.91031 0.86182 0.88525 0.17473 0.08148 0.10857 1.17431 0.81419 0.73052 0.67509 0.98011 0.79875 0.85624 0.21139 0.06603 0.12492 1.17429 0.81431 0.72480 0.60290 0.89613 0.87855 0.88047 0.15754 0.08115 0.11530 1.17440 0.81408 0.76322 0.32749 0.81369 0.84105 0.90970 -0.11401 0.15144 -0.11903 1.17426 0.81436 0.72410 0.69170 0.91558 0.87450 0.91052 0.22775 0.15002 0.21287 1.17449 0.81430 0.79617 0.15326 0.81978 0.83678 0.81348 0.07481 0.11473 0.11963 1.17437 0.81406 0.75409 0.54237 0.94570 0.79516 0.87918 0.09622 0.20874 0.13495 1.17434 0.81408 0.74986 0.52922 0.91216 0.81676 0.89896 0.02769 0.24843 0.18577 1.17442 0.81413 0.75565 0.53037 0.91302 0.78395 0.90655 -0.03471 0.23355 0.14789 1.17441 0.81413 0.75437 0.52965 0.92359 0.78522 0.89668 0.08199 0.20636 0.06705 1.17440 0.81418 0.75400 0.53224 0.93473 0.78722 0.88584 0.12865 0.20582 0.03587 1.17445 0.81420 0.75139 0.60079 0.75802 0.89725 0.91527 0.07687 0.14443 0.11641 1.17423 0.81440 0.72821 0.67239 0.92005 0.91931 0.87759 0.21157 0.20458 0.14128 0.50941 0.22339 0.51699 0.27314 0.51301 0.26337 0.51216 0.29180 0.51368 0.29102 0.51364 0.27568 0.51050 0.27631 0.51116 0.27219 0.51080 0.28388 0.51012 0.20802 0.51800 0.25146 0.51599 0.25860 0.51641 0.25918 0.51585 0.25553 0.50974 0.25130 0.51648 0.26527 0.50718 0.27770 0.50885 0.26967 0.50817 0.24154 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 O O N 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 H H H H -0.323030 -0.285701 -0.256455 -0.349499 -0.431559 -0.325438 0.437968 -0.695646 0.282563 -0.344843 -0.357274 -0.224819 -0.233447 -0.252959 -0.249073 -0.663612 0.267198 0.209867 0.223625 0.196045 0.195300 0.210681 0.213190 0.216653 0.205319 0.281859 0.230545 0.225408 0.224409 0.228625 0.238961 0.218250 0.215117 0.221481 0.250291 0.00000 -3.56537195e-01 -8.37761819e-01 -3.96149599e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9062 -2.1294 -1.0069 2.5238 -82.4756 -102.4019 -92.3044 -1.2003 0.0336 2.5192 9.9184 -10.0080 0.0896 -1.2003 0.0336 2.5192 10.2692 11.6388 4.1954 -1.0672 30.5196 3.3045 16.7738 9.5897 -3.0538 11.1336 -2990.8244 -1884.6331 -609.7995 -102.2967 12.0312 -50.9358 -49.6313 11.1885 -28.8863 -862.5970 -643.3506 -400.5043 9.2861 24.0490 -2.1085 0 -711.0604356 8.773E-9 6.976E-6 7.3740805,-7.4406745,0.066594,-0.8924098,0.0249665,1.8729718 C01 [X(C13H19N1O2)] -0.3565372 -0.8377618 -0.3961496 @ -0.000006183 -0.000002762 -0.000005664 -0.000005493 0.000005613 -0.000005120 0.000008653 -0.000011237 -0.000003655 0.000000941 -0.000007215 0.000003953 0.000014435 0.000000576 0.000014530 -0.000006386 -0.000001691 -0.000001870 -0.000002348 0.000000789 -0.000004141 0.000007022 0.000009556 0.000013397 0.000002849 -0.000003746 -0.000011417 0.000012184 -0.000002809 0.000008901 -0.000007846 -0.000003103 0.000009793 -0.000009841 0.000001576 -0.000009069 -0.000001559 0.000004098 0.000001988 0.000004967 0.000003895 -0.000006225 -0.000018684 0.000002937 -0.000000311 0.000008747 -0.000002330 -0.000011497 0.000002541 -0.000008239 0.000000679 -0.000012128 -0.000016155 -0.000004261 0.000000974 0.000008870 0.000002847 -0.000000347 -0.000008050 0.000006063 -0.000000299 0.000001718 0.000010270 0.000003182 0.000006171 0.000010902 -0.000000535 0.000003156 0.000014661 -0.000002485 0.000004668 0.000011121 0.000003335 0.000000310 0.000007734 0.000007672 0.000012032 -0.000007154 