Gaussian 09 GINC-KIMIK2033 CBGUSER 000114415 EM64L-G09RevD.01 29-Aug-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 202.1445999999999 0 1 AuxInfo=1/0/N:16,9,10,13,14,11,12,7,8,15,4,5,6,3,1,2/E:(2,3)(4,5)(6,7)(8,9)(11,12)(15,16)/CRV:4.3,5.3,6.3,7.3,10.3,13.3/rA:37OONCCC3CCCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s2s5;s4;s5;s6;s6;s11;s12;s13s14;s15;s4;s5;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s1;s2;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16216.inp" -scrdir="/scratch/" chk=000114415.chk nprocshared=4 mem=7GB #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 000114415 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 16 7 33 8 34 4 5 6 7 9 17 8 10 18 11 12 19 20 21 22 23 24 25 26 27 28 13 29 14 30 15 31 15 32 16 35 36 37 1.4231 0.9725 1.4231 0.9724 1.4495 1.4612 1.3988 1.5267 1.5231 1.097 1.5268 1.523 1.097 1.4008 1.4007 1.0954 1.094 1.0954 1.0936 1.0959 1.0951 1.0959 1.0957 1.0951 1.0959 1.3949 1.087 1.3949 1.0871 1.3948 1.0867 1.3949 1.0868 1.4914 1.0953 1.0954 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 7 8 4 4 5 3 3 3 7 7 9 3 3 3 8 8 10 3 3 11 1 1 1 4 4 19 2 2 2 5 5 21 4 4 4 23 23 24 5 5 5 26 26 27 6 6 13 6 6 14 11 11 15 12 12 15 13 13 14 15 15 15 35 35 36 1 2 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 33 34 5 6 6 7 9 17 9 17 17 8 10 18 10 18 18 11 12 12 4 19 20 19 20 20 5 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 13 29 29 14 30 30 15 31 31 15 32 32 14 16 16 35 36 37 36 37 37 107.5389 107.5271 118.3659 121.2322 120.3989 109.6129 108.8003 111.31 111.2398 108.6694 107.1986 109.6177 108.8001 111.1026 111.2405 108.8021 107.2661 120.4264 120.405 119.1686 109.3463 108.3858 106.5781 111.5327 112.634 108.1627 109.3448 108.3984 106.4877 111.5357 112.666 108.2027 111.2715 112.7265 110.4261 108.3001 107.0475 106.8067 111.2436 112.7354 110.438 108.2907 107.0691 106.8028 120.4188 120.7782 118.803 120.4189 120.825 118.756 119.9936 119.3083 120.698 119.9923 119.3162 120.6914 120.0078 119.9898 120.0024 111.1552 111.1388 110.0655 106.9857 108.6957 108.6989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 33 33 33 34 34 34 5 5 5 6 6 6 4 4 4 6 6 6 4 4 5 5 3 3 3 9 9 9 17 17 17 3 3 3 7 7 7 17 17 17 3 3 3 10 10 10 18 18 18 3 3 3 8 8 8 18 18 18 3 3 12 12 3 3 11 11 6 6 29 29 6 6 30 30 11 11 31 31 12 12 32 32 13 13 13 14 14 14 1 1 1 2 2 2 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 7 7 7 8 8 8 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 4 19 20 5 21 22 7 9 17 7 9 17 8 10 18 8 10 18 11 12 11 12 1 19 20 1 19 20 1 19 20 23 24 25 23 24 25 23 24 25 2 21 22 2 21 22 2 21 22 26 27 28 26 27 28 26 27 28 13 29 13 29 14 30 14 30 15 31 15 31 15 32 15 32 14 16 14 16 13 16 13 16 35 36 37 35 36 37 60.6366 -61.1409 -177.3521 60.5914 -61.1967 -177.4138 119.9305 -118.2281 -0.319 -60.6959 61.1455 179.0546 118.6818 -119.4731 -1.6039 -60.6973 61.1479 179.0171 90.0001 -89.9597 -90.6389 89.4013 -178.178 -58.3164 63.5261 61.454 -178.6844 -56.842 -56.3327 63.5289 -174.6286 52.6515 -69.2443 171.382 173.4981 51.6023 -67.7714 -67.8285 170.2757 50.902 -178.1704 -58.2922 63.6277 61.4583 -178.6636 -56.7436 -56.4936 63.3845 -174.6955 52.4647 -69.4049 171.2122 173.3175 51.4479 -67.935 -67.8063 170.3241 50.9412 -179.962 -0.0072 -0.0017 179.953 179.9697 -0.0696 0.0095 179.9702 -0.0007 -179.9036 -179.9563 0.1407 -0.0148 179.8814 -179.9763 -0.0801 -0.0046 -179.9895 179.897 -0.088 0.0123 179.9972 -179.8824 0.1025 -149.7034 -30.6605 89.8148 30.3116 149.3546 -90.1702 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 200 222 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 47985 LenC2= 8932 LenP2D= 29504. