Gaussian 09 GINC-KIMIK2131 CBGUSER 000045407 EM64L-G09RevD.01 10-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 166.11249999999995 0 1 AuxInfo=1/0/N:9,10,13,6,7,12,5,8,4,11,3,2,1/E:(1,2)(4,5)/CRV:10.3,12.1/rA:34OO1NCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s5;s6;s7;s1s2s8;s1;s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19012.inp" -scrdir="/scratch/" chk=000045407.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000045407 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 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 11 12 11 4 6 7 5 14 15 8 16 17 9 18 19 10 20 21 11 22 23 24 25 26 27 28 29 13 30 31 32 33 34 1.3662 1.4313 1.2233 1.4582 1.4639 1.4639 1.5272 1.098 1.095 1.5283 1.0974 1.0942 1.5194 1.0948 1.0972 1.5193 1.0928 1.0971 1.5117 1.096 1.0959 1.0944 1.0954 1.0961 1.0944 1.0955 1.0961 1.5139 1.0958 1.0957 1.0935 1.0949 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 4 4 6 3 3 3 5 5 14 4 4 4 8 8 16 3 3 3 9 9 18 3 3 3 10 10 20 5 5 5 11 11 22 6 6 6 24 24 25 7 7 7 27 27 28 1 1 2 1 1 1 13 13 30 12 12 12 32 32 33 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 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 12 6 7 7 5 14 15 14 15 15 8 16 17 16 17 17 9 18 19 18 19 19 10 20 21 20 21 21 11 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 2 8 8 13 30 31 30 31 31 32 33 34 33 34 34 115.4942 110.6106 110.6198 110.2899 110.3237 111.3741 111.1836 109.8947 106.2499 107.6541 111.1985 110.5739 112.0786 109.9097 105.3987 107.4955 111.1851 110.6161 111.9365 105.6567 109.5733 107.6232 111.1805 111.5048 112.1921 103.6574 110.0243 107.9046 112.0267 109.8372 109.6539 108.0515 108.1582 109.0464 112.5239 111.8461 109.47 109.1 106.4062 107.2164 112.4701 111.8093 109.603 108.9891 106.4257 107.2742 125.9003 108.8607 125.239 109.009 109.4693 109.462 109.7439 109.7411 109.4013 110.9563 110.6044 110.5997 108.8507 108.8396 106.8764 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 11 11 11 6 6 6 7 7 7 4 4 4 7 7 7 4 4 4 6 6 6 3 3 3 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 5 5 22 22 23 23 1 1 1 30 30 30 31 31 31 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 11 11 12 12 12 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 2 8 13 30 31 5 14 15 5 14 15 9 18 19 9 18 19 10 20 21 10 20 21 8 16 17 8 16 17 8 16 17 11 22 23 11 22 23 11 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 1 2 1 2 1 2 32 33 34 32 33 34 32 33 34 -0.008 -179.9986 179.9981 -59.9517 59.9558 -179.9994 57.6809 -62.3817 57.4971 -64.8226 175.1147 57.3047 174.3722 -65.6127 -179.9994 -62.9319 57.0832 -177.3104 -62.17 59.0014 59.9991 175.1395 -63.6891 179.1326 56.7401 -63.1789 -57.6817 179.9258 60.0068 58.5128 -63.8797 176.2013 178.3283 58.2418 -61.5747 -58.8959 -178.9825 61.201 56.6606 -63.4259 176.7576 -75.1058 48.1174 166.7999 164.8411 -71.9357 46.7468 49.1601 172.3834 -68.9342 -74.882 48.1273 166.9453 165.2021 -71.7886 47.0293 50.033 173.0422 -68.1398 178.9941 -0.9967 -59.8831 120.1262 58.0285 -121.9622 179.9946 -59.0999 59.1063 60.1141 -178.9804 -60.7743 -60.1356 60.7699 178.9761 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 204 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 34 34 34 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= 7260 NPrTT= 35847 LenC2= 6415 LenP2D= 20808. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 2.99D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.00162 0.00252 0.00309 0.00464 0.00577 0.00600 0.00806 0.00961 0.01066 0.02143 0.02527 0.03680 0.03845 0.04417 0.04549 0.04769 0.04877 0.04960 0.05187 0.05423 0.05504 0.05573 0.05581 0.05628 0.05668 0.05680 0.05713 0.05733 0.05745 0.05810 0.08294 0.09207 0.09559 0.09628 0.09768 0.11090 0.11999 0.12937 0.13024 0.13167 0.13245 0.13589 0.15860 0.15933 0.15999 0.16002 0.16006 0.16076 0.16152 0.16495 0.16692 0.19626 0.19761 0.20941 0.21825 0.22310 0.23155 0.23981 0.24614 0.25454 0.26178 0.27513 0.29751 0.30544 0.30599 0.30939 0.31053 0.32402 0.33739 0.33980 0.34004 0.34050 0.34082 0.34101 0.34131 0.34153 0.34185 0.34193 0.34211 0.34249 0.34252 0.34277 0.34298 0.34347 0.34404 0.34482 0.34640 0.34804 0.36518 0.37793 0.39867 0.40785 0.45453 0.50649 0.94115 RFO step: Lambda=-1.36160248D-08. 1 2 0.00102420 0.00000089 0.00000039 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 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 2.64451 2.82866 2.36834 2.80559 2.81162 2.81395 2.91652 2.12114 2.09071 2.91888 2.08883 2.08848 2.91215 2.08839 2.11785 2.91179 2.08843 2.11751 2.87179 2.09902 2.08658 2.08864 2.08593 2.09062 2.08868 2.08565 2.09045 2.88204 2.08859 2.08826 2.08888 2.08523 2.08522 2.02379 1.96996 1.96436 1.96534 1.96643 1.94755 1.88766 1.90801 1.89534 1.85467 1.94722 1.89649 1.93488 1.92716 1.89697 1.85924 1.97184 1.87950 1.94431 1.89149 1.91621 1.85567 1.97140 1.88257 1.94126 1.89166 1.91672 1.85556 1.96491 1.90955 1.95533 1.86872 1.90231 1.85798 1.95465 1.91965 1.92882 1.88294 1.87716 1.89896 1.95509 1.91930 1.92794 1.88338 1.87795 1.89853 2.14285 1.93534 2.20483 1.86391 1.89094 1.88912 1.96592 1.96610 1.88518 1.91664 1.93655 1.93618 1.89093 1.89108 1.89121 -0.02210 3.10097 -3.12230 -1.00036 1.03975 -2.67108 1.45793 -0.57596 1.36379 -0.79039 -2.82428 1.32201 -2.87300 -0.84460 -2.71337 -0.62519 1.40321 -2.69205 -0.60187 1.42654 1.34042 -2.85259 -0.82417 3.14061 1.01186 -1.02570 -0.96658 -3.09532 1.15029 1.04992 -1.07883 -3.11639 2.98070 0.90515 -1.15104 -1.19154 3.01610 0.95990 0.84194 -1.23361 2.99338 -1.07994 1.01369 3.11071 3.12199 -1.06757 1.02945 1.10199 -3.08757 -0.99055 -1.07583 1.01842 3.11412 3.12242 -1.06652 1.02918 1.10218 -3.08677 -0.99106 2.60485 -0.55607 -1.57910 1.54317 0.42412 -2.73681 -3.14151 -1.05151 1.05171 1.06789 -3.12529 -1.02207 -1.06987 1.02014 3.12336 0.00001 -0.00003 -0.00003 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 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 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00013 -0.00002 -0.00001 0.00003 0.00002 -0.00002 0.00001 -0.00001 -0.00003 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00005 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00005 -0.00002 0.00007 -0.00006 0.00003 0.00002 -0.00005 0.00011 -0.00003 0.00009 0.00001 -0.00013 -0.00002 0.00004 0.00000 -0.00007 0.00002 -0.00002 0.00003 0.00004 0.00000 -0.00001 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0.00001 0.00002 -0.00003 -0.00001 0.00007 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00005 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00008 -0.00008 -0.00001 -0.00006 -0.00004 0.00004 0.00000 0.00003 0.00003 0.00004 -0.00004 -0.00003 -0.00002 0.00000 0.00003 -0.00002 0.00003 0.00001 -0.00002 -0.00002 0.00002 -0.00001 -0.00002 0.00005 -0.00005 0.00002 0.00000 -0.00004 -0.00006 -0.00002 0.00004 0.00001 0.00008 -0.00003 -0.00001 0.00000 0.00003 0.00000 0.00000 0.00001 0.00003 -0.00002 0.00001 -0.00001 -0.00002 -0.00004 0.00004 -0.00001 0.00002 0.00003 -0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00009 0.00005 0.00008 0.00009 0.00010 0.00012 0.00019 0.00015 0.00013 0.00020 0.00017 -0.00018 -0.00021 -0.00015 -0.00023 -0.00025 -0.00020 -0.00006 -0.00014 -0.00012 -0.00010 -0.00017 -0.00016 -0.00005 -0.00004 -0.00004 -0.00014 -0.00013 -0.00013 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0.00001 -0.00001 0.00000 0.00003 -0.00002 -0.00002 -0.00003 0.00004 -0.00001 0.00005 0.00008 0.00002 -0.00003 -0.00007 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00012 0.00013 0.00045 0.00049 0.00051 0.00043 0.00060 0.00057 0.00042 0.00059 0.00055 -0.00023 -0.00025 -0.00020 -0.00030 -0.00032 -0.00026 -0.00036 -0.00042 -0.00042 -0.00036 -0.00042 -0.00043 0.00027 0.00024 0.00030 0.00013 0.00010 0.00016 0.00018 0.00015 0.00021 -0.00134 -0.00131 -0.00137 -0.00130 -0.00128 -0.00133 -0.00125 -0.00123 -0.00128 -0.00075 -0.00075 -0.00078 -0.00076 -0.00076 -0.00079 -0.00081 -0.00080 -0.00083 -0.00037 -0.00033 -0.00036 -0.00029 -0.00025 -0.00027 -0.00031 -0.00027 -0.00030 -0.00139 -0.00138 -0.00147 -0.00146 -0.00136 -0.00135 0.00018 0.00018 0.00016 0.00007 0.00007 0.00005 0.00018 0.00019 0.00016 2.64457 2.82852 2.36832 2.80563 2.81168 2.81398 2.91652 2.12111 2.09070 2.91891 2.08883 2.08850 2.91216 2.08838 2.11784 2.91176 2.08843 2.11751 2.87179 2.09902 2.08657 2.08864 2.08594 2.09061 2.08868 2.08566 2.09045 2.88206 2.08859 2.08827 2.08888 2.08523 2.08523 2.02380 1.96999 1.96426 1.96539 1.96630 1.94754 1.88772 1.90796 1.89548 1.85467 1.94736 1.89646 1.93472 1.92713 1.89700 1.85928 1.97176 1.87955 1.94430 1.89149 1.91623 1.85569 1.97138 1.88251 1.94129 1.89166 1.91676 1.85557 1.96488 1.90948 1.95532 1.86875 1.90231 1.85806 1.95465 1.91955 1.92888 1.88300 1.87715 1.89895 1.95510 1.91930 1.92794 1.88341 1.87794 1.89851 2.14281 1.93538 2.20482 1.86396 1.89102 1.88914 1.96589 1.96602 1.88516 1.91664 1.93655 1.93619 1.89093 1.89109 1.89119 -0.02198 3.10110 -3.12185 -0.99987 1.04026 -2.67065 1.45853 -0.57539 1.36420 -0.78980 -2.82372 1.32177 -2.87325 -0.84480 -2.71367 -0.62551 1.40295 -2.69241 -0.60229 1.42612 1.34005 -2.85301 -0.82460 3.14088 1.01210 -1.02541 -0.96645 -3.09523 1.15045 1.05010 -1.07868 -3.11619 2.97936 0.90383 -1.15241 -1.19284 3.01482 0.95858 0.84069 -1.23484 2.99210 -1.08069 1.01294 3.10992 3.12122 -1.06833 1.02866 1.10118 -3.08837 -0.99139 -1.07620 1.01808 3.11376 3.12213 -1.06677 1.02891 1.10187 -3.08704 -0.99136 2.60346 -0.55745 -1.58057 1.54171 0.42275 -2.73816 -3.14134 -1.05133 1.05187 1.06796 -3.12522 -1.02202 -1.06968 1.02032 3.12353 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000006 0.005637 0.001025 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.717496e-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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 11 12 11 4 6 7 5 14 15 8 16 17 9 18 19 10 20 21 11 22 23 24 25 26 27 28 29 13 30 31 32 33 34 1.3994 1.4969 1.2533 1.4847 1.4878 1.4891 1.5434 1.1225 1.1064 1.5446 1.1054 1.1052 1.541 1.1051 1.1207 1.5409 1.1051 1.1205 1.5197 1.1108 1.1042 1.1053 1.1038 1.1063 1.1053 1.1037 1.1062 1.5251 1.1052 1.1051 1.1054 1.1035 1.1035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 4 4 6 3 3 3 5 5 14 4 4 4 8 8 16 3 3 3 9 9 18 3 3 3 10 10 20 5 5 5 11 11 22 6 6 6 24 24 25 7 7 7 27 27 28 1 1 2 1 1 1 13 13 30 12 12 12 32 32 33 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 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 12 6 7 7 5 14 15 14 15 15 8 16 17 16 17 17 9 18 19 18 19 19 10 20 21 20 21 21 11 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 2 8 8 13 30 31 30 31 31 32 33 34 33 34 34 115.9546 112.8703 112.5497 112.6055 112.668 111.5863 108.1551 109.3209 108.595 106.2645 111.5677 108.6608 110.8606 110.4184 108.6881 106.5268 112.9783 107.6873 111.4006 108.3744 109.7906 106.3221 112.9532 107.8631 111.226 108.3844 109.8201 106.3158 112.5811 109.4089 112.0321 107.07 108.9944 106.4544 111.9932 109.9876 110.5133 107.8847 107.5531 108.8023 112.0182 109.9681 