Gaussian 09 GINC-KIMIK2062 CBGUSER 000084415 EM64L-G09RevD.01 14-Jun-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 208.17389999999995 1 1 AuxInfo=1/0/N:7,5,16,17,12,13,14,15,8,9,10,11,4,3,6,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3/rA:36NNCCCC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s1;s5;s6;s6;s2;s2;s8;s9;s10;s11;s12s13;s14s15;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18003.inp" -scrdir="/scratch/" chk=000084415.chk nprocshared=4 mem=3GB #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 000084415 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 3 5 6 4 10 11 4 18 19 20 21 7 22 23 8 9 24 25 26 12 27 13 28 14 29 15 30 16 31 16 32 17 33 17 34 35 36 1.4494 1.4492 1.4107 1.4819 1.3296 1.3298 1.5216 1.0965 1.0981 1.0957 1.0957 1.5165 1.0958 1.0975 1.3949 1.395 1.0942 1.0934 1.0952 1.3948 1.0843 1.3948 1.0841 1.3876 1.083 1.3876 1.083 1.3949 1.0861 1.3949 1.0861 1.3915 1.0847 1.3916 1.0847 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 3 3 5 4 4 10 1 1 1 4 4 18 2 2 2 3 3 20 1 1 1 7 7 22 1 1 8 5 5 5 24 24 25 6 6 12 6 6 13 2 2 14 2 2 15 8 8 16 9 9 16 10 10 17 11 11 17 12 12 13 14 14 15 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 5 6 6 10 11 11 4 18 19 18 19 19 3 20 21 20 21 21 7 22 23 22 23 23 8 9 9 24 25 26 25 26 26 12 27 27 13 28 28 14 29 29 15 30 30 16 31 31 16 32 32 17 33 33 17 34 34 13 35 35 15 36 36 119.1692 120.4131 120.4146 118.003 117.988 124.009 110.7069 112.6359 109.5938 112.2597 108.109 103.1642 110.38 107.7614 107.4959 112.9967 111.8117 106.1148 110.1462 112.5653 110.1989 111.8134 107.7382 104.1152 120.0001 120.0013 119.9986 111.2744 113.155 109.8183 107.4295 107.2691 107.6522 119.9992 123.7164 116.2843 119.9984 123.6717 116.3298 119.2569 118.2197 122.5229 119.2395 118.2597 122.4999 120.0037 120.0623 119.9339 120.003 120.0511 119.9458 118.7988 120.5989 120.6023 118.8085 120.5961 120.5953 119.9971 120.0036 119.9993 119.8873 120.0593 120.0533 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 5 5 5 6 6 6 3 3 3 6 6 6 3 3 5 5 10 10 10 11 11 11 4 4 11 11 4 4 10 10 1 1 1 18 18 18 19 19 19 1 1 1 22 22 22 23 23 23 1 1 9 9 1 1 8 8 6 6 27 27 6 6 28 28 2 2 29 29 2 2 30 30 8 8 31 31 9 9 32 32 10 10 33 33 11 11 34 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 4 4 4 4 4 4 10 10 10 10 11 11 11 11 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 4 18 19 4 18 19 7 22 23 7 22 23 8 9 8 9 3 20 21 3 20 21 14 29 14 29 15 30 15 30 2 20 21 2 20 21 2 20 21 24 25 26 24 25 26 24 25 26 12 27 12 27 13 28 13 28 16 31 16 31 16 32 16 32 17 33 17 33 17 34 17 34 13 35 13 35 12 35 12 35 15 36 15 36 14 36 14 36 -97.7739 135.6143 21.3874 82.8629 -43.7489 -157.9758 99.7389 -134.7357 -18.9962 -80.8979 44.6275 160.367 179.3582 -0.6313 0.0029 -179.9866 89.9901 -33.8327 -147.8218 -90.0089 146.1683 32.1791 179.9716 -0.2798 -0.0294 179.7191 179.9928 0.3278 -0.0061 -179.6712 178.3006 -60.9565 58.6888 -54.8792 65.8637 -174.4911 58.2471 178.99 -61.3648 -63.5765 57.4959 177.807 170.4719 -68.4558 51.8553 56.6547 177.7271 -61.9619 -179.9806 -0.0772 0.0089 179.9123 179.9949 -0.1619 0.0054 179.8486 -0.0232 179.9765 -179.9336 0.0662 -0.0054 179.9471 -179.8598 0.0927 0.0394 179.9379 -179.6979 0.2006 0.0303 -179.891 179.6805 -0.2408 0.0232 -179.976 -179.9765 0.0242 -0.0089 179.9903 -179.9614 0.0378 -0.0154 179.9436 -179.9139 0.0451 -0.0192 -179.9781 179.9021 -0.0568 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 216 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 36 36 36 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= 9870 NPrTT= 49869 LenC2= 8905 LenP2D= 29141. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 7.41D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00130 0.00286 0.00504 0.00610 0.00825 0.01136 0.01739 0.01925 0.02087 0.02122 0.02153 0.02155 0.02157 0.02157 0.02159 0.02160 0.02210 0.02226 0.02233 0.02243 0.02269 0.02322 0.02402 0.02438 0.02456 0.04324 0.04413 0.05272 0.05503 0.05527 0.05612 0.05728 0.05754 0.08463 0.09295 0.09953 0.12579 0.12818 0.13212 0.15722 0.15967 0.15997 0.15999 0.15999 0.16000 0.16001 0.16002 0.16007 0.16029 0.16069 0.16092 0.16211 0.21418 0.21962 0.21979 0.22006 0.22080 0.22126 0.22734 0.23231 0.23882 0.24683 0.24937 0.26011 0.27720 0.31193 0.33546 0.33916 0.34058 0.34158 0.34186 0.34267 0.34299 0.34358 0.34493 0.34795 0.35259 0.35268 0.35282 0.35316 0.35371 0.35432 0.35482 0.35632 0.35639 0.35917 0.37356 0.39341 0.41740 0.42688 0.43500 0.44403 0.44853 0.45697 0.46487 0.46781 0.47182 0.47464 0.49816 0.54682 0.57430 0.58763 RFO step: Lambda=-7.75086166D-08. 1 2 3 0.00154928 0.00000115 0.00000000 0.00000081 0.00000023 0.00000023 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 2.73824 2.80627 2.68417 2.80503 2.61659 2.61430 2.98896 2.09436 2.08608 2.08518 2.08060 2.92316 2.08557 2.08958 2.69882 2.70298 2.08969 2.08516 2.08748 2.66089 2.06527 2.66438 2.07037 2.64562 2.06433 2.64373 2.06381 2.67233 2.06944 2.66903 2.07020 2.67507 2.06469 2.67854 2.06456 2.06713 2.06567 2.06065 2.10025 2.11499 2.07956 2.10109 2.09753 1.94521 1.94934 1.90552 1.88707 1.90464 1.87012 1.94696 1.89877 1.90026 1.89457 1.92262 1.89999 2.00645 1.88706 1.87756 1.92269 1.91321 1.84992 2.11176 2.11445 2.05690 1.95059 1.94778 1.91745 1.88798 1.87227 1.88499 2.10632 2.10830 2.06856 2.10879 2.11131 2.06140 2.10653 2.03126 2.14502 2.10731 2.03280 2.14300 2.11272 2.07734 2.09311 2.10852 2.08158 2.09304 2.09058 2.07596 2.11662 2.09035 2.07605 2.11678 2.07307 2.10501 2.10510 2.07402 2.10486 2.10430 -1.76019 2.41010 0.34512 1.25343 -0.85946 -2.92444 1.52860 -2.59860 -0.60782 -1.48389 0.67210 2.66288 -2.91695 0.23833 0.09263 -3.03527 1.40399 -0.68546 -2.75377 -1.63046 2.56326 0.49496 -3.04616 0.12408 -0.01148 -3.12443 3.04617 -0.10851 0.01281 3.14133 -3.01159 -0.91965 1.15916 -0.86273 1.22920 -2.97518 1.16577 -3.02548 -0.94667 -1.13158 0.98516 3.07545 3.01468 -1.15177 0.93851 0.98553 3.10227 -1.09063 -3.11813 0.02611 0.01021 -3.12873 3.11787 0.03983 -0.01045 -3.08849 -0.00807 3.13734 3.13093 -0.00684 0.00853 -3.12180 3.08834 -0.04199 0.00553 -3.12882 