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 6.22D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00207 0.00334 0.00414 0.00436 0.00448 0.00526 0.00882 0.01061 0.01386 0.01458 0.01634 0.01727 0.02072 0.02113 0.02149 0.02158 0.02163 0.02177 0.02341 0.02367 0.03738 0.04549 0.04975 0.05081 0.05230 0.05523 0.05548 0.05747 0.05798 0.05832 0.05872 0.05897 0.06048 0.06210 0.07177 0.07242 0.11775 0.11977 0.13762 0.14027 0.15518 0.15657 0.15953 0.15996 0.15998 0.16001 0.16004 0.16008 0.16021 0.16031 0.16051 0.16065 0.16177 0.16412 0.16807 0.19142 0.19561 0.20183 0.21188 0.21999 0.22066 0.22703 0.23079 0.24655 0.24978 0.25182 0.28797 0.29531 0.30139 0.30845 0.32082 0.32333 0.33531 0.33913 0.34084 0.34146 0.34151 0.34185 0.34199 0.34204 0.34215 0.34271 0.34285 0.34318 0.34491 0.34592 0.34747 0.35027 0.35189 0.35282 0.35599 0.35810 0.38186 0.40444 0.41967 0.41993 0.42284 0.43030 0.45841 0.46206 0.46482 0.47557 0.48335 0.52886 0.52953 RFO step: Lambda=-1.54900854D-07. 1 2 3 0.00162730 0.00000258 0.00000000 0.00000219 0.00000036 0.00000036 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 A64 A65 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 2.78188 1.87273 2.78178 1.87275 2.81710 2.81694 2.68785 2.94700 2.91309 2.10484 2.94684 2.91314 2.10488 2.69534 2.69580 2.09983 2.08160 2.09979 2.08170 2.08693 2.08326 2.08654 2.08696 2.08332 2.08662 2.66415 2.06730 2.66386 2.06727 2.67901 2.07394 2.67938 2.07405 2.87076 2.08776 2.08743 2.09385 1.90348 1.90335 2.00779 2.13783 2.13755 1.96059 1.99893 1.83808 1.95456 1.84480 1.85227 1.96154 1.99851 1.83780 1.95425 1.84508 1.85203 2.12200 2.12187 2.03930 1.95707 1.94247 1.81475 1.91111 1.94187 1.89422 1.95695 1.94240 1.81468 1.91164 1.94152 1.89426 1.93197 1.95794 1.90018 1.88129 1.90377 1.88756 1.93188 1.95794 1.90054 1.88138 1.90348 1.88749 2.11744 2.09057 2.07490 2.11748 2.08995 2.07522 2.12458 2.07517 2.08322 2.12453 2.07550 2.08291 2.04258 2.12067 2.11978 1.94572 1.94667 1.94382 1.88273 1.87014 1.87095 1.12415 -1.02336 -3.05928 1.12078 -1.02727 -3.06317 1.55372 -2.47400 -0.44589 -1.59179 0.66368 2.69178 1.54709 -2.48057 -0.45316 -1.59058 0.66494 2.69236 0.69869 -2.43976 -2.44711 0.69763 -2.89115 -0.72606 1.36781 1.11375 -3.00435 -0.91048 -0.89564 1.26945 -2.91987 1.05325 -1.04893 -3.13742 -2.97148 1.20953 -0.87896 -0.96666 -3.06883 1.12586 -2.88825 -0.72294 1.37111 1.11667 -3.00121 -0.90716 -0.89244 1.27287 -2.91627 1.05189 -1.05033 -3.13896 -2.97214 1.20882 -0.87981 -0.96729 -3.06951 1.12504 -3.12744 0.04009 0.01114 -3.10451 -3.13004 0.04691 0.01456 -3.09168 -0.02894 3.13505 3.08695 -0.03226 -0.02367 -3.14152 3.08285 -0.03500 0.01972 -3.10301 3.13883 0.01609 0.00622 3.12897 3.12398 -0.03646 -2.63641 -0.53059 1.55892 0.52487 