110.463 107.91 107.5987 108.7777 122.776 110.8868 126.3276 106.7945 108.3429 108.2387 112.6391 112.649 108.013 109.8155 110.9563 110.9352 108.3422 108.3508 108.3584 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 11 11 11 6 6 6 7 7 7 4 4 4 7 7 7 4 4 4 6 6 6 3 3 3 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 5 5 22 22 23 23 1 1 1 30 30 30 31 31 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 12 12 11 11 12 12 12 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 2 8 13 30 31 5 14 15 5 14 15 9 18 19 9 18 19 10 20 21 10 20 21 8 16 17 8 16 17 8 16 17 11 22 23 11 22 23 11 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 1 2 1 2 1 2 32 33 34 32 33 34 32 33 -1.2662 177.6726 -178.8948 -57.3165 59.5732 -153.0419 83.5331 -33.0002 78.1391 -45.2859 -161.8192 75.7454 -164.611 -48.3919 -155.4644 -35.8209 80.3982 -154.2432 -34.4847 81.7349 76.8002 -163.4413 -47.2217 179.9436 57.9756 -58.7685 -55.381 -177.349 65.9069 60.1558 -61.8122 -178.5563 170.7815 51.8612 -65.9499 -68.2701 172.8096 54.9985 48.2394 -70.6809 171.508 -61.876 58.0801 178.2303 178.8767 -61.1672 58.9829 63.1393 -176.9046 -56.7545 -61.6403 58.3509 178.4259 178.9015 -61.1074 58.9677 63.1501 -176.8587 -56.7837 149.2472 -31.8604 -90.4755 88.4169 24.3001 -156.8074 -179.9955 -60.2472 60.2587 61.1856 -179.066 -58.5601 -61.2988 58.4496 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 166.11249999999995 AuxInfo=1/0/N:9,10,13,6,7,12,5,8,4,11,3,2,1/E:(1,2)(4,5)/CRV:10.3,12.1/rA:34OO1NCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s5;s6;s7;s1s2s8;s1;s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.307192 0.000000 6.111898 5.152232 0.000000 4.863572 4.335400 1.458161 0.000000 3.704735 2.821890 2.450608 1.527198 0.000000 7.265993 6.543490 1.463903 2.402513 3.758005 0.000000 6.404225 5.126014 1.463868 2.402617 2.844299 2.402531 0.000000 2.342460 2.432251 3.805977 2.521142 1.528338 4.923565 4.261557 0.000000 7.441546 7.033258 2.461522 2.857084 4.266403 1.519372 3.759788 5.167980 0.000000 7.812821 6.322564 2.461331 3.756859 4.225784 2.880889 1.519260 5.706338 4.277562 0.000000 1.366219 1.223325 4.971056 3.871637 2.520725 6.236314 5.175079 1.511708 6.564376 6.531535 0.000000 1.431290 2.716329 7.332420 6.173843 4.884018 8.565060 7.495107 3.676609 8.792057 8.835601 2.366109 0.000000 2.398316 4.205797 8.509340 7.238789 6.099941 9.639298 8.765284 4.723540 9.736472 10.163038 3.662226 1.513873 0.000000 4.980045 4.749937 2.121060 1.098008 2.163149 2.656896 2.714016 2.746443 3.199272 4.126940 4.148471 6.329210 7.279500 0.000000 4.932232 4.721280 2.116378 1.094952 2.113554 2.689917 3.364640 2.695343 2.512793 4.569800 4.107710 6.286055 7.231625 1.770245 0.000000 4.007648 2.771087 2.690241 2.171318 1.097429 4.058982 3.174904 2.163907 4.448833 4.305707 2.762340 5.035748 6.328846 3.077548 2.476838 0.000000 3.928737 2.672978 2.761240 2.187667 1.094214 4.115708 2.553606 2.102676 4.932425 3.923069 2.672817 4.950884 6.250926 2.528523 3.049560 1.767389 0.000000 8.182897 7.249731 2.114273 3.358340 4.559689 1.094778 2.685186 5.851234 2.098769 2.534590 7.077500 9.433555 10.573358 3.689123 3.663491 4.702431 4.813224 0.000000 7.451939 6.892840 2.132384 2.729429 4.130226 1.097236 2.659612 5.146008 2.151610 3.235342 6.502498 8.777975 9.783814 2.520770 3.144872 4.668337 4.349617 1.769131 0.000000 5.847119 4.294765 2.123633 2.693578 2.499014 3.365662 1.092756 3.916531 4.577854 2.070327 4.546767 6.803779 8.155846 3.130239 3.675621 2.694381 1.937342 3.664068 3.693518 0.000000 6.492219 5.433704 2.135336 2.680848 3.219107 2.715360 1.097071 4.409543 4.120038 2.157119 5.367994 7.607529 8.798300 2.529039 3.711937 3.838312 2.781249 3.122509 2.507495 1.770536 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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 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|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 1.13232 0.85931 0.94952 0.87672 0.99488 1.20774 1.25253 0.11436 0.39229 0.44804 1.13248 0.85920 0.97520 0.84164 1.31528 1.06328 1.02122 0.43841 0.22493 0.34315 1.15941 0.83080 0.83665 0.74937 0.90512 0.91157 1.20643 0.03318 0.03745 0.36671 1.17427 0.81415 0.73174 0.61703 0.82861 0.90759 0.92557 0.01556 0.13553 0.19136 1.17422 0.81420 0.72309 0.61441 0.85104 0.90320 0.93318 0.05692 0.13164 0.21538 1.17427 0.81420 0.73451 0.58982 0.86663 0.87179 0.92156 0.12611 0.05170 0.17268 1.17426 0.81421 0.73425 0.59336 0.92482 0.83133 0.90686 0.11385 0.06745 0.16540 1.17419 0.81413 0.72450 0.63884 0.86811 0.90842 0.93116 0.08687 0.17482 0.20720 1.17420 0.81431 0.72573 0.68259 0.92365 0.88585 0.91955 0.24076 0.15493 0.22473 1.17420 0.81431 0.72543 0.68116 0.89289 0.90990 0.92622 0.16646 0.21676 0.23955 1.17457 0.81394 0.80510 0.22058 0.86747 0.85331 0.74627 0.04697 0.09249 0.15874 1.17432 0.81426 0.74886 0.57252 0.74536 0.90652 0.97190 0.01447 0.10799 0.17840 1.17418 0.81434 0.72683 0.67177 0.89492 0.91025 0.93234 0.15657 0.18200 0.21995 0.52081 0.31063 0.52252 0.25760 0.51356 0.25116 0.52036 0.25459 0.52287 0.24773 0.52109 0.30236 0.52342 0.24803 0.52068 0.30164 0.51200 0.24931 0.51255 0.24773 0.51819 0.25808 0.51177 0.25387 0.51482 0.26655 0.51833 0.26166 0.51159 0.25245 0.51485 0.26895 0.51816 0.25928 0.51815 0.25865 0.51197 0.27302 0.51274 0.25874 0.51274 0.25921 0.8340 1.4775 1.4899 2.2580 -68.6590 -84.7129 -82.3683 0.9909 -1.6148 -3.0074 9.9211 -6.1329 -3.7882 0.9909 -1.6148 -3.0074 95.2659 -2.9386 -4.6024 -3.4711 -2.3096 2.6201 13.3893 -0.2750 0.8099 -5.6863 -5164.2772 -795.0875 -184.1138 -79.7518 -27.2532 8.8242 -4.0792 -0.2904 6.9582 -1107.2665 -992.2504 -166.4554 -15.2039 5.2786 -1.5275 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.11249999999995 AuxInfo=1/0/N:9,10,13,6,7,12,5,8,4,11,3,2,1/E:(1,2)(4,5)/CRV:10.3,12.1/rA:34OO1NCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s5;s6;s7;s1s2s8;s1;s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.329800 0.000000 6.192701 5.339052 0.000000 4.932234 4.425817 1.484656 0.000000 3.710723 2.959691 2.520374 1.543357 0.000000 7.306486 6.723992 1.487846 2.476869 3.801474 0.000000 6.807730 5.518650 1.489081 2.473289 3.184251 2.476746 0.000000 2.405040 2.477235 3.882817 2.553502 1.544602 4.988680 4.543979 0.000000 7.430150 7.173893 2.525604 3.168337 4.269227 1.541046 3.812666 5.327864 0.000000 7.894226 6.383251 2.526097 3.803886 4.291067 3.177320 1.540853 5.771902 4.305959 0.000000 1.399414 1.253274 5.063444 3.907759 2.549104 6.308000 5.524981 1.519686 6.622039 6.576349 0.000000 1.496862 2.748694 7.472511 6.297077 4.954236 8.666882 7.963705 3.793014 8.796303 8.937414 2.456117 0.000000 2.426064 4.239019 8.591530 7.330783 6.115268 9.662678 9.221594 4.815085 9.644653 10.258238 3.727077 1.525111 0.000000 5.134798 4.651595 2.165711 1.122456 2.188191 2.962474 2.656146 2.760343 3.911128 4.170352 4.129587 6.499679 7.514537 0.000000 5.005081 4.980198 2.109939 1.106358 2.166782 2.522668 3.392001 2.781155 2.723067 4.622205 4.233101 6.448580 7.296693 1.783128 0.000000 3.898095 3.225388 2.747534 2.166903 1.105361 3.928087 3.604304 2.190641 4.065739 4.407363 2.878331 5.045679 6.168102 3.095255 2.494105 0.000000 4.051568 2.631567 2.787773 2.195025 1.105176 4.238393 2.910121 2.168213 4.950470 3.896877 2.696256 5.087066 6.412643 2.573628 3.094183 1.771511 0.000000 8.233820 7.434151 2.105733 3.394123 4.609649 1.105126 2.528210 5.913910 2.160975 2.728543 7.154664 9.544628 10.610255 3.805550 3.599169 4.689498 4.856075 0.000000 7.504726 7.086969 2.164848 2.680304 4.192567 1.120720 2.932024 5.145716 2.190972 3.886911 6.570367 8.922110 9.849490 2.767533 2.614688 4.542730 4.665475 1.781423 0.000000 6.128942 4.630988 2.109100 2.521199 2.746416 3.394510 1.105149 4.002910 4.621928 2.160953 4.784118 7.184456 8.510386 2.583743 3.600389 3.321170 2.148693 3.604116 3.776526 0.000000 7.406761 6.221128 2.163600 2.937882 3.911754 2.667082 1.120537 5.080292 4.182001 2.191047 6.160913 8.608429 9.825485 2.723025 3.770497 4.501821 3.680801 2.622138 2.713838 1.781220 0.000000 2.890912 2.964180 4.131953 2.730568 2.181704 5.169286 4.605011 1.110753 5.718589 5.982689 2.129368 4.221137 5.177370 2.464366 3.038760 3.100171 2.571170 6.085276 5.107939 4.024884 4.911807 0.000000 2.442560 3.304508 4.248644 2.879533 2.210102 5.111764 5.180996 1.104171 5.165978 6.407712 2.149635 3.928657 4.650629 3.193301 2.660371 2.529972 3.100461 6.129955 5.224593 4.820276 5.694117 1.774193 0.000000 6.704130 6.760674 2.834322 2.930169 3.929860 2.207295 4.280612 4.729945 1.105262 5.019863 6.052907 8.102276 8.832260 3.692191 2.151128 3.724652 4.799313 3.099155 2.575895 4.905511 4.670924 5.153987 4.380374 0.000000 7.533301 7.131867 2.774114 3.591536 4.379574 2.180860 3.980340 5.567561 1.103828 4.151729 6.696530 8.805451 9.701542 4.506480 3.291513 3.926828 4.980700 2.502935 3.106871 4.744286 4.574528 6.124453 5.451565 1.785884 0.000000 8.421063 8.256531 3.476360 4.139628 5.336054 2.189428 4.620880 6.326598 1.106308 5.010409 7.664939 9.812206 10.596963 4.740026 3.621353 5.163544 6.017599 2.497749 2.513026 5.526034 4.810839 6.646667 6.094962 1.784114 1.797089 0.000000 8.683183 7.329867 2.833068 4.274815 5.001291 2.939844 2.207453 6.489923 3.967459 1.105281 7.417472 9.795581 11.059443 4.675452 4.906903 5.035026 4.786721 2.156694 3.671800 3.099360 2.576521 6.710132 6.998067 4.859866 3.806836 4.470216 0.000000 7.580016 5.999941 2.775940 3.964847 4.118011 3.609120 2.180330 5.642385 4.435229 1.103679 6.278437 8.530466 9.867905 4.550830 4.746976 3.993185 3.701261 3.294976 4.497441 2.502158 3.106514 6.039754 6.267042 5.080373 4.032477 5.242238 1.786066 0.000000 8.468538 6.765045 3.476638 4.613152 5.004462 4.143803 2.188551 6.411888 5.367742 1.106219 7.102215 9.426671 10.808156 4.794616 5.524228 5.229538 4.417478 3.628109 4.704027 2.496831 2.512587 6.516548 7.158825 6.079376 5.249164 6.023304 1.784578 1.796620 0.000000 2.122126 2.682119 7.731154 6.566443 5.232934 8.997318 8.033072 4.092944 9.301302 9.020974 2.701068 1.105233 2.201174 6.623517 6.861055 5.493020 5.170774 9.831828 9.203499 7.154799 8.609743 4.299841 4.452935 8.672688 9.350862 10.332294 9.946789 8.673271 9.391834 0.000000 2.120650 2.695795 7.489137 6.466404 5.014298 8.726692 7.966882 4.125824 8.796162 8.778126 2.715716 1.105059 2.201162 6.821003 6.661389 4.902044 5.075482 9.542743 9.114874 7.193010 8.724375 4.753440 4.311799 8.165788 8.666894 9.841180 9.640735 8.247011 9.271417 1.788311 0.000000 3.399305 4.881256 9.545740 8.326024 7.044617 10.665971 10.108902 5.803201 10.659658 11.085267 4.589043 2.165830 1.105388 8.512212 8.342842 7.063556 7.245379 11.586372 10.885841 9.346279 10.737759 6.158533 5.713542 9.870296 10.665973 11.629258 11.923841 10.647399 11.587595 2.550744 2.551514 0.000000 2.680101 4.667135 8.543863 7.313351 6.152168 9.517496 9.326915 4.920234 9.325592 10.330775 4.011743 2.178845 1.103454 7.618728 7.140300 6.052462 6.598091 10.487628 9.744661 8.716108 9.976931 5.432354 4.544531 8.461718 9.343765 10.239874 11.057208 9.897192 10.974071 3.115187 2.550025 1.790860 0.000000 2.679882 4.658503 8.755376 7.400369 6.330304 9.764725 9.382157 4.891080 9.802094 10.536773 4.000630 2.178578 1.103453 7.440643 7.325270 6.539259 6.670489 10.749902 9.825896 8.683302 9.875311 5.038301 4.676928 8.950424 9.980287 10.711274 11.323870 10.254164 11.074889 2.550327 3.114912 1.790957 1.789474 0.000000 1.6400091 0.2317330 0.2112455 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= 168 168 168 168 168 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 7260 NPrTT= 35847 LenC2= 6392 LenP2D= 20573. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 3.02D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 167 167 168 168 168 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -597.674159937159 -597.803388721865 -0.129228784706 -597.912460116698 -0.109071394833 -597.165283378026 0.747176738672 -597.969863182414 -0.804579804389 -598.040561329696 -0.070698147282 -598.045140532552 -0.004579202855 -598.045532283795 -0.000391751243 -598.045565561848 -0.000033278053 -598.045532476231 0.000033085617 -598.045532265031 0.000000211201 -598.045532708724 -0.000000443694 -598.045532849613 -0.000000140889 -598.045532874832 -0.000000025218 -598.045532875828 -0.000000000996 -598.045532875867 -0.000000000039 -598.045532875868 -0.000000000001 -598.045532876 17 5.959795322682e+02 -3.040383923901e+03 1.023324065080e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383431. IVT= 109778 IEndB= 109778 NGot= 4160749568 MDV= 4049954910 LenX= 4049954910 LenY= 4049924885 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.28118051e-01 5.81308047e-01 5.86168278e-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 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000982421 0.017363461 0.007519246 0.007290491 -0.039261977 -0.016595035 -0.002100379 -0.001329907 -0.002127556 0.015683669 -0.007296146 -0.012981378 0.011460539 0.000312045 0.006662149 -0.005925984 0.007875491 -0.016548210 -0.007942942 -0.014988259 -0.015512609 -0.004859417 -0.002071878 -0.006134789 -0.005358108 0.012261290 0.001996241 -0.010436241 -0.008344648 0.005804966 -0.026977541 0.031680179 0.012641695 0.029448527 -0.009864743 -0.003597863 -0.002708236 0.007771580 0.003372139 0.001448709 0.003839998 0.015978463 -0.004164108 0.006035742 -0.002504656 -0.002575835 -0.001360702 -0.003985125 -0.002925009 -0.005966127 0.000422417 -0.002494783 -0.007768235 -0.000198046 -0.001489354 0.000873674 0.015629428 0.009383425 0.002745541 -0.000989069 0.001446274 0.001377915 0.015341208 0.001467329 0.005801594 0.005821227 0.003040473 0.008545428 0.000947715 0.004832225 0.004415302 0.000900110 0.002494936 -0.002459854 -0.004986588 -0.006106989 0.003703844 0.000647405 -0.006784792 0.001998065 0.000793679 0.000768585 0.002459525 -0.005386769 0.000132093 -0.006735056 0.002052327 -0.001372761 -0.008029505 0.000105721 -0.001258125 -0.005419626 -0.005984521 0.005367957 -0.003469355 -0.001400358 0.001208889 0.005000495 -0.004258048 0.000988906 0.000304850 0.006554481 0.039261977 0.009355480 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -598.062507261972 -598.062547931320 -0.000040669348 -598.062540283354 0.000007647966 -598.062537334394 0.000002948960 -598.062540754863 -0.000003420469 -598.062540801502 -0.000000046639 -598.062540823073 -0.000000021572 -598.062540824306 -0.000000001233 -598.062540824370 -0.000000000064 -598.062540824364 0.000000000006 -598.062540824 10 5.950132783407e+02 -3.004509441945e+03 1.006087431383e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383431. IVT= 109778 IEndB= 109778 NGot= 4160749568 MDV= 4049954910 LenX= 4049954910 LenY= 4049924885 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -18.800128 -18.754706 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2.735601 3.166191 3.735922 5.057028 5.354301 57.406424 57.405104 57.401592 57.411691 57.411259 57.382792 57.387403 57.385983 57.383610 57.376472 80.071917 105.850482 105.841505 5.950132783407D+02 PT2997.800S 2017-05-10T14:25:08.000+02:00 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 O O N 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 H H -0.227716 -0.214794 -0.036697 -0.341400 -0.417293 -0.323276 -0.325795 -0.528236 -0.746308 -0.746897 0.220553 -0.234604 -0.683145 0.168567 0.219881 0.235280 0.225054 0.229400 0.176551 0.228550 0.177682 0.238687 0.239715 0.223735 0.234356 0.218629 0.220010 0.235957 0.216197 0.222557 0.223206 0.215015 0.228523 0.228055 0.00000 -9.91416 -9.91280 -9.91163 -9.91008 -9.89496 -9.89006 -9.87813 -9.87611 -1.00039 -0.92305 -0.82784 -0.72485 -0.69798 -0.67983 -0.65880 -0.61782 -0.57391 -0.55304 -0.53968 -0.49901 -0.49811 -0.44329 -0.43770 -0.42550 -0.41423 -0.40501 -0.39426 -0.39222 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 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 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 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|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 1.13244 0.85923 0.95433 0.89678 0.98305 1.18478 1.23906 0.16436 0.39882 0.45593 1.13253 0.85916 0.97653 0.85435 1.29958 1.04989 1.02734 0.45131 0.22250 0.37167 1.15941 0.83088 0.82890 0.76908 0.89904 0.89714 1.20796 0.05568 0.04441 0.41263 1.17435 0.81420 0.73124 0.63395 0.81598 0.91579 0.89166 0.02307 0.16982 0.16762 1.17429 0.81422 0.72619 0.61084 0.83564 0.92004 0.90594 0.04728 0.17253 0.17834 1.17436 0.81425 0.73401 0.61352 0.85454 0.85831 0.90789 0.13352 0.07287 