3.11655 -0.01779 -0.00817 3.12910 -3.13583 0.00143 0.00572 -3.14037 -3.13973 -0.00264 -0.00593 3.14016 3.12432 -0.01277 -0.00090 -3.13849 3.13327 -0.00432 0.00220 3.13979 -3.13496 0.00262 -0.00006 0.00001 -0.00001 -0.00006 -0.00006 -0.00005 0.00005 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00002 -0.00005 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00003 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00000 0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00004 0.00002 0.00003 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 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0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00008 0.00009 -0.00016 -0.00021 0.00000 0.00004 0.00022 -0.00002 -0.00003 -0.00001 -0.00001 -0.00002 0.00000 -0.00005 0.00000 -0.00003 -0.00004 -0.00001 0.00000 -0.00004 -0.00001 0.00000 -0.00003 -0.00001 -0.00002 -0.00003 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00003 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00005 0.00007 -0.00004 0.00000 -0.00001 -0.00002 0.00011 0.00003 0.00011 -0.00012 -0.00015 0.00001 -0.00013 0.00020 0.00011 -0.00001 -0.00011 -0.00005 -0.00008 0.00007 -0.00001 -0.00002 0.00003 0.00002 -0.00013 0.00013 0.00000 0.00001 -0.00004 0.00006 -0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00003 -0.00002 0.00011 -0.00008 0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00004 -0.00004 0.00004 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00003 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00006 0.00012 0.00002 0.00072 0.00077 0.00067 0.00146 0.00143 0.00148 0.00079 0.00076 0.00081 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0.00007 -0.00005 -0.00004 0.00009 -0.00004 -0.00003 0.00009 -0.00006 0.00005 -0.00001 -0.00003 0.00004 -0.00001 -0.00004 -0.00109 -0.00115 -0.00122 0.00015 0.00009 0.00003 0.00126 0.00131 0.00138 0.00001 0.00006 0.00012 -0.00073 -0.00135 0.00055 -0.00007 -0.00070 -0.00083 -0.00090 -0.00071 -0.00084 -0.00091 0.00049 0.00061 0.00050 0.00061 -0.00049 -0.00054 -0.00049 -0.00053 -0.00076 -0.00051 -0.00081 -0.00055 -0.00030 -0.00060 -0.00085 -0.00060 -0.00090 0.00144 0.00136 0.00143 0.00139 0.00132 0.00139 0.00136 0.00128 0.00136 -0.00042 -0.00033 0.00017 0.00027 0.00047 0.00009 -0.00012 -0.00051 -0.00006 0.00003 -0.00015 -0.00006 -0.00004 -0.00013 0.00034 0.00026 -0.00010 -0.00009 -0.00023 -0.00021 0.00009 0.00005 0.00014 0.00010 -0.00011 0.00002 -0.00019 -0.00007 0.00016 0.00003 0.00024 0.00011 -0.00029 -0.00034 -0.00030 -0.00036 0.00029 0.00035 0.00033 0.00039 2.73803 2.80631 2.68409 2.80478 2.61650 2.61426 2.98920 2.09439 2.08610 2.08518 2.08061 2.92307 2.08555 2.08957 2.69879 2.70288 2.08966 2.08516 2.08748 2.66089 2.06527 2.66444 2.07034 2.64567 2.06431 2.64374 2.06379 2.67236 2.06941 2.66900 2.07018 2.67504 2.06467 2.67855 2.06455 2.06714 2.06566 2.06066 2.10031 2.11506 2.07949 2.10111 2.09758 1.94530 1.94951 1.90566 1.88698 1.90441 1.87001 1.94676 1.89903 1.90051 1.89464 1.92243 1.89980 2.00624 1.88716 1.87762 1.92279 1.91320 1.84990 2.11167 2.11450 2.05694 1.95050 1.94788 1.91757 1.88791 1.87225 1.88494 2.10635 2.10835 2.06849 2.10876 2.11147 2.06129 2.10652 2.03134 2.14494 2.10729 2.03284 2.14298 2.11265 2.07746 2.09307 2.10850 2.08165 2.09299 2.09053 2.07605 2.11658 2.09032 2.07614 2.11671 2.07311 2.10500 2.10506 2.07406 2.10485 2.10427 -1.76128 2.40895 0.34390 1.25358 -0.85937 -2.92442 1.52986 -2.59728 -0.60644 -1.48388 0.67216 2.66300 -2.91768 0.23699 0.09318 -3.03534 1.40329 -0.68630 -2.75467 -1.63117 2.56243 0.49405 -3.04567 0.12469 -0.01098 -3.12381 3.04567 -0.10904 0.01233 3.14079 -3.01234 -0.92016 1.15834 -0.86328 1.22890 -2.97578 1.16493 -3.02608 -0.94757 -1.13014 0.98652 3.07688 3.01607 -1.15046 0.93990 0.98689 3.10355 -1.08927 -3.11856 0.02578 0.01038 -3.12846 3.11834 0.03992 -0.01058 -3.08900 -0.00813 3.13737 3.13078 -0.00691 0.00849 -3.12193 3.08868 -0.04173 0.00542 -3.12891 3.11633 -0.01800 -0.00807 3.12915 -3.13569 0.00153 0.00561 -3.14035 -3.13993 -0.00270 -0.00578 3.14019 3.12457 -0.01266 -0.00119 -3.13883 3.13297 -0.00468 0.00249 3.14014 -3.13463 0.00302 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000014 0.006986 0.001549 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.594623e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 3 5 6 4 10 11 4 18 19 20 21 7 22 23 8 9 24 25 26 12 27 13 28 14 29 15 30 16 31 16 32 17 33 17 34 35 36 1.449 1.485 1.4204 1.4844 1.3846 1.3834 1.5817 1.1083 1.1039 1.1034 1.101 1.5469 1.1036 1.1058 1.4282 1.4304 1.1058 1.1034 1.1046 1.4081 1.0929 1.4099 1.0956 1.4 1.0924 1.399 1.0921 1.4141 1.0951 1.4124 1.0955 1.4156 1.0926 1.4174 1.0925 1.0939 1.0931 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 3 3 5 4 4 10 1 1 1 4 4 18 2 2 2 3 3 20 1 1 1 7 7 22 1 1 8 5 5 5 24 24 25 6 6 12 6 6 13 2 2 14 2 2 15 8 8 16 9 9 16 10 10 17 11 11 17 12 12 13 14 14 15 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 5 6 6 10 11 11 4 18 19 18 19 19 3 20 21 20 21 21 7 22 23 22 23 23 8 9 9 24 25 26 25 26 26 12 27 27 13 28 28 14 29 29 15 30 30 16 31 31 16 32 32 17 33 33 17 34 34 13 35 35 15 36 36 118.0665 120.3353 121.1803 119.15 120.3838 120.1795 111.4524 111.689 109.178 108.1213 109.1278 107.1499 111.5526 108.7914 108.877 108.551 110.1579 108.8615 114.9611 108.1208 107.5762 110.1621 109.6191 105.9924 120.995 121.1489 117.8517 111.7606 111.5995 109.8617 108.173 107.2732 108.0022 120.6833 120.7967 118.5198 120.8245 120.9691 118.1098 120.6951 116.3828 122.9005 120.7397 116.471 122.7847 121.0499 119.0231 119.9266 120.809 119.2657 119.9221 119.7812 118.9439 121.2735 119.7683 118.9489 121.2823 118.778 120.6084 120.6131 118.8324 120.5996 120.5676 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 5 5 5 6 6 6 3 3 3 6 6 6 3 3 5 5 10 10 10 11 11 11 4 4 11 11 4 4 10 10 1 1 1 18 18 18 19 19 19 1 1 1 22 22 22 23 23 23 1 1 9 9 1 1 8 8 6 6 27 27 6 6 28 28 2 2 29 29 2 2 30 30 8 8 31 31 9 9 32 32 10 10 33 33 11 11 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 4 4 4 4 4 4 10 10 10 10 11 11 11 11 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 