0.000003891 -0.000011933 -0.000002454 -0.000001030 0.000006083 -0.000005547 0.000000394 -0.000004357 -0.000001516 -0.000000834 0.000005692 -0.000005439 -0.000002640 -0.000004004 -0.000012675 -0.000004508 -0.000002205 -0.000007204 0.000002855 0.000007258 -0.000010714 -0.000001500 0.000001015 -0.000000032 0.000000004 0.000003822 -0.000000875 202.1445999999999 AuxInfo=1/0/N:8,16,6,15,4,14,12,13,10,11,5,7,9,3,2,1/E:(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.1/rA:35OO1NCCCC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s3;s6;s1s2s3;s7;s7;s10;s11;s12s13;s1;s15;s5;s5;s4;s4;s6;s6;s8;s8;s8;s10;s11;s12;s13;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000230136 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C13H19NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.1445999999999 0 1 AuxInfo=1/0/N:8,16,6,15,4,14,12,13,10,11,5,7,9,3,2,1/E:(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.1/rA:35OO1NCCCC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s3;s6;s1s2s3;s7;s7;s10;s11;s12s13;s1;s15;s5;s5;s4;s4;s6;s6;s8;s8;s8;s10;s11;s12;s13;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1948.inp" -scrdir="/scratch/" chk=000230136-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 000230136 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 16 16 14 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 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 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 2 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 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| 0.000487 0.000082 0.082649 0.029223 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.890726e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1114.4599646091 198 460 198 60 60 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 35 35 35 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 0 202.1445999999999 AuxInfo=1/0/N:8,16,6,15,4,14,12,13,10,11,5,7,9,3,2,1/E:(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.1/rA:35OO1NCCCC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s3;s6;s1s2s3;s7;s7;s10;s11;s12s13;s1;s15;s5;s5;s4;s4;s6;s6;s8;s8;s8;s10;s11;s12;s13;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.339117 0.000000 2.317429 2.373972 0.000000 3.738872 4.695654 2.536620 0.000000 2.670049 3.707390 1.495007 1.545932 0.000000 3.702537 4.678467 3.108601 1.545072 2.584933 0.000000 3.682553 2.899524 1.446330 3.140055 2.527465 3.819353 0.000000 5.219530 6.088165 4.535747 2.566561 3.956208 1.543456 4.983572 0.000000 1.411625 1.259718 1.396416 3.588038 2.512699 3.706959 2.472883 5.202671 0.000000 4.348126 2.837119 2.507028 4.204548 3.795141 4.494487 1.422186 5.512948 2.980882 0.000000 4.759496 4.229314 2.477439 3.375845 2.927085 4.455249 1.421643 5.420173 3.710081 2.445753 0.000000 5.747157 4.126371 3.790791 5.181584 4.936508 5.558112 2.455470 6.352216 4.371312 1.410684 2.812703 0.000000 6.065677 5.181643 3.775641 4.541400 4.312204 5.528533 2.461397 6.273505 4.898627 2.823086 1.411148 2.432737 0.000000 6.493491 5.153441 4.301012 5.337187 5.161243 6.019746 2.855129 6.707226 5.178509 2.458917 2.452533 1.413441 1.412209 0.000000 1.491070 2.729095 3.678500 5.148864 4.159359 4.857347 4.917163 6.288297 2.449579 5.309541 6.096585 6.695408 7.334635 7.605032 0.000000 2.490976 3.302545 4.392528 5.522179 