0.15867 1.17436 0.81425 0.73346 0.61876 0.92327 0.80972 0.88823 0.14461 0.06671 0.15044 1.17423 0.81419 0.72471 0.65476 0.85933 0.91525 0.91315 0.08042 0.18642 0.17788 1.17426 0.81434 0.72743 0.67586 0.91439 0.88948 0.89916 0.21743 0.16932 0.19202 1.17426 0.81434 0.72727 0.67614 0.90335 0.89999 0.90018 0.19612 0.19538 0.18939 1.17469 0.81392 0.80811 0.25280 0.84866 0.84277 0.72977 0.04472 0.07040 0.16715 1.17444 0.81423 0.75041 0.59942 0.72175 0.89729 0.95534 0.02947 0.09762 0.18514 1.17422 0.81437 0.72617 0.68156 0.89064 0.89514 0.93434 0.16101 0.16565 0.22969 0.51178 0.31225 0.51775 0.28432 0.51153 0.26267 0.51219 0.26176 0.51806 0.27804 0.51276 0.30345 0.51814 0.27213 0.51264 0.30253 0.50543 0.26589 0.50923 0.24671 0.51281 0.27987 0.50897 0.26194 0.50956 0.28485 0.51253 0.28181 0.50898 0.26087 0.50958 0.28460 0.51300 0.26056 0.51308 0.25870 0.50732 0.28176 0.50878 0.26146 0.50882 0.26200 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 O O N 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 H H -0.268789 -0.244865 -0.105136 -0.337684 -0.385317 -0.321930 -0.323814 -0.500346 -0.673687 -0.676427 0.247011 -0.225116 -0.672793 0.175965 0.197935 0.225798 0.226054 0.203901 0.183784 0.209726 0.184830 0.228688 0.244063 0.207322 0.229081 0.205591 0.205665 0.230146 0.205820 0.226441 0.228219 0.210920 0.229755 0.229188 0.00000 1.79743093e-01 6.46164814e-01 4.15536327e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4569 1.6424 1.0562 2.0054 -67.1976 -85.8790 -81.1899 2.0334 -2.7567 -1.2526 10.8912 -7.7901 -3.1011 2.0334 -2.7567 -1.2526 95.9331 5.1926 -20.5622 -8.1182 -0.0500 -10.3497 14.8820 -1.9911 -5.2506 -1.5685 -5236.2675 -837.7239 -242.1935 -75.9175 -30.2901 -5.7629 11.8824 19.3440 18.8526 -1134.8849 -1019.6312 -183.2267 -6.0313 2.4412 -10.8443 0 -598.0625408 6.44E-9 9.701E-6 8.0973251,-5.7917687,-2.3055565,1.5118095,-2.0495462,-0.9312601 C01 [X(C10H21N1O2)] 0.1797431 0.6461648 0.4155363 @ 0.000035510 -0.000009496 -0.000002246 0.000002359 0.000026211 0.000011561 -0.000004453 -0.000010128 -0.000022120 0.000009787 0.000011813 0.000021762 -0.000001186 -0.000000276 -0.000008182 -0.000012831 -0.000005517 0.000007419 0.000000704 -0.000004509 0.000015635 0.000013509 0.000008936 0.000019573 0.000001911 0.000004529 -0.000002615 0.000004715 0.000009785 -0.000002448 -0.000009513 -0.000032899 -0.000021331 -0.000036997 0.000012531 0.000008486 0.000009077 -0.000007602 -0.000001998 0.000000544 -0.000006021 -0.000011769 -0.000003076 -0.000001176 0.000006962 -0.000001962 0.000008419 0.000002247 -0.000009491 -0.000008884 0.000000268 -0.000005326 0.000001984 -0.000003416 0.000001870 -0.000005177 -0.000004507 0.000006205 -0.000005535 -0.000003467 0.000002917 -0.000001862 -0.000003443 -0.000007885 -0.000002541 -0.000001097 0.000002692 -0.000001340 -0.000007583 -0.000000549 0.000003370 0.000007894 -0.000000792 -0.000003394 0.000001136 -0.000002083 0.000004291 -0.000004373 -0.000004861 -0.000001030 -0.000001537 0.000002077 -0.000001393 -0.000005120 -0.000000365 -0.000005848 -0.000005786 0.000006284 0.000000586 0.000002251 0.000004297 0.000003157 -0.000002573 -0.000002485 0.000003152 0.000002011 -0.000000627 0.000009214 0.000003466 0.000000021 0.000006649 0.000004939 166.11249999999995 AuxInfo=1/0/N:9,10,13,6,7,12,5,8,4,11,3,2,1/E:(1,2)(4,5)/CRV:10.3,12.1/rA:34OO1NCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s5;s6;s7;s1s2s8;s1;s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000045407 EM64L-G09RevD.01 10-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C10H21NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 166.11249999999995 0 1 AuxInfo=1/0/N:9,10,13,6,7,12,5,8,4,11,3,2,1/E:(1,2)(4,5)/CRV:10.3,12.1/rA:34OO1NCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s5;s6;s7;s1s2s8;s1;s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21144.inp" -scrdir="/scratch/" chk=000045407-Freq.chk nprocshared=8 mem=31GB #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 000045407 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 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000115 0.000027 0.050861 0.018485 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.208513e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 805.3461808165 172 396 172 52 52 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 34 34 34 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 0 166.11249999999995 AuxInfo=1/0/N:9,10,13,6,7,12,5,8,4,11,3,2,1/E:(1,2)(4,5)/CRV:10.3,12.1/rA:34OO1NCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s5;s6;s7;s1s2s8;s1;s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.329801 0.000000 6.192701 5.339052 0.000000 4.932234 4.425817 1.484656 0.000000 3.710724 2.959691 2.520374 1.543357 0.000000 7.306486 6.723993 1.487846 2.476869 3.801474 0.000000 6.807729 5.518650 1.489080 2.473289 3.184250 2.476746 0.000000 2.405040 2.477235 3.882816 2.553501 1.544602 4.988680 4.543978 0.000000 7.430150 7.173893 2.525604 3.168337 4.269227 1.541045 3.812666 5.327864 0.000000 7.894226 6.383251 2.526096 3.803886 4.291066 3.177319 1.540853 5.771902 4.305959 0.000000 1.399414 1.253274 5.063443 3.907758 2.549103 6.308000 5.524980 1.519685 6.622038 6.576348 0.000000 1.496863 2.748694 7.472511 6.297077 4.954237 8.666882 7.963705 3.793014 8.796304 8.937414 2.456118 0.000000 2.426065 4.239020 8.591531 7.330784 6.115268 9.662679 9.221593 4.815086 9.644653 10.258239 3.727078 1.525111 0.000000 5.134798 4.651595 2.165710 1.122456 2.188191 