4 18 19 4 18 19 7 22 23 7 22 23 8 9 8 9 3 20 21 3 20 21 14 29 14 29 15 30 15 30 2 20 21 2 20 21 2 20 21 24 25 26 24 25 26 24 25 26 12 27 12 27 13 28 13 28 16 31 16 31 16 32 16 32 17 33 17 33 17 34 17 34 13 35 13 35 12 35 12 35 15 36 15 36 14 36 14 -100.8515 138.0888 19.774 71.8163 -49.2434 -167.5582 87.5823 -148.8886 -34.8254 -85.0205 38.5086 152.5718 -167.1287 13.6555 5.3076 -173.9082 80.4429 -39.2741 -157.7793 -93.4187 146.8642 28.3591 -174.5322 7.1091 -0.6577 -179.0164 174.5325 -6.2169 0.7342 179.9849 -172.5511 -52.6921 66.4147 -49.4309 70.4281 -170.465 66.7939 -173.3471 -54.2402 -64.8346 56.4454 176.2101 172.7282 -65.9918 53.7728 56.4668 177.7468 -62.4886 -178.6559 1.4961 0.585 -179.263 178.6407 2.2822 -0.599 -176.9575 -0.4624 179.7565 179.389 -0.3921 0.4886 -178.8661 176.9488 -2.4059 0.3167 -179.2681 178.5654 -1.0194 -0.4679 179.2842 -179.67 0.082 0.3276 -179.9301 -179.8933 -0.151 -0.3399 179.9178 179.0106 -0.7318 -0.0517 -179.8223 179.5231 -0.2474 0.1259 179.8965 -179.6202 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.17389999999995 AuxInfo=1/0/N:7,5,16,17,12,13,14,15,8,9,10,11,4,3,6,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3/rA:36NNCCCC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s1;s5;s6;s6;s2;s2;s8;s9;s10;s11;s12s13;s14s15;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.746506 0.000000 1.449355 2.466189 0.000000 2.444500 1.481945 1.521631 0.000000 1.449226 4.627948 2.499671 3.372037 0.000000 1.410683 4.544476 2.482078 3.220843 2.481985 0.000000 2.431854 4.960650 3.377796 3.633824 1.516500 3.189348 0.000000 2.429677 5.855120 3.757258 4.457881 2.842094 1.394850 3.289869 0.000000 2.429787 4.407225 2.842238 3.329228 3.757287 1.394961 4.426216 2.416031 0.000000 4.496535 1.329623 3.218902 2.411299 5.605490 4.998629 6.039856 6.361340 4.480999 0.000000 4.475475 1.329774 3.218987 2.411237 5.026230 5.510276 5.265642 6.754489 5.583958 2.348206 0.000000 3.705365 6.832552 4.897970 5.484644 4.236822 2.415923 4.570929 1.394829 2.789699 7.144233 7.854942 0.000000 3.705441 5.641339 4.236945 4.614314 4.897974 2.416000 5.446133 2.789731 1.394818 5.536501 6.874386 2.415936 0.000000 5.792506 2.344486 4.435491 3.695229 6.833215 6.350150 7.283718 7.724955 5.790385 1.387575 2.753669 8.498799 6.788483 0.000000 5.775510 2.344415 4.435236 3.695093 6.353907 6.770351 6.638712 8.059908 6.701816 2.753387 1.387584 9.119364 7.944484 2.408877 0.000000 4.200436 6.742028 5.089994 5.548948 5.089937 2.789753 5.505609 2.416000 2.415961 6.792147 7.906783 1.394874 1.394850 8.089134 9.068591 0.000000 6.333869 2.708375 4.931129 4.190320 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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|36 H 1S|2S 1.15905 0.83118 0.80672 0.71418 0.93513 0.95983 1.21563 0.05997 0.03415 0.42098 1.15918 0.83097 0.85051 0.62115 1.03384 1.03465 1.05001 0.08112 -0.02949 0.35739 1.17424 0.81421 0.73311 0.63570 0.81427 0.97158 0.88627 0.07604 0.27892 0.10068 1.17431 0.81403 0.74302 0.65799 0.73289 0.97869 0.94161 0.03353 0.26868 0.09998 1.17425 0.81425 0.73534 0.62826 0.97054 0.77611 0.92091 0.23060 0.06175 0.10272 1.17435 0.81406 0.77080 0.24470 0.89283 0.89830 0.81348 -0.13563 -0.14811 0.17836 1.17420 0.81433 0.72726 0.67312 0.92557 0.93334 0.87559 0.20701 0.22469 0.11377 1.17426 0.81408 0.74858 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0.23283 0.51948 0.24083 0.50951 0.20631 0.50961 0.20656 0.51781 0.23097 0.51124 0.19524 10.0061 0.8849 -0.2524 10.0484 -34.4929 -75.9602 -103.2427 -5.4712 2.5482 0.8947 36.7390 -4.7282 -32.0107 -5.4712 2.5482 0.8947 197.3745 -22.2237 3.3019 18.1237 -21.8633 0.8414 9.0554 1.2143 1.9266 -8.2553 -3735.6740 -1289.0849 -252.2821 -32.4726 122.6880 -12.3617 19.6612 -19.0358 9.7921 -918.4873 -1047.7540 -296.1907 7.6177 3.8049 -2.6782 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.17389999999995 AuxInfo=1/0/N:7,5,16,17,12,13,14,15,8,9,10,11,4,3,6,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3/rA:36NNCCCC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s1;s5;s6;s6;s2;s2;s8;s9;s10;s11;s12s13;s14s15;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.804782 0.000000 1.449014 2.535749 0.000000 2.505556 1.484359 1.581692 0.000000 1.485015 4.771192 2.515898 3.470244 0.000000 1.420402 4.468615 2.489215 3.174581 2.531193 0.000000 2.556727 5.045146 3.376407 3.700153 1.546868 3.376799 0.000000 2.479199 5.756254 3.792979 4.370094 2.927333 1.428155 3.475257 0.000000 2.483002 4.331099 2.907158 3.353736 3.845170 1.430358 4.690754 2.448316 0.000000 4.484593 1.384639 3.246932 2.474432 5.686962 4.847609 6.151130 6.192995 4.290271 0.000000 4.681866 1.383429 3.382856 2.488872 5.343802 5.582500 5.453659 6.822784 5.625365 2.399382 0.000000 3.765724 6.684696 4.947629 5.383029 4.333648 2.464684 4.799369 1.408080 2.815469 6.912667 7.863891 0.000000 3.771523 5.516526 4.313909 4.604951 4.998449 2.469935 5.738082 2.820540 1.409928 5.290926 6.860514 2.432636 0.000000 5.784815 2.419984 4.459863 3.768609 6.933277 6.202202 7.408544 7.568110 5.576896 1.400003 2.794807 8.264193 6.505394 0.000000 5.941181 2.418601 4.561183 3.777485 6.649640 6.800844 6.830051 8.099264 6.674716 2.794635 1.399004 9.086879 7.854828 2.438902 0.000000 4.286583 6.598608 5.174768 5.496284 5.211173 2.866313 5.798099 2.456941 2.454102 6.542338 7.895979 1.414139 1.412391 7.813105 8.994374 0.000000 6.424688 2.810192 5.017761 4.290918 7.364853 7.078845 7.715567 8.439571 6.665530 2.435694 2.436264 9.277093 7.711968 1.415589 1.417425 8.969678 0.000000 2.124839 2.689464 1.108289 2.195565 3.365396 2.747859 4.411160 4.155934 2.674663 2.918743 3.676995 5.125002 4.029715 4.033905 4.621312 5.092821 4.779070 0.000000 2.090261 2.837720 1.103909 2.205592 2.556294 3.388572 3.404912 4.569141 3.957030 3.730860 3.240810 5.826358 5.365874 4.742854 4.361463 6.174585 5.017367 1.780011 0.000000 2.695886 2.115673 2.197684 1.103428 3.847678 2.835468 4.029048 3.944093 2.752744 2.630444 3.324532 4.738116 3.814083 4.009570 4.502162 4.699852 4.787530 2.579219 3.100653 0.000000 2.824354 2.114958 