4.905527 4.796696 5.524517 6.022545 3.214066 5.663625 6.822235 7.022766 7.983966 8.083858 1.531277 0.000000 2.088813 3.793154 2.098689 2.178809 1.098242 2.809113 3.414591 4.239575 2.535549 4.577625 3.961180 5.828011 5.363024 6.170138 3.491889 4.313457 0.000000 3.436957 4.341724 2.131295 2.192907 1.106086 3.535686 2.797075 4.753485 3.227477 4.203659 2.697518 5.170585 4.053147 5.127382 4.895667 5.829932 1.773119 0.000000 4.516241 5.003715 2.806320 1.107511 2.190098 2.180826 2.859313 2.795424 4.048358 3.834059 2.801797 4.560965 3.743133 4.538005 5.940606 6.293735 3.096194 2.550580 0.000000 4.389427 5.654408 3.462269 1.109551 2.155920 2.182002 4.109071 2.798593 4.476429 5.260081 4.105141 6.178908 5.238626 6.184865 5.773987 6.200402 2.511693 2.453122 1.776982 0.000000 3.291996 4.736263 3.431433 2.178903 2.799854 1.108631 4.452303 2.185401 3.710658 5.169929 5.191149 6.363016 6.381998 6.905041 4.283721 4.176400 2.571677 3.789680 3.093858 2.535450 0.000000 3.463417 3.942194 2.771222 2.176441 2.826622 1.107717 3.336231 2.180056 3.185995 3.713249 4.236605 4.810285 5.224907 5.480387 4.510564 4.319555 3.145823 3.852767 2.530863 3.093360 1.774662 0.000000 5.821121 6.346645 4.718904 2.827776 4.280431 2.197112 4.839219 1.106351 5.551322 5.256476 5.114700 5.876458 5.751818 6.114324 6.965838 6.743562 4.803406 4.962945 2.602742 3.155634 3.110156 2.545778 0.000000 5.576128 6.397605 5.191425 3.531333 4.779525 2.202286 5.681360 1.105418 5.631575 6.018626 6.285857 6.874915 7.109745 7.387823 6.438777 5.909847 4.933654 5.676638 3.810355 3.817115 2.535734 2.525795 1.786554 0.000000 5.726695 6.877474 5.145282 2.838110 4.272231 2.199958 5.679560 1.106718 5.877098 6.382119 5.943678 7.216468 6.834916 7.432795 6.825348 6.654455 4.455144 4.924708 3.164012 2.616593 2.551891 3.108053 1.786290 1.786986 0.000000 4.041186 2.245388 2.743726 4.580143 4.142278 4.546134 2.181056 5.609270 2.710760 1.090518 3.437369 2.171281 3.913405 3.442713 4.755585 4.919076 4.724896 4.744112 4.403711 5.676943 5.079432 3.606177 5.481642 5.936935 6.556694 0.000000 4.810489 4.761663 2.710207 3.135107 2.616857 4.480082 2.191310 5.444670 4.018247 3.445420 1.093540 3.905956 2.160721 3.432059 6.226694 7.078629 3.613928 2.020890 2.683911 3.606552 5.123514 4.521047 5.233282 6.409650 5.775457 4.354798 0.000000 6.421306 4.569278 4.668608 6.090370 5.894310 6.276153 3.441171 6.987594 5.037769 2.164731 3.908513 1.095866 3.429704 2.178974 7.206953 7.382948 6.728856 6.209120 5.486161 7.121239 7.066280 5.418044 6.482369 7.380062 7.924908 2.484894 5.001810 0.000000 6.921552 6.195236 4.644181 5.096320 4.940738 6.229114 3.447042 6.860422 5.837225 3.918869 2.167994 3.431272 1.095861 2.180088 8.240027 8.956329 5.996141 4.486100 4.239805 5.615736 7.095862 6.064838 6.281488 7.768182 7.296876 5.009182 2.470401 4.343808 0.000000 7.580232 6.151059 5.396179 6.322033 6.224087 6.991260 3.950322 7.553632 6.251304 3.451283 3.446446 2.184734 2.183218 1.095195 8.663936 9.111739 7.248013 6.140736 5.449383 7.126836 7.918318 6.451132 6.861801 8.214247 8.271052 4.346478 4.334760 2.518901 2.520475 0.000000 2.119712 2.391390 3.910247 5.799174 4.666644 5.634263 4.955890 7.098349 2.563000 5.194777 6.151743 6.508448 7.294009 7.460498 1.103768 2.187943 4.151174 5.285375 6.469603 6.503864 5.200118 5.162156 7.671522 7.279840 7.703074 4.595712 6.374821 6.946421 8.219019 