2.962474 2.656145 2.760342 3.911128 4.170352 4.129586 6.499680 7.514537 0.000000 5.005080 4.980197 2.109939 1.106357 2.166781 2.522668 3.392000 2.781154 2.723067 4.622204 4.233100 6.448580 7.296694 1.783127 0.000000 3.898095 3.225388 2.747534 2.166903 1.105361 3.928087 3.604303 2.190641 4.065739 4.407362 2.878331 5.045679 6.168102 3.095254 2.494105 0.000000 4.051568 2.631567 2.787773 2.195026 1.105177 4.238394 2.910121 2.168213 4.950470 3.896877 2.696256 5.087066 6.412643 2.573628 3.094183 1.771511 0.000000 8.233820 7.434151 2.105733 3.394123 4.609648 1.105125 2.528210 5.913909 2.160974 2.728543 7.154663 9.544628 10.610255 3.805549 3.599169 4.689498 4.856075 0.000000 7.504726 7.086969 2.164848 2.680304 4.192566 1.120721 2.932024 5.145715 2.190972 3.886911 6.570367 8.922110 9.849491 2.767533 2.614688 4.542730 4.665475 1.781423 0.000000 6.128942 4.630988 2.109099 2.521199 2.746416 3.394510 1.105148 4.002910 4.621928 2.160953 4.784117 7.184457 8.510386 2.583743 3.600388 3.321170 2.148693 3.604116 3.776526 0.000000 7.406761 6.221127 2.163599 2.937881 3.911753 2.667082 1.120537 5.080291 4.182001 2.191047 6.160913 8.608429 9.825485 2.723025 3.770497 4.501821 3.680801 2.622138 2.713838 1.781219 0.000000 2.890912 2.964180 4.131953 2.730568 2.181704 5.169287 4.605010 1.110753 5.718590 5.982689 2.129368 4.221137 5.177370 2.464367 3.038760 3.100171 2.571170 6.085276 5.107939 4.024884 4.911807 0.000000 2.442560 3.304508 4.248643 2.879533 2.210102 5.111764 5.180995 1.104171 5.165978 6.407711 2.149635 3.928658 4.650629 3.193300 2.660370 2.529972 3.100461 6.129954 5.224592 4.820276 5.694116 1.774193 0.000000 6.704130 6.760675 2.834322 2.930169 3.929861 2.207295 4.280612 4.729945 1.105262 5.019863 6.052907 8.102276 8.832260 3.692191 2.151129 3.724652 4.799314 3.099155 2.575894 4.905511 4.670924 5.153987 4.380375 0.000000 7.533300 7.131866 2.774114 3.591535 4.379574 2.180859 3.980340 5.567560 1.103827 4.151728 6.696529 8.805451 9.701542 4.506479 3.291512 3.926827 4.980700 2.502935 3.106870 4.744286 4.574527 6.124453 5.451565 1.785883 0.000000 8.421063 8.256531 3.476360 4.139628 5.336053 2.189428 4.620880 6.326597 1.106307 5.010408 7.664938 9.812205 10.596963 4.740025 3.621353 5.163544 6.017599 2.497748 2.513025 5.526034 4.810839 6.646667 6.094961 1.784113 1.797089 0.000000 8.683183 7.329867 2.833067 4.274815 5.001290 2.939843 2.207453 6.489923 3.967458 1.105281 7.417472 9.795581 11.059444 4.675451 4.906902 5.035026 4.786721 2.156693 3.671799 3.099360 2.576520 6.710132 6.998067 4.859866 3.806835 4.470215 0.000000 7.580016 5.999941 2.775939 3.964846 4.118010 3.609119 2.180330 5.642384 4.435228 1.103679 6.278436 8.530465 9.867905 4.550830 4.746975 3.993184 3.701260 3.294975 4.497441 2.502158 3.106514 6.039753 6.267042 5.080373 4.032477 5.242237 1.786066 0.000000 8.468539 6.765045 3.476637 4.613152 5.004462 4.143802 2.188552 6.411888 5.367741 1.106220 7.102215 9.426672 10.808157 4.794616 5.524227 5.229537 4.417478 3.628108 4.704027 2.496832 2.512587 6.516548 7.158825 6.079376 5.249164 6.023303 1.784578 1.796621 0.000000 2.122126 2.682119 7.731154 6.566444 5.232935 8.997319 8.033072 4.092945 9.301302 9.020975 2.701069 1.105234 2.201174 6.623517 6.861056 5.493021 5.170775 9.831828 9.203499 7.154799 8.609743 4.299842 4.452935 8.672688 9.350862 10.332294 9.946789 8.673271 9.391835 0.000000 2.120650 2.695795 7.489138 6.466404 5.014298 8.726692 7.966882 4.125825 8.796163 8.778126 2.715716 1.105060 2.201162 6.821003 6.661389 4.902044 5.075482 9.542743 9.114874 7.193011 8.724375 4.753440 4.311799 8.165789 8.666894 9.841179 9.640736 8.247010 9.271418 1.788311 0.000000 3.399304 4.881256 9.545739 8.326023 7.044617 10.665971 10.108901 5.803200 10.659658 11.085266 4.589043 2.165829 1.105388 8.512211 8.342841 7.063556 7.245379 11.586371 10.885841 9.346278 10.737758 6.158533 5.713542 9.870297 10.665972 11.629257 11.923841 10.647398 11.587595 2.550742 2.551514 0.000000 2.680102 4.667136 8.543864 7.313352 6.152168 9.517497 9.326915 4.920235 9.325593 10.330775 4.011744 2.178845 1.103454 7.618728 7.140300 6.052463 6.598092 10.487628 9.744661 8.716109 9.976931 5.432355 4.544532 8.461718 9.343765 10.239874 11.057209 9.897192 10.974072 3.115187 2.550025 1.790860 0.000000 2.679882 4.658504 8.755377 7.400370 6.330305 9.764726 9.382157 4.891081 9.802095 10.536774 4.000631 2.178579 1.103453 7.440643 7.325271 6.539260 6.670490 10.749902 9.825897 8.683302 9.875312 5.038302 4.676928 8.950425 9.980287 10.711274 11.323871 10.254164 11.074889 2.550326 3.114912 1.790957 1.789475 0.000000 C10H21NO2 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 0 166.11249999999995 AuxInfo=1/0/N:9,10,13,6,7,12,5,8,4,11,3,2,1/E:(1,2)(4,5)/CRV:10.3,12.1/rA:34OO1NCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s5;s6;s7;s1s2s8;s1;s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6400092 0.2317330 0.2112455 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= 7260 NPrTT= 35847 LenC2= 6392 LenP2D= 20573. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 3.02D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 168 168 168 168 168 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -597.706476366515 -597.825876931475 -0.119400564960 -597.897867141988 -0.071990210513 -597.314270344244 0.583596797744 -598.011255017374 -0.696984673130 -598.047384964590 -0.036129947216 -598.061876567125 -0.014491602534 -598.062484118821 -0.000607551696 -598.062515715286 -0.000031596464 -598.062531684872 -0.000015969586 -598.062531747947 -0.000000063076 -598.062531850324 -0.000000102376 -598.062531892518 -0.000000042195 -598.062531919887 -0.000000027369 -598.062531920762 -0.000000000875 -598.062531920818 -0.000000000056 -598.062531920818 0.000000000000 -598.062531921 17 5.950133375968e+02 -3.004509628592e+03 1.006087578258e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383723. IVT= 110070 IEndB= 110070 NGot= 4160749568 MDV= 4049954618 LenX= 4049954618 LenY= 4049924593 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= 14878 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 4160749052 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113283543. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 6.24D-15 1.00D-09 XBig12= 1.28D+02 4.31D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 6.24D-15 1.00D-09 XBig12= 5.37D+01 2.06D+00. 102 vectors produced by pass 2 Test12= 6.24D-15 1.00D-09 XBig12= 1.24D-01 3.98D-02. 102 vectors produced by pass 3 Test12= 6.24D-15 1.00D-09 XBig12= 2.83D-05 4.65D-04. 40 vectors produced by pass 4 Test12= 6.24D-15 1.00D-09 XBig12= 1.54D-09 3.10D-06. 3 vectors produced by pass 5 Test12= 6.24D-15 1.00D-09 XBig12= 5.55D-14 3.82D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 451 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 159.668 3.039 120.894 -0.803 2.217 99.024 203.616 7.010 205.679 -1.383 9.958 164.087 (Enter /mnt/data/applications/G09/g09/l716.exe) PT993.900S 2017-05-10T14:27:39.000+02:00 -18.80013 -18.75470 -13.97912 -10.02263 -9.95369 -9.91415 -9.91281 -9.91163 -9.91008 -9.89496 -9.89005 -9.87813 -9.87611 -1.00039 -0.92305 -0.82783 -0.72485 -0.69798 -0.67983 -0.65880 -0.61782 -0.57391 -0.55304 -0.53967 -0.49900 -0.49811 -0.44329 -0.43770 -0.42550 -0.41423 -0.40501 -0.39426 -0.39222 -0.37727 -0.37417 -0.35237 -0.35196 -0.34492 -0.33487 -0.32432 -0.32025 -0.31609 -0.31158 -0.30263 -0.30205 -0.29649 -0.29338 -0.27945 -0.27653 -0.25216 -0.22173 -0.15382 -0.04027 0.05650 0.08293 0.08536 0.09049 0.09541 0.10644 0.10944 0.11668 0.12196 0.12462 0.12953 0.14455 0.15167 0.15669 0.16182 0.16317 0.16642 0.17536 0.18114 0.18273 0.18640 0.18909 0.18998 0.19250 0.19819 0.20049 0.20903 0.21545 0.21909 0.23165 0.23532 0.24913 0.25909 0.26918 0.27111 0.27536 0.27892 0.28171 0.28502 0.30276 0.30663 0.31575 0.31708 0.32858 0.34870 0.35730 0.37355 0.38072 0.39522 0.40337 0.41609 0.42483 0.43876 0.45453 0.46360 0.46770 0.46982 0.49544 0.50426 0.51333 0.51669 0.54914 0.58136 0.65155 0.68604 0.72229 0.75932 0.77727 0.80817 0.82489 0.84989 0.85959 0.87489 0.88858 0.89940 0.91769 0.93464 0.94396 0.95937 0.97694 0.98914 1.00116 1.01854 1.04566 1.05558 1.06171 1.06650 1.08011 1.08368 1.08815 1.09575 1.10722 1.11912 1.12695 1.17920 1.18771 1.22693 1.24011 1.26272 1.29088 1.35305 1.38383 1.46203 1.54912 1.65319 1.73217 22.40108 22.49096 22.51544 22.55985 22.56367 22.61583 22.63624 22.64691 22.65319 22.67743 31.55733 41.50832 41.54940 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 O O N 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 H H -0.268783 -0.244876 -0.105102 -0.337657 -0.385288 -0.321880 -0.323934 -0.500343 -0.673722 -0.676414 0.247030 -0.225150 -0.672782 0.175946 0.197915 0.225783 0.226046 0.203884 0.183805 0.209748 0.184850 0.228684 0.244060 0.207334 0.229085 0.205594 0.205670 0.230138 0.205828 0.226442 0.228231 0.210919 0.229751 0.229185 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N C C C C C C C C C C -0.268783 -0.244876 -0.105102 0.036204 0.066541 0.065810 0.070664 -0.027599 -0.031709 -0.034778 0.247030 0.229524 -0.002927 0.00000 1.84514349e-01 6.21178371e-01 4.50015989e-01 1.59668249e+02 3.03931661e+00 1.20894451e+02 -8.02592777e-01 2.21705821e+00 9.90244888e+01 -5.5467 -3.2521 -0.0005 0.0002 0.0003 8.8388 17.3072 27.6656 44.1629 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.1872 27.6197 44.1153 58.2515 70.4210 83.7976 88.6454 104.1320 155.0535 165.3613 189.3154 213.2497 227.5283 254.4533 286.9301 289.8764 312.8673 350.3200 392.0540 426.8349 467.6561 490.3532 575.9780 684.6933 739.1106 751.9990 796.3494 797.5902 798.8472 807.8178 850.6156 911.8338 918.5176 990.0125 1021.6081 1045.0560 1057.6346 1063.5993 1074.3794 1082.6239 1085.4006 1100.1394 1113.8035 1131.5009 1135.9121 1162.0994 1204.1056 1212.2376 1247.8667 1263.1624 1272.3021 1281.1338 1291.4437 1294.9203 1341.3965 1360.5113 1361.2932 1367.2062 1380.5737 1387.1712 1388.3132 1401.0559 1444.6697 1460.4952 1463.3679 1463.7920 1471.0438 1474.2028 1474.6003 1479.2251 1484.5300 1486.7114 1486.9658 1490.4978 1638.1582 2829.3335 2843.6548 2857.1314 2972.4261 2982.2490 2983.2987 2995.2410 3008.9090 3009.6176 3021.2439 3032.8439 3034.6814 3052.1582 3066.8988 3073.3487 3075.5739 3078.8184 3091.6919 3091.8606 3093.3173 3106.7458 4.5143 3.2076 3.0990 2.7363 2.2286 2.5734 2.1062 2.1986 2.0229 2.2992 1.9199 1.8623 1.4280 1.3114 2.0611 2.3042 2.4851 3.7506 2.9991 3.0359 2.6227 2.8615 3.2831 4.7765 1.5967 1.7545 1.1561 1.2384 1.1007 2.9636 1.4904 5.4574 1.8813 2.2816 2.3453 3.2636 3.0470 1.8526 1.8889 2.6408 2.1366 1.9705 2.1911 1.9949 1.5193 1.8570 2.1616 1.8171 1.1380 1.3450 1.1822 1.1325 1.2480 1.2283 1.4177 1.4626 1.3362 1.3800 1.4488 1.2331 1.2313 1.2680 1.0862 1.0619 1.0554 1.0403 1.0561 1.0635 1.0621 1.0540 1.0806 1.0699 1.0706 1.0751 9.8708 1.0715 1.0723 1.0713 1.0656 1.0359 1.0357 1.0359 1.0584 1.0605 1.0849 1.0865 1.0880 1.0946 1.1066 1.0986 1.0979 1.1014 1.0985 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