2.216801 1.101009 3.347926 3.639307 3.136074 4.604271 4.126005 3.347467 2.602795 5.707855 5.334954 4.521850 3.991886 6.032763 4.790454 3.105127 2.508321 1.793117 0.000000 2.107787 5.754163 3.366264 4.432726 1.103637 2.674778 2.188074 2.634627 4.041839 6.556476 6.403373 3.955354 5.000519 7.820020 7.689663 4.982680 8.336645 4.022475 3.475758 4.662018 4.390397 0.000000 2.102308 4.803953 2.605109 3.731957 1.105760 3.374386 2.182689 3.946520 4.538196 5.768942 5.158628 5.338231 5.789289 6.884400 6.372943 6.137682 7.159505 3.396081 2.179407 4.360744 3.609810 1.764414 0.000000 2.892384 4.407771 3.238874 3.214717 2.209961 3.877794 1.105814 4.251581 5.017208 5.641255 4.621607 5.554498 6.159196 6.819016 5.987706 6.400244 6.978995 4.343933 3.141543 3.715914 2.414139 3.114733 2.525435 0.000000 2.827232 5.333547 3.808954 3.900677 2.206123 3.186982 1.103421 2.980799 4.462498 6.341939 5.907093 4.146791 5.308502 7.668056 7.305598 5.193082 8.102223 4.780892 4.114225 3.930647 3.371735 2.589590 3.110537 1.789268 0.000000 3.489975 6.023328 4.327420 4.741339 2.184981 4.302942 1.104647 4.196158 5.676033 7.175728 6.290600 5.479424 6.676180 8.392648 7.636167 6.608659 8.607919 5.344517 4.176144 5.126831 4.111366 2.486427 2.534647 1.780024 1.786390 0.000000 2.733562 6.228124 4.158276 4.775790 2.582777 2.198251 2.903680 1.092895 3.450952 6.853605 7.144245 2.155604 3.912989 8.231340 8.478154 3.433419 8.974830 4.714609 4.734609 4.517025 4.786483 2.087532 3.627915 3.855365 2.401227 3.404997 0.000000 2.743118 3.654456 2.594466 3.002012 4.218249 2.204316 5.133680 3.453797 1.095591 3.396673 4.970965 3.909568 2.154955 4.604169 5.880889 3.430247 5.738593 2.027499 3.620361 2.532027 3.970523 4.590913 4.700047 5.273907 5.071807 6.153984 4.379579 0.000000 4.237892 2.110646 3.235241 2.616216 5.596108 4.288427 6.150806 5.596518 3.484277 1.092396 3.363058 6.148831 4.332897 2.194259 3.885237 5.630208 3.445990 2.754346 3.981723 2.365449 3.623012 6.343839 5.838635 5.807872 6.201766 7.221188 6.381229 2.572377 0.000000 4.593162 2.110341 3.465269 2.641241 4.961003 5.642564 4.857404 6.761270 5.948971 3.363740 1.092122 7.906625 7.231492 3.885414 2.191938 8.127644 3.445930 4.039605 3.128298 3.589844 2.314793 6.057221 4.721196 3.916645 5.395891 5.583299 6.917583 5.453770 4.217547 0.000000 4.639681 7.681247 5.911004 6.332655 4.953284 3.449166 5.255454 2.162905 3.910529 7.966854 8.820042 1.095099 3.428548 9.328754 10.078122 2.178122 10.319654 6.159860 6.727990 5.699435 6.545258 4.425038 5.979634 6.102401 4.509756 5.773768 2.461208 5.004595 7.215902 8.789308 0.000000 4.647864 5.799216 4.947174 5.127222 5.966248 3.455889 6.730390 3.915949 2.167531 5.311626 7.176526 3.429124 1.095502 6.382467 8.025001 2.176834 7.689043 4.477040 6.005604 4.294826 5.963352 6.021025 6.684931 7.065891 6.323130 7.701548 5.008442 2.462031 4.260906 7.687043 4.339856 0.000000 6.475281 3.399218 5.219330 4.625670 7.722999 6.722171 8.285445 8.077022 5.895840 2.152740 3.886940 8.631559 6.652021 1.092586 3.441253 8.014081 2.191676 4.626913 5.593714 4.694820 5.464258 8.538959 7.715827 7.766899 8.485918 9.296554 8.834554 4.875305 2.522489 4.976875 9.707989 6.349687 0.000000 6.723917 3.397653 5.373630 4.638896 7.262765 7.689164 7.342192 8.952006 7.670637 3.886709 2.151844 10.003069 8.884851 3.440971 1.092520 9.988533 2.193375 5.523178 5.007027 5.436136 4.667537 8.324262 6.884254 6.424294 7.893182 8.045122 9.243145 6.908746 4.976582 2.519468 10.967437 9.093001 4.365728 0.000000 5.380433 7.542725 6.242698 6.499216 6.277006 3.960189 6.813640 3.448019 3.446343 7.384233 8.865881 2.184403 2.182877 8.603768 9.923931 1.093879 9.818471 6.106736 7.254622 5.639126 7.041093 5.990907 7.212942 7.429197 6.141284 7.589503 4.331974 4.329377 6.413601 9.136328 2.517454 2.515940 8.709623 10.938381 0.000000 7.482484 3.903288 6.062612 5.383756 8.412695 8.131306 8.778340 9.503965 7.661432 3.429755 3.429925 10.316974 8.663252 2.184976 2.186293 9.954534 1.093106 5.762030 6.010272 5.861563 5.864890 9.378146 8.155711 8.022645 9.186001 9.647945 10.053509 6.695580 4.362459 4.361668 11.368727 8.562525 2.539218 2.540638 10.772562 0.000000 0.8299213 0.2434134 0.1966123 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= 203 203 203 203 205 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 9870 NPrTT= 49869 LenC2= 8901 LenP2D= 29000. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 8.07D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 203 203 203 203 203 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -691.015111772223 -691.076327920080 -0.061216147857 -691.134183638697 -0.057855718617 -690.243889598085 0.890294040612 -691.249117365025 -1.005227766940 -691.281279076167 -0.032161711142 -691.296283048482 -0.015003972316 -691.297056137645 -0.000773089163 -691.297220204212 -0.000164066568 -691.297332813702 -0.000112609489 -691.297341721935 -0.000008908233 -691.297342065414 -0.000000343479 -691.297365883694 -0.000023818280 -691.297366154704 -0.000000271011 -691.297365618951 0.000000535753 -691.297366216181 -0.000000597230 -691.297366241273 -0.000000025092 -691.297366241837 -0.000000000564 -691.297366241934 -0.000000000097 -691.297366241922 0.000000000012 -691.297366241908 0.000000000013 -691.297366242 21 6.889233380161e+02 -3.890618758892e+03 1.359076908692e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953186. IVT= 150910 IEndB= 150910 NGot= 402653184 MDV= 166264559 LenX= 166264559 LenY= 166220854 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.93671595e+00 3.48137935e-01 -9.92991491e-02 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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005405529 -0.013334621 0.016876849 -0.048241432 0.012878523 -0.019177981 -0.011873418 0.012535148 0.011900552 0.008468072 -0.003988692 -0.015484343 0.005349521 0.010360916 -0.001221148 0.022373244 0.019675446 0.005934194 -0.005123488 0.014116316 -0.008036415 -0.022020224 0.006590268 -0.004066271 0.003614053 -0.021359849 -0.003274730 0.010684205 -0.038898140 0.007457243 0.029782222 0.027295992 0.005947353 -0.004449840 