8.479392 0.000000 2.048912 3.723325 4.342091 5.542558 4.516914 5.334741 5.677577 6.739856 3.279593 6.238246 6.729392 7.628089 8.035156 8.440883 1.102223 2.197164 3.649539 5.141427 6.441748 5.984874 4.606234 5.189794 7.512092 6.915198 7.124377 5.773785 6.698922 8.205366 8.868344 9.514806 1.809665 0.000000 3.443747 4.101259 5.437153 6.612907 5.963721 5.858342 6.544436 7.024854 4.188758 6.606751 7.855424 7.935000 8.998010 9.045981 2.170954 1.106123 5.313222 6.849378 7.398765 7.254734 5.181998 5.387377 7.773719 6.826348 7.633659 5.794555 8.118424 8.217984 9.980882 10.054898 2.552786 2.537148 0.000000 2.724174 3.996167 4.552302 5.146047 4.774353 4.246135 5.757934 5.338584 3.618586 6.020509 6.982820 7.387971 8.189058 8.378435 2.184783 1.104060 4.112779 5.760607 6.000945 5.710147 3.473599 3.938682 6.170721 5.148696 5.883830 5.361905 7.153195 7.807233 9.120960 9.419534 3.106210 2.553619 1.790761 0.000000 2.801755 2.836063 4.190557 5.476808 4.958760 4.682624 5.101011 5.852771 3.026353 4.990860 6.477030 6.283776 7.514777 7.445247 2.179352 1.102826 4.595868 5.924529 6.091110 6.300477 4.286412 3.979069 6.435968 5.699404 6.633331 4.129787 6.893986 6.530424 8.540344 8.427773 2.508006 3.108437 1.788910 1.797233 0.000000 C13H19NO2 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 0 202.1445999999999 AuxInfo=1/0/N:8,16,6,15,4,14,12,13,10,11,5,7,9,3,2,1/E:(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.1/rA:35OO1NCCCC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s3;s6;s1s2s3;s7;s7;s10;s11;s12s13;s1;s15;s5;s5;s4;s4;s6;s6;s8;s8;s8;s10;s11;s12;s13;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6291201 0.3610139 0.2750811 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= 9045 NPrTT= 45543 LenC2= 8330 LenP2D= 27163. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 8.49D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 193 194 194 194 194 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -710.675650269839 -710.601533124146 0.074117145693 -710.904102429808 -0.302569305662 -710.878906085967 0.025196343841 -711.007134311988 -0.128228226020 -711.059540280653 -0.052405968666 -711.060090855285 -0.000550574631 -711.060303543209 -0.000212687924 -711.060308050835 -0.000004507626 -711.060413997343 -0.000105946508 -711.060413616134 0.000000381209 -711.060414444511 -0.000000828378 -711.060414498458 -0.000000053947 -711.060414540573 -0.000000042114 -711.060414543026 -0.000000002453 -711.060414543114 -0.000000000088 -711.060414543129 -0.000000000015 -711.060414543133 -0.000000000003 -711.060414543 18 7.074236012264e+02 -3.885279878326e+03 1.352335897947e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153691. IVT= 138940 IEndB= 138940 NGot= 939524096 MDV= 745310606 LenX= 745310606 LenY= 745270961 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= 19701 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198024991. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 8.28D-15 1.00D-09 XBig12= 3.29D+02 1.23D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 8.28D-15 1.00D-09 XBig12= 6.87D+01 2.63D+00. 105 vectors produced by pass 2 Test12= 8.28D-15 1.00D-09 XBig12= 3.02D-01 6.06D-02. 105 vectors produced by pass 3 Test12= 8.28D-15 1.00D-09 XBig12= 6.10D-05 7.48D-04. 54 vectors produced by pass 4 Test12= 8.28D-15 1.00D-09 XBig12= 6.48D-09 7.76D-06. 