0.002214779 -0.000176191 0.001182940 -0.006201235 -0.000019726 -0.001780771 -0.015549828 0.002100174 0.006079375 0.014676920 0.001194249 -0.012381493 -0.013272860 -0.003393571 0.020526530 -0.005912273 0.003334617 -0.002037082 -0.010398912 -0.000458429 0.000678676 0.007481851 0.001522549 -0.005375145 -0.004006935 0.000815466 -0.002018550 0.005140936 0.000662133 -0.006863413 -0.003349974 0.001500696 0.005710924 -0.000744025 0.004631318 0.006433396 0.000151791 -0.003376122 -0.004593960 -0.003652446 -0.002001625 -0.001797924 0.007083711 -0.002091395 0.003062576 0.006465398 0.001163573 0.007586812 0.001338920 0.002761440 -0.004634766 -0.003061289 -0.001880208 -0.002367113 0.004944417 -0.001769007 -0.005198174 0.002422070 -0.000646657 0.001640711 -0.005862383 0.000095469 -0.000760217 -0.005312937 -0.000027988 0.002143916 0.004979637 -0.000196919 -0.004130354 -0.004090215 -0.001224851 0.004924661 -0.001356427 0.000625703 0.048241432 0.010589629 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -691.316447873209 -691.316477530375 -0.000029657166 -691.316476984756 0.000000545619 -691.316477449412 -0.000000464656 -691.316477659281 -0.000000209869 -691.316477701156 -0.000000041875 -691.316477701882 -0.000000000725 -691.316477701908 -0.000000000027 -691.316477701906 0.000000000002 -691.316477702 9 6.877176164216e+02 -3.857502290029e+03 1.343359385127e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953186. IVT= 150910 IEndB= 150910 NGot= 402653184 MDV= 166264559 LenX= 166264559 LenY= 166220854 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.257438 -14.146603 -10.125104 -10.124024 -10.097036 -10.087850 -10.086972 -10.086753 -10.079763 -10.056289 -10.045859 -10.009065 -10.003991 -10.001860 -10.000321 -9.995868 -9.993968 -1.093021 -0.991985 -0.923730 -0.882915 -0.871126 -0.842586 -0.802169 -0.781177 -0.771367 -0.764412 -0.741999 -0.718094 -0.683033 -0.651217 -0.645854 -0.627883 -0.622075 -0.603390 -0.596352 -0.578287 -0.572548 -0.566284 -0.551022 -0.534762 -0.529615 -0.508532 -0.507023 -0.496664 -0.494694 -0.488695 -0.485442 -0.471783 -0.468758 -0.464200 -0.437034 -0.431779 -0.429111 -0.417618 -0.415461 -0.411106 -0.396767 -0.360069 -0.324398 -0.281084 -0.253129 -0.220448 -0.136664 -0.124174 -0.098976 -0.090907 -0.062531 -0.053298 -0.045728 -0.043053 -0.022942 -0.021499 -0.014582 -0.009918 -0.000754 0.002238 0.007438 0.008510 0.012098 0.022747 0.028480 0.037245 0.045761 0.049993 0.050440 0.057747 0.067335 0.072574 0.083921 0.084929 0.102911 0.104212 0.109082 0.115644 0.117206 0.121783 0.135557 0.142698 0.149666 0.152470 0.155884 0.161986 0.164230 0.176683 0.181301 0.191545 0.193747 0.201496 0.204092 0.205059 0.209764 0.219300 0.223482 0.229318 0.238696 0.250603 0.256961 0.260921 0.265366 0.268697 0.281293 0.283945 0.291204 0.294545 0.305850 0.312620 0.316370 0.322338 0.336417 0.340500 0.347268 0.352842 0.366088 0.374455 0.388925 0.402565 0.423250 0.428302 0.440439 0.455015 0.466584 0.477346 0.497324 0.512167 0.527049 0.530036 0.546576 0.565213 0.575519 0.621490 0.627204 0.630749 0.699427 0.741021 0.745346 0.750770 0.768788 0.778413 0.786285 0.806531 0.826868 0.838519 0.850732 0.862958 0.880165 0.886514 0.910652 0.919074 0.929107 0.944605 0.973093 0.984862 0.993658 1.004898 1.011276 1.031440 1.042919 1.047759 1.094838 1.131405 1.147476 1.163805 1.182339 1.204966 1.218794 1.237616 1.327196 1.365511 1.407400 1.456410 22.147086 22.200556 22.299987 22.370040 22.386065 22.415693 22.456759 22.460744 22.467793 22.476744 22.530346 22.538151 22.548064 22.590460 22.681325 31.276023 31.436833 22.045726 22.046992 15.955581 15.955462 15.956755 15.955776 15.954852 15.954963 15.957942 15.957285 15.958875 15.954753 15.955691 15.954536 15.955533 15.956947 15.955826 1.907579 1.793817 1.579946 1.692402 1.519491 1.577869 1.491468 1.616130 1.614563 1.583608 1.594996 1.497773 1.443265 1.174519 1.398731 1.422504 1.438383 1.390608 1.212041 1.248040 1.281066 1.218252 1.235720 1.213501 1.343022 1.196982 1.117673 1.349328 1.393036 1.377651 1.209492 1.226558 1.225391 1.202944 1.150185 1.338620 1.051317 1.162311 1.165089 1.387579 1.389413 1.315295 1.138649 1.538504 1.674856 1.450674 1.366444 1.530558 1.703038 1.474971 1.464101 1.209929 1.415418 1.290724 1.575271 1.394485 1.366305 1.294848 1.290368 1.310785 1.274144 1.363774 1.461770 1.478985 1.446377 1.311154 1.101612 1.234874 1.158243 1.125138 1.352900 1.098500 1.360342 1.314682 1.223942 1.263026 1.206549 1.362374 1.637375 1.694266 1.441665 1.294694 1.133670 1.349566 1.440480 1.447134 1.895903 1.681799 1.608820 1.611695 1.714393 1.512731 1.476814 1.800708 1.580679 1.673217 1.824028 1.681071 1.908269 1.783454 1.621877 2.004504 1.873866 1.794547 1.754234 2.057117 1.796682 1.889487 2.038374 1.666004 1.992780 1.721246 2.100848 1.938003 1.786035 1.958117 2.203486 2.129858 1.932198 1.990382 2.259742 1.903994 2.901879 1.674972 1.969396 2.231422 2.184715 2.181218 2.004314 3.119559 1.988406 1.932480 1.861445 2.287900 2.717196 2.509000 2.599324 2.888749 2.924690 2.800057 2.787938 2.847613 2.848572 2.846697 2.796393 2.596354 2.939376 2.977756 2.820438 2.988656 2.865442 2.945002 2.880232 2.751214 2.828029 2.694141 2.605406 2.653373 2.695035 2.581218 2.701575 2.629314 2.661329 2.651129 2.918226 2.810576 2.773941 2.933662 2.834060 2.766979 3.422208 2.832076 2.919124 4.074782 57.404238 57.408847 57.404383 57.408986 57.401937 57.404822 57.399745 57.405121 57.397857 57.393475 57.382769 57.390424 57.385839 57.397267 57.381625 80.072013 80.070114 6.877176164216D+02 PT3467.800S 2017-06-14T18:53:11.000+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 35 36 N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.136823 0.010665 -0.485018 -0.444721 -0.414716 0.496875 -0.668877 -0.362373 -0.350419 -0.143760 -0.145974 -0.252180 -0.255379 -0.192528 -0.194436 -0.243412 -0.149718 0.273938 0.258467 0.306761 0.263129 0.255615 0.223763 0.192553 0.261975 0.243691 0.255332 0.206385 0.295205 0.294669 0.248864 0.239692 0.284182 0.283826 0.251218 0.293527 1.00000 -10.08785 -10.08697 -10.08675 -10.07976 -10.05629 -10.04586 -10.00906 -10.00399 -10.00186 -10.00032 -9.99587 -9.99397 -1.09302 -0.99199 -0.92373 -0.88292 -0.87113 -0.84259 -0.80217 -0.78118 -0.77137 -0.76441 -0.74200 -0.71809 -0.68303 -0.65122 -0.64585 -0.62788 -0.62208 -0.60339 -0.59635 -0.57829 -0.57255 -0.56628 -0.55102 -0.53476 -0.52961 -0.50853 -0.50702 -0.49666 -0.49469 -0.48869 -0.48544 -0.47178 -0.46876 -0.46420 -0.43703 -0.43178 -0.42911 -0.41762 -0.41546 -0.41111 -0.39677 -0.36007 -0.32440 -0.28108 -0.25313 -0.22045 -0.13666 -0.12417 -0.09898 -0.09091 -0.06253 -0.05330 -0.04573 -0.04305 -0.02294 -0.02150 -0.01458 -0.00992 -0.00075 0.00224 0.00744 0.00851 0.01210 0.02275 0.02848 0.03724 0.04576 0.04999 0.05044 0.05775 0.06734 0.07257 0.08392 0.08493 0.10291 0.10421 0.10908 0.11564 0.11721 0.12178 0.13556 0.14270 0.14967 0.15247 0.15588 0.16199 0.16423 0.17668 0.18130 0.19154 0.19375 0.20150 0.20409 0.20506 0.20976 0.21930 0.22348 0.22932 0.23870 0.25060 0.25696 0.26092 0.26537 0.26870 0.28129 0.28394 0.29120 0.29454 0.30585 0.31262 0.31637 0.32234 0.33642 0.34050 0.34727 0.35284 0.36609 0.37445 0.38892 0.40256 0.42325 0.42830 0.44044 0.45502 0.46658 0.47735 0.49732 0.51217 0.52705 0.53004 0.54658 0.56521 0.57552 0.62149 0.62720 0.63075 0.69943 0.74102 0.74535 0.75077 0.76879 0.77841 0.78628 0.80653 0.82687 0.83852 0.85073 0.86296 0.88017 0.88651 0.91065 0.91907 0.92911 0.94460 0.97309 0.98486 0.99366 1.00490 1.01128 1.03144 1.04292 1.04776 1.09484 1.13140 1.14748 1.16380 1.18234 1.20497 1.21879 1.23762 1.32720 1.36551 1.40740 1.45641 22.14709 22.20056 22.29999 22.37004 22.38606 22.41569 22.45676 22.46074 22.46779 22.47674 22.53035 22.53815 22.54806 22.59046 22.68132 31.27602 31.43683 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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|36 H 1S|2S 1.15912 0.83114 0.80998 0.73087 0.93093 0.95377 1.19769 0.06107 0.05646 0.41720 1.15929 0.83097 0.84596 0.67804 1.00922 1.00677 1.04579 0.07939 0.03110 0.36376 1.17431 0.81422 0.73374 0.64728 0.80071 0.97050 0.86771 0.07211 0.25388 0.10270 1.17436 0.81410 0.73995 0.67121 0.74076 0.96191 0.92668 0.04119 0.24969 0.10605 1.17433 0.81425 0.73459 0.64319 0.96070 0.75879 0.91169 0.21473 0.06119 0.11167 1.17441 0.81411 0.76639 0.31073 0.88493 0.87692 0.80656 -0.10968 -0.13658 0.15720 1.17424 0.81438 0.72594 0.68603 0.91911 0.91864 0.87315 0.20699 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0.50868 0.20393 0.50900 0.20843 0.51387 0.24217 0.51488 0.24920 0.50632 0.21701 0.50624 0.21703 0.51323 0.23628 0.50757 0.20468 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.148233 -0.050296 -0.437169 -0.425896 -0.385132 0.455005 -0.656162 -0.355256 -0.340971 -0.118945 -0.119441 -0.226484 -0.229421 -0.183947 -0.182341 -0.245444 -0.151814 0.248896 0.247854 0.298236 0.253517 0.250565 0.226183 0.194784 0.246207 0.248439 0.243863 0.201931 0.287395 0.282561 0.243958 0.235911 0.276669 0.276732 0.250489 0.287753 1.00000 3.48086923e+00 4.06070501e-01 -1.82769309e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.8475 1.0321 -0.4646 8.9196 -35.5158 -74.0004 -103.3081 -5.6366 2.8176 -1.2482 35.4256 -3.0590 -32.3667 -5.6366 2.8176 -1.2482 188.5490 -15.8984 7.0898 10.7063 -23.8875 -11.6829 6.0972 4.3684 5.1933 -15.1640 -3655.7722 -1410.6759 -284.8150 -7.0377 145.3323 2.4810 6.0544 0.3156 11.3203 -913.0080 -1019.0818 -323.1326 -16.7182 12.8189 7.8831 0 -691.3164777 4.317E-9 2.985E-5 26.3380891,-2.2742722,-24.0638169,-4.1906591,2.0948069,-0.9279849 C01 [X(C15H19N2)] 3.4898541 0.2861747 -0.1458433 @ 0.000067248 -0.000014342 -0.000035243 0.000017164 0.000002288 0.000060059 -0.000131993 0.000021539 0.000033600 0.000121193 -0.000062968 -0.000038353 -0.000012321 0.000008547 0.000003026 -0.000038449 -0.000055852 0.000016757 -0.000002093 -0.000032842 0.000029867 0.000063111 0.000011409 0.000009365 0.000024344 0.000092584 0.000016313 -0.000056859 0.000075347 -0.000021782 -0.000069839 -0.000025264 -0.000014716 -0.000035083 0.000015827 -0.000018586 -0.000008671 -0.000036287 -0.000014813 0.000019027 -0.000021502 0.000011973 0.000016758 0.000018272 0.000009056 0.000017390 0.000004187 0.000002639 -0.000017197 -0.000007270 -0.000007482 0.000016597 0.000007500 0.000005013 0.000022193 -0.000003624 0.000006353 -0.000009912 0.000015872 -0.000013674 -0.000025649 0.000000717 0.000002971 0.000016239 -0.000001043 0.000003237 -0.000009287 0.000011439 0.000000401 -0.000007306 -0.000004756 0.000001876 0.000000041 0.000016446 -0.000005777 0.000008338 0.000005045 -0.000011229 -0.000012217 -0.000007040 -0.000008863 -0.000005979 -0.000012481 -0.000015380 0.000013621 -0.000005607 -0.000007298 0.000012456 -0.000007149 -0.000001414 0.000007265 -0.000012137 -0.000005688 -0.000008574 0.000005728 -0.000008686 0.000009092 0.000006255 0.000000163 0.000004145 -0.000012783 0.000004612 -0.000000107 -0.000001366 -0.000005926 -0.000004686 0.000005313 0.000017628 208.17389999999995 AuxInfo=1/0/N:7,5,16,17,12,13,14,15,8,9,10,11,4,3,6,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3/rA:36NNCCCC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s1;s5;s6;s6;s2;s2;s8;s9;s10;s11;s12s13;s14s15;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000084415 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C15H19N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 208.17389999999995 1 1 AuxInfo=1/0/N:7,5,16,17,12,13,14,15,8,9,10,11,4,3,6,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3/rA:36NNCCCC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s1;s5;s6;s6;s2;s2;s8;s9;s10;s11;s12s13;s14s15;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18742.inp" -scrdir="/scratch/" chk=000084415-Freq.chk nprocshared=4 mem=3GB #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 000084415 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000135 0.000036 0.082719 0.028855 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.173157e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1135.1088357810 208 484 208 61 61 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 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.17389999999995 