5 vectors produced by pass 5 Test12= 8.28D-15 1.00D-09 XBig12= 5.48D-13 6.85D-08. 3 vectors produced by pass 6 Test12= 8.28D-15 1.00D-09 XBig12= 3.22D-16 1.54D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 482 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.556 -2.138 130.646 -3.202 -19.891 128.055 339.248 -8.331 215.942 -9.272 -69.509 240.142 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2315S Thu Jan 4 19:20:07 2018 -18.79575 -18.74146 -14.04539 -10.04114 -9.95255 -9.95055 -9.93203 -9.90602 -9.90569 -9.90298 -9.90123 -9.89838 -9.89511 -9.89034 -9.88941 -9.88040 -1.00260 -0.91982 -0.87016 -0.76961 -0.71844 -0.69884 -0.67542 -0.67223 -0.65439 -0.59568 -0.58122 -0.55420 -0.54005 -0.52162 -0.50140 -0.47396 -0.45762 -0.43154 -0.42320 -0.41328 -0.40627 -0.39888 -0.39100 -0.38178 -0.38126 -0.37015 -0.36759 -0.35586 -0.34235 -0.33808 -0.33020 -0.32540 -0.31788 -0.31323 -0.30233 -0.29976 -0.29230 -0.28530 -0.27798 -0.25418 -0.24391 -0.22727 -0.21754 -0.19066 -0.04148 -0.03456 0.00412 0.05138 0.07598 0.08770 0.09461 0.09676 0.10328 0.10571 0.11781 0.12475 0.13137 0.13356 0.13626 0.13917 0.14376 0.15390 0.15679 0.16693 0.17012 0.17484 0.17890 0.18120 0.18935 0.19675 0.20262 0.20571 0.21052 0.21824 0.22738 0.23180 0.24285 0.24543 0.25890 0.26330 0.26725 0.27679 0.27861 0.28581 0.28833 0.29566 0.30286 0.30917 0.31517 0.32429 0.33396 0.34144 0.34458 0.35022 0.36541 0.37418 0.37491 0.37630 0.38798 0.39404 0.39814 0.41311 0.41974 0.42478 0.42929 0.43902 0.44701 0.45352 0.46300 0.47302 0.49205 0.50581 0.52452 0.53157 0.54429 0.58462 0.60954 0.61830 0.62377 0.64486 0.65391 0.66683 0.70089 0.71380 0.74575 0.76718 0.79737 0.81200 0.84814 0.85800 0.86781 0.90538 0.90708 0.91821 0.92067 0.93316 0.94267 0.95309 0.98454 1.00386 1.01055 1.02765 1.04475 1.05100 1.06416 1.07464 1.08340 1.09340 1.09798 1.10715 1.13703 1.15607 1.15893 1.19097 1.20599 1.22964 1.25362 1.26576 1.30463 1.34399 1.35004 1.41448 1.50203 1.55691 1.70339 1.76061 22.30060 22.40212 22.49278 22.49981 22.55719 22.56323 22.59664 22.61714 22.63816 22.65019 22.66900 22.68450 22.77666 31.54050 41.52832 41.56669 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 O O N 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 H H H H -0.323046 -0.285701 -0.256648 -0.349704 -0.431106 -0.325459 0.437803 -0.695515 0.282694 -0.344939 -0.357099 -0.224794 -0.233479 -0.252955 -0.249081 -0.663622 0.267051 0.209789 0.223674 0.196091 0.195282 0.210675 0.213158 0.216630 0.205291 0.281899 0.230553 0.225406 0.224416 0.228632 0.238962 0.218252 0.215128 0.221476 0.250288 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 O O N C C C C C C C C C C C C C -0.323046 -0.285701 -0.256648 0.070061 0.045734 0.080497 0.437803 -0.060436 0.282694 -0.063040 -0.126547 0.000612 -0.009064 -0.024323 0.208133 0.023270 0.00000 3.76069859e-01 8.62579330e-01 -3.16690786e-01 2.04555821e+02 -2.13815049e+00 1.30646406e+02 -3.20209974e+00 -1.98912440e+01 1.28055439e+02 -9.1159 -4.1546 -0.0007 -0.0005 0.0003 9.8554 21.4593 34.8900 36.7292 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 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 21.2659 34.8573 36.5408 45.9547 61.9171 78.9282 93.9382 119.3002 167.3636 198.5196 219.0103 233.4969 246.9124 296.5748 303.7976 351.0598 373.6694 403.9495 408.4767 437.9077 492.3485 512.2760 567.1972 