AuxInfo=1/0/N:7,5,16,17,12,13,14,15,8,9,10,11,4,3,6,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3/rA:36NNCCCC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s1;s5;s6;s6;s2;s2;s8;s9;s10;s11;s12s13;s14s15;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.804782 0.000000 1.449015 2.535749 0.000000 2.505556 1.484359 1.581692 0.000000 1.485015 4.771192 2.515898 3.470244 0.000000 1.420401 4.468615 2.489215 3.174581 2.531192 0.000000 2.556727 5.045146 3.376407 3.700153 1.546868 3.376798 0.000000 2.479198 5.756254 3.792979 4.370094 2.927333 1.428154 3.475257 0.000000 2.483002 4.331099 2.907159 3.353736 3.845171 1.430359 4.690754 2.448316 0.000000 4.484593 1.384639 3.246931 2.474431 5.686962 4.847609 6.151130 6.192994 4.290271 0.000000 4.681866 1.383429 3.382855 2.488872 5.343802 5.582500 5.453659 6.822784 5.625365 2.399381 0.000000 3.765723 6.684696 4.947629 5.383029 4.333647 2.464684 4.799368 1.408080 2.815469 6.912666 7.863891 0.000000 3.771523 5.516526 4.313909 4.604950 4.998449 2.469935 5.738082 2.820539 1.409928 5.290925 6.860513 2.432636 0.000000 5.784816 2.419984 4.459863 3.768609 6.933277 6.202201 7.408544 7.568109 5.576895 1.400003 2.794807 8.264192 6.505393 0.000000 5.941181 2.418601 4.561183 3.777485 6.649640 6.800844 6.830050 8.099263 6.674717 2.794635 1.399004 9.086878 7.854828 2.438903 0.000000 4.286582 6.598608 5.174768 5.496283 5.211172 2.866313 5.798099 2.456941 2.454101 6.542337 7.895978 1.414139 1.412391 7.813104 8.994374 0.000000 6.424688 2.810192 5.017761 4.290918 7.364852 7.078845 7.715567 8.439571 6.665530 2.435695 2.436263 9.277093 7.711969 1.415590 1.417425 8.969678 0.000000 2.124840 2.689463 1.108288 2.195565 3.365396 2.747859 4.411160 4.155934 2.674663 2.918743 3.676995 5.125002 4.029715 4.033905 4.621312 5.092821 4.779070 0.000000 2.090262 2.837719 1.103908 2.205592 2.556294 3.388572 3.404912 4.569140 3.957030 3.730859 3.240809 5.826358 5.365874 4.742854 4.361463 6.174584 5.017367 1.780011 0.000000 2.695886 2.115674 2.197684 1.103427 3.847678 2.835467 4.029047 3.944092 2.752744 2.630444 3.324532 4.738115 3.814082 4.009570 4.502162 4.699852 4.787531 2.579218 3.100653 0.000000 2.824355 2.114958 2.216802 1.101009 3.347926 3.639307 3.136074 4.604271 4.126006 3.347467 2.602795 5.707855 5.334955 4.521850 3.991885 6.032763 4.790454 3.105127 2.508322 1.793117 0.000000 2.107787 5.754163 3.366265 4.432727 1.103637 2.674778 2.188074 2.634627 4.041840 6.556476 6.403374 3.955354 5.000519 7.820020 7.689663 4.982680 8.336646 4.022475 3.475759 4.662018 4.390398 0.000000 2.102308 4.803952 2.605109 3.731957 1.105759 3.374385 2.182689 3.946519 4.538196 5.768941 5.158628 5.338231 5.789288 6.884400 6.372943 6.137681 7.159505 3.396080 2.179407 4.360743 3.609810 1.764414 0.000000 2.892385 4.407771 3.238875 3.214717 2.209961 3.877794 1.105814 4.251582 5.017208 5.641255 4.621607 5.554498 6.159196 6.819016 5.987706 6.400244 6.978995 4.343933 3.141543 3.715914 2.414139 3.114734 2.525436 0.000000 2.827231 5.333547 3.808954 3.900677 2.206123 3.186981 1.103421 2.980799 4.462499 6.341938 5.907094 4.146791 5.308502 7.668057 7.305598 5.193082 8.102223 4.780892 4.114225 3.930647 3.371735 2.589590 3.110536 1.789268 0.000000 3.489975 6.023329 4.327420 4.741340 2.184981 4.302942 1.104648 4.196159 5.676034 7.175728 6.290601 5.479424 6.676181 8.392649 7.636167 6.608659 8.607919 5.344517 4.176144 5.126831 4.111367 2.486428 2.534647 1.780024 1.786390 0.000000 2.733561 6.228124 4.158276 4.775790 2.582777 2.198250 2.903679 1.092895 3.450952 6.853604 7.144244 2.155603 3.912989 8.231339 8.478153 3.433418 8.974830 4.714608 4.734609 4.517024 4.786483 2.087532 3.627914 3.855365 2.401227 3.404998 0.000000 2.743118 3.654456 2.594466 3.002012 4.218249 2.204317 5.133679 3.453796 1.095591 3.396673 4.970964 3.909568 2.154954 4.604169 5.880889 3.430247 5.738593 2.027499 3.620361 2.532027 3.970524 4.590913 4.700047 5.273907 5.071807 6.153985 4.379579 0.000000 4.237893 2.110647 3.235241 2.616217 5.596108 4.288427 6.150807 5.596518 3.484277 1.092396 3.363058 6.148831 4.332897 2.194258 3.885237 5.630208 3.445990 2.754346 3.981723 2.365449 3.623013 6.343840 5.838635 5.807873 6.201767 7.221189 6.381229 2.572377 0.000000 4.593162 2.110340 3.465268 2.641241 4.961002 5.642563 4.857404 6.761270 5.948972 3.363740 1.092122 7.906625 7.231492 3.885415 2.191938 8.127644 3.445930 4.039604 3.128297 3.589844 2.314793 6.057221 4.721196 3.916645 5.395891 5.583299 6.917583 5.453770 4.217547 0.000000 4.639681 7.681248 5.911005 6.332656 4.953284 3.449166 5.255453 2.162906 3.910530 7.966854 8.820043 1.095100 3.428548 9.328755 10.078122 2.178123 10.319655 6.159860 6.727990 5.699435 6.545258 4.425038 5.979634 6.102402 4.509756 5.773768 2.461208 5.004596 7.215903 8.789309 0.000000 4.647864 5.799216 4.947175 5.127222 5.966248 3.455890 6.730390 3.915949 2.167530 5.311626 7.176526 3.429125 1.095502 6.382466 8.025001 2.176834 7.689043 4.477041 6.005604 4.294826 5.963352 6.021026 6.684931 7.065892 6.323131 7.701549 5.008442 2.462031 4.260907 7.687043 4.339857 0.000000 6.475281 3.399218 5.219330 4.625670 7.722999 6.722171 8.285445 8.077021 5.895840 2.152740 3.886940 8.631559 6.652021 1.092586 3.441253 8.014081 2.191677 4.626913 5.593714 4.694820 5.464258 8.538960 7.715827 7.766900 8.485918 9.296555 8.834554 4.875305 2.522488 4.976875 9.707990 6.349687 0.000000 6.723917 3.397652 5.373629 4.638896 7.262765 7.689163 7.342191 8.952005 7.670637 3.886709 2.151844 10.003068 8.884850 3.440971 1.092519 9.988533 2.193374 5.523178 5.007027 5.436135 4.667536 8.324262 6.884254 6.424294 7.893182 8.045122 9.243144 6.908746 4.976582 2.519468 10.967437 9.093000 4.365727 0.000000 5.380432 7.542725 6.242698 6.499216 6.277006 3.960189 6.813640 3.448019 3.446343 7.384233 8.865880 2.184404 2.182877 8.603767 9.923930 1.093879 9.818471 6.106736 7.254621 5.639126 7.041093 5.990907 7.212942 7.429198 6.141284 7.589503 4.331974 4.329376 6.413601 9.136328 2.517454 2.515939 8.709623 10.938380 0.000000 7.482485 3.903288 6.062612 5.383756 8.412695 8.131306 8.778340 9.503964 7.661432 3.429755 3.429925 10.316974 8.663252 2.184977 2.186293 9.954533 1.093106 5.762030 6.010272 5.861563 5.864890 9.378147 8.155711 8.022645 9.186001 9.647945 10.053509 6.695580 4.362459 4.361668 11.368728 8.562525 2.539218 2.540638 10.772562 0.000000 C15H19N2(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.17389999999995 AuxInfo=1/0/N:7,5,16,17,12,13,14,15,8,9,10,11,4,3,6,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3/rA:36NNCCCC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s1;s5;s6;s6;s2;s2;s8;s9;s10;s11;s12s13;s14s15;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8299213 0.2434134 0.1966124 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= 9870 NPrTT= 49869 LenC2= 8901 LenP2D= 29000. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 8.07D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 203 203 203 203 203 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -691.048321217058 -691.109953672743 -0.061632455685 -691.161051124050 -0.051097451307 -690.329073657117 0.831977466933 -691.261674889834 -0.932601232717 -691.300923646416 -0.039248756582 -691.315211589743 -0.014287943327 -691.316207646552 -0.000996056809 -691.316362324019 -0.000154677467 -691.316472871805 -0.000110547786 -691.316481702001 -0.000008830196 -691.316482949511 -0.000001247510 -691.316472906545 0.000010042967 -691.316473153197 -0.000000246652 -691.316472714800 0.000000438397 -691.316473181745 -0.000000466945 -691.316473200754 -0.000000019010 -691.316473201578 -0.000000000824 -691.316473201687 -0.000000000109 -691.316473201699 -0.000000000012 -691.316473202 20 6.877176486293e+02 -3.857502290382e+03 1.343359332770e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953534. IVT= 151258 IEndB= 151258 NGot= 402653184 MDV= 166264211 LenX= 166264211 LenY= 166220506 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= 21736 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240812862. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 8.97D-15 1.00D-09 XBig12= 1.01D+04 9.88D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 8.97D-15 1.00D-09 XBig12= 1.31D+03 4.83D+00. 108 vectors produced by pass 2 Test12= 8.97D-15 1.00D-09 XBig12= 4.46D+00 1.96D-01. 108 vectors produced by pass 3 Test12= 8.97D-15 1.00D-09 XBig12= 9.67D-04 3.07D-03. 58 vectors produced by pass 4 Test12= 8.97D-15 1.00D-09 XBig12= 6.63D-08 1.97D-05. 3 vectors produced by pass 5 Test12= 8.97D-15 1.00D-09 XBig12= 3.95D-12 1.34D-07. 1 vectors produced by pass 6 Test12= 8.97D-15 1.00D-09 XBig12= 9.27D-16 1.98D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 494 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 244.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 451.819 -0.395 190.714 5.937 -1.456 92.290 1446.952 -55.749 385.774 -30.207 1.351 157.140 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2378.100S 2017-06-14T19:03:17.000+02:00 -14.25744 -14.14660 -10.12510 -10.12402 -10.09704 -10.08785 -10.08697 -10.08675 -10.07976 -10.05629 -10.04586 -10.00907 -10.00399 -10.00186 -10.00032 -9.99587 -9.99397 -1.09302 -0.99199 -0.92373 -0.88292 -0.87113 -0.84259 -0.80217 -0.78118 -0.77137 -0.76441 -0.74200 -0.71809 -0.68303 -0.65122 -0.64585 -0.62788 -0.62208 -0.60339 -0.59635 -0.57829 -0.57255 -0.56629 -0.55102 -0.53476 -0.52962 -0.50853 -0.50702 -0.49666 -0.49469 -0.48870 -0.48544 -0.47178 -0.46876 -0.46420 -0.43703 -0.43178 -0.42911 -0.41762 -0.41546 -0.41111 -0.39677 -0.36007 -0.32440 -0.28108 -0.25313 -0.22045 -0.13666 -0.12418 -0.09898 -0.09090 -0.06253 -0.05329 -0.04573 -0.04305 -0.02294 -0.02150 -0.01458 -0.00992 -0.00076 0.00224 0.00744 0.00851 0.01210 0.02275 0.02848 0.03724 0.04576 0.04999 0.05044 0.05775 0.06734 0.07258 0.08392 0.08493 0.10291 0.10421 0.10907 0.11564 0.11720 0.12178 0.13555 0.14268 0.14967 0.15249 0.15589 0.16199 0.16423 0.17668 0.18130 0.19154 0.19374 0.20148 0.20408 0.20505 0.20976 0.21930 0.22348 0.22932 0.23869 0.25060 0.25696 0.26093 0.26536 0.26870 0.28129 0.28395 0.29121 0.29455 0.30585 0.31260 0.31636 0.32233 0.33642 0.34052 0.34727 0.35285 0.36609 0.37445 0.38893 0.40257 0.42325 0.42831 0.44044 0.45502 0.46659 0.47735 0.49732 0.51218 0.52706 0.53004 0.54658 0.56520 0.57553 0.62150 0.62720 0.63075 0.69942 0.74102 0.74534 0.75077 0.76879 0.77841 0.78628 0.80653 0.82687 0.83851 0.85073 0.86295 0.88016 0.88651 0.91065 0.91906 0.92910 0.94460 0.97309 0.98486 0.99366 1.00490 1.01127 1.03144 1.04291 1.04776 1.09483 1.13140 1.14747 1.16381 1.18234 1.20497 1.21879 1.23762 1.32719 1.36551 1.40741 1.45642 22.14709 22.20055 22.29999 22.37004 22.38607 22.41569 22.45676 22.46074 22.46779 22.47674 22.53035 22.53815 22.54806 22.59046 22.68132 31.27602 31.43683 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.148294 -0.050248 -0.437191 -0.425847 -0.385114 0.455076 -0.656158 -0.355253 -0.341011 -0.118985 -0.119494 -0.226471 -0.229398 -0.183940 -0.182300 -0.245459 -0.151816 0.248895 0.247870 0.298229 0.253499 0.250561 0.226184 0.194785 0.246205 0.248436 0.243867 0.201926 0.287389 0.282561 0.243951 0.235901 0.276673 0.276724 0.250497 0.287751 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 N N C C C C C C C C C C C C C C C -0.148294 -0.050248 0.059573 0.125881 0.091632 0.455076 0.033268 -0.111386 -0.139085 0.168404 0.163067 0.017480 0.006503 0.092733 0.094424 0.005037 0.135935 1.00000 3.48048060e+00 3.86170498e-01 -1.39300408e-01 4.51818602e+02 -3.95079786e-01 1.90713805e+02 5.93700018e+00 -1.45626804e+00 9.22899644e+01 -6.8203 -1.4123 -0.0006 -0.0004 0.0005 6.1174 22.0962 29.5464 48.5073 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.7046 29.3633 48.4048 65.7779 94.2722 107.3105 113.3768 196.9096 205.4331 250.3507 264.7865 298.3615 385.6148 391.5730 400.2078 408.6543 413.8657 467.7880 502.4505 519.1280 533.6892 595.5826 613.2196 641.6327 679.8948 690.8353 724.8160 759.6468 765.2525 785.6418 794.5553 812.1056 815.5531 846.1807 886.1512 894.6197 921.1046 954.1913 965.3024 977.6931 978.8729 994.1364 1007.5029 1008.2829 1009.3952 1032.5828 1042.8830 1051.3235 1073.2714 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