614.9729 635.2729 690.9225 691.6074 717.9576 744.4129 762.9269 793.4206 813.2290 819.6782 831.1361 869.7053 902.3528 918.1638 955.1025 965.2743 985.3743 987.8501 992.4030 1025.7945 1036.3654 1054.0330 1084.5606 1094.3909 1108.0565 1116.4559 1126.4055 1153.5580 1174.5096 1197.4269 1214.0368 1218.9047 1244.0442 1281.3202 1285.4771 1302.5279 1326.5896 1333.8434 1358.3636 1365.2120 1369.7463 1383.0035 1388.2920 1390.5335 1443.0484 1455.3005 1461.0043 1461.6730 1472.1271 1478.2247 1483.5758 1485.6865 1487.2421 1499.3586 1589.0838 1608.3418 1629.2859 2970.2067 2972.8033 2977.8764 2990.4115 3010.9735 3015.1610 3030.1098 3040.2419 3069.6921 3072.8200 3084.8664 3091.0699 3116.5711 3122.5963 3127.1081 3137.4253 3156.8182 3168.9341 3201.0878 3.7002 2.9774 3.5120 3.8083 1.6296 4.6359 5.2279 3.2170 2.2654 3.0364 1.4207 1.2193 2.3814 5.6104 2.7148 4.1063 4.0688 2.8918 3.0842 2.9224 2.7765 3.9853 3.5015 6.1819 4.1448 2.8765 3.4955 2.6431 1.3392 1.8048 1.9073 1.6311 2.0397 1.3342 1.4620 1.4550 2.2646 1.4994 1.3899 2.2049 2.0617 2.4350 3.3045 2.4277 2.7621 2.1240 2.1207 2.3676 2.1920 1.9020 1.6874 1.0515 1.2978 2.6850 1.5107 1.4387 1.1122 1.1963 1.3100 1.3964 1.4911 1.4954 1.3018 1.8142 5.9140 1.2406 1.2200 2.2950 1.1081 1.0747 1.0610 1.0663 1.0425 1.0514 1.0724 2.1321 1.1123 6.1073 6.2097 9.1939 1.0526 1.0431 1.0608 1.0360 1.0726 1.0957 1.0590 1.1025 1.1010 1.0993 1.0980 1.1028 1.1062 1.0922 1.0849 1.0900 1.0943 1.0981 1.0943 0.0010 0.0021 0.0028 0.0047 0.0037 0.0170 0.0272 0.0270 0.0374 0.0705 0.0401 0.0392 0.0855 0.2907 0.1476 0.2982 0.3347 0.2780 0.3032 0.3302 0.3965 0.6162 0.6637 1.3775 0.9855 0.8090 0.9851 0.8027 0.4372 0.6189 0.7074 0.6356 0.8074 0.5430 0.6516 0.6980 1.1248 0.8059 0.7630 1.2614 1.1854 1.4130 2.0487 1.5363 1.8080 1.4720 1.4965 1.7127 1.6098 1.4219 1.3229 0.8546 1.0963 2.3316 1.3224 1.3119 1.0758 1.1648 1.3095 1.4479 1.5630 1.6256 1.4296 2.0055 6.6646 1.4088 1.3899 2.8158 1.3827 1.3516 1.3355 1.3615 1.3422 1.3635 1.3947 2.7786 1.4733 9.0864 9.4641 14.3795 5.4715 5.4312 5.5425 5.4583 5.7294 5.8687 5.7286 6.0038 6.1124 6.1159 6.1562 6.2080 6.3303 6.2746 6.2506 6.3217 6.4253 6.4969 6.6064 0.1393 0.0598 0.7307 0.8749 0.0300 3.8807 0.1643 1.1006 0.6602 0.1992 2.0862 0.0419 0.1402 3.8187 7.7078 14.0592 1.4567 2.6312 0.4405 4.5131 10.4950 3.9556 10.3166 1.0776 1.4430 50.5746 5.2533 29.5604 11.6853 64.8649 6.5538 1.6312 0.2322 0.0082 1.1165 4.9899 4.4321 41.2795 3.1354 0.2795 0.2015 0.7798 126.4110 44.1059 30.5810 65.6664 49.8452 49.4697 93.2511 63.4216 28.0170 0.5025 9.7730 95.6268 112.1973 24.7804 5.5326 25.7170 32.0185 32.4701 130.6485 1.0228 27.4812 91.7080 7.5700 25.5667 7.8340 10.7606 30.9836 10.0458 7.3549 11.9484 12.9364 23.2864 8.7310 103.6787 15.8789 5.9821 99.4571 237.1039 8.6703 34.2139 53.5276 21.4494 48.4726 6.7951 40.3198 26.6075 78.5689 46.7870 40.6660 4.9453 33.5134 7.0630 0.9629 15.9177 38.1733 15.0441 1.3968 8 8 7 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 -0.03 0.04 0.02 0.01 0.02 0.03 -0.05 -0.02 0.00 0.03 -0.01 0.01 -0.05 -0.02 -0.01 0.15 -0.03 -0.06 -0.04 -0.03 0.00 0.26 -0.01 -0.05 -0.02 0.02 0.02 -0.05 -0.15 -0.07 -0.05 0.07 0.06 -0.05 -0.16 -0.08 -0.05 0.05 0.05 -0.05 -0.07 -0.02 -0.01 0.09 0.06 -0.03 0.16 0.05 -0.07 -0.05 -0.07 -0.11 0.00 0.02 0.06 0.01 0.10 -0.01 -0.02 0.00 0.12 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