2.63070 -1.56298 0.00004 -0.00001 0.00006 -0.00001 -0.00005 -0.00007 0.00000 -0.00001 0.00000 -0.00001 0.00005 -0.00003 0.00001 -0.00002 -0.00005 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00007 0.00001 -0.00007 0.00004 -0.00002 0.00000 -0.00003 0.00000 0.00001 0.00004 -0.00005 0.00001 0.00000 -0.00003 0.00004 0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00004 0.00001 0.00000 -0.00001 0.00004 0.00000 0.00003 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00003 0.00003 0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00002 -0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00001 0.00002 0.00001 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00001 -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 -0.00001 0.00000 0.00000 0.00000 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-0.00016 -0.00012 0.00008 0.00014 -0.00009 -0.00003 0.00008 -0.00005 0.00002 -0.00004 0.00003 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00005 0.00005 -0.00008 -0.00004 0.00002 0.00000 0.00440 0.00428 0.00420 0.00544 0.00578 0.00561 -0.00217 -0.00230 -0.00235 0.00061 0.00048 0.00043 0.00101 0.00055 0.00113 -0.00177 -0.00223 -0.00165 -0.00074 -0.00088 0.00224 0.00211 0.00037 0.00041 0.00045 0.00041 0.00045 0.00049 0.00052 0.00056 0.00060 -0.00046 -0.00057 -0.00047 -0.00041 -0.00052 -0.00042 -0.00045 -0.00056 -0.00046 -0.00034 -0.00055 -0.00041 0.00002 -0.00019 -0.00005 -0.00026 -0.00047 -0.00033 -0.00143 -0.00153 -0.00124 -0.00188 -0.00198 -0.00169 -0.00191 -0.00201 -0.00172 -0.00019 -0.00020 -0.00006 -0.00007 0.00014 0.00017 0.00001 0.00005 0.00007 -0.00012 0.00008 -0.00011 0.00003 0.00001 0.00000 -0.00002 -0.00002 0.00011 0.00017 0.00031 -0.00003 -0.00016 -0.00001 -0.00014 -0.00055 -0.00053 -0.00055 -0.00040 -0.00039 -0.00041 2.78196 1.87267 2.78192 1.87271 2.81698 2.81692 2.68787 2.94702 2.91304 2.10484 2.94692 2.91305 2.10488 2.69531 2.69574 2.09983 2.08163 2.09980 2.08169 2.08691 2.08324 2.08658 2.08693 2.08336 2.08662 2.66419 2.06734 2.66388 2.06730 2.67904 2.07395 2.67939 2.07406 2.87071 2.08777 2.08745 2.09385 1.90353 1.90346 2.00789 2.13811 2.13718 1.96075 1.99891 1.83810 1.95437 1.84487 1.85222 1.96136 1.99849 1.83800 1.95405 1.84495 1.85241 2.12226 2.12157 2.03935 1.95690 1.94249 1.81485 1.91129 1.94173 1.89423 1.95671 1.94245 1.81475 1.91149 1.94173 1.89435 1.93211 1.95798 1.90009 1.88128 1.90373 1.88751 1.93203 1.95778 1.90041 1.88146 1.90362 1.88740 2.11740 2.09065 2.07485 2.11750 2.08991 2.07525 2.12458 2.07516 2.08323 2.12450 2.07552 2.08292 2.04259 2.12066 2.11977 1.94577 1.94672 1.94374 1.88269 1.87016 1.87095 1.12855 -1.01908 -3.05508 1.12623 -1.02149 -3.05756 1.55155 -2.47630 -0.44824 -1.59118 0.66415 2.69221 1.54810 -2.48003 -0.45203 -1.59235 0.66271 2.69071 0.69794 -2.44064 -2.44487 0.69973 -2.89079 -0.72566 1.36826 1.11415 -3.00390 -0.90999 -0.89512 1.27001 -2.91926 1.05279 -1.04950 -3.13789 -2.97189 1.20901 -0.87938 -0.96711 -3.06939 1.12540 -2.88858 -0.72349 1.37070 1.11669 -3.00140 -0.90721 -0.89269 1.27240 -2.91659 1.05047 -1.05185 -3.14020 -2.97402 1.20684 -0.88150 -0.96920 -3.07152 1.12332 -3.12763 0.03989 0.01108 -3.10458 -3.12990 0.04708 0.01457 -3.09163 -0.02887 3.13492 3.08703 -0.03237 -0.02364 -3.14151 3.08285 -0.03502 0.01970 -3.10290 3.13900 0.01640 0.00620 3.12881 3.12397 -0.03661 -2.63696 -0.53112 1.55837 0.52447 2.63031 -1.56339 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000018 0.008671 0.001627 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.885003e-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 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 16 7 33 8 34 4 5 6 7 9 17 8 10 18 11 12 19 20 21 22 23 24 25 26 27 28 13 29 14 30 15 31 15 32 16 35 36 37 1.4721 0.991 1.4721 0.991 1.4907 1.4907 1.4223 1.5595 1.5415 1.1138 1.5594 1.5416 1.1139 1.4263 1.4266 1.1112 1.1015 1.1112 1.1016 1.1044 1.1024 1.1042 1.1044 1.1024 1.1042 1.4098 1.094 1.4097 1.094 1.4177 1.0975 1.4179 1.0975 1.5191 1.1048 1.1046 1.108 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 7 8 4 4 5 3 3 3 7 7 9 3 3 3 8 8 10 3 3 11 1 1 1 4 4 19 2 2 2 5 5 21 4 4 4 23 23 24 5 5 5 26 26 27 6 6 13 6 6 14 11 11 15 12 12 15 13 13 14 15 15 15 35 35 36 1 2 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 33 34 5 6 6 7 9 17 9 17 17 8 10 18 10 18 18 11 12 12 4 19 20 19 20 20 5 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 13 29 29 14 30 30 15 31 31 15 32 32 14 16 16 35 36 37 36 37 37 109.0614 109.054 115.0381 122.4889 122.4727 112.3335 114.5301 105.314 111.9882 105.6995 106.1271 112.3879 114.5063 105.2981 111.9703 105.7152 106.1135 121.5818 121.5745 116.8435 112.1321 111.2952 103.9776 109.4983 111.261 108.5308 112.1251 111.2911 103.9734 109.529 111.2408 108.5332 110.6935 112.182 108.8722 107.7902 109.0781 108.1495 110.6885 112.1815 108.8927 107.7953 109.0613 108.1453 121.3201 119.7807 118.8829 121.3227 119.7455 118.9014 121.7297 118.8984 119.3597 121.7267 118.9176 119.3418 117.0314 121.5053 121.4542 111.4814 111.5359 111.3724 107.8726 107.1512 107.1975 -DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 33 33 33 34 34 34 5 5 5 6 6 6 4 4 4 6 6 6 4 4 5 5 3 3 3 9 9 9 17 17 17 3 3 3 7 7 7 17 17 17 3 3 3 10 10 10 18 18 18 3 3 3 8 8 8 18 18 18 3 3 12 12 3 3 11 11 6 6 29 29 6 6 30 30 11 11 31 31 12 12 32 32 13 13 13 14 14 1 1 1 2 2 2 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 7 7 7 8 8 8 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 4 19 20 5 21 22 7 9 17 7 9 17 8 10 18 8 10 18 11 12 11 12 1 19 20 1 19 20 1 19 20 23 24 25 23 24 25 23 24 25 2 21 22 2 21 22 2 21 22 26 27 28 26 27 28 26 27 28 13 29 13 29 14 30 14 30 15 31 15 31 15 32 15 32 14 16 14 16 13 16 13 16 35 36 37 35 36 64.4088 -58.6339 -175.2837 64.2162 -58.8584 -175.5068 89.0217 -141.7497 -25.5479 -91.2028 38.0258 154.2276 88.6418 -142.1263 -25.9639 -91.1337 38.0982 154.2606 40.0318 -139.7877 -140.2093 39.9711 -165.6508 -41.6003 78.3696 63.8129 -172.1366 -52.1666 -51.3164 72.7341 -167.2959 60.3465 -60.0992 -179.761 -170.2531 69.3011 -50.3607 -55.3853 -175.8311 64.5071 -165.4843 -41.4216 78.5587 63.9804 -171.9568 -51.9766 -51.1328 72.9299 -167.0898 60.269 -60.1793 -179.8493 -170.2913 69.2603 -50.4097 -55.4217 -175.8701 64.4599 -179.1892 2.2968 0.6385 -177.8755 -179.3382 2.6877 0.8341 -177.1401 -1.6579 179.6249 176.8691 -1.8481 -1.3564 -179.9961 176.6345 -2.0052 1.13 -177.7895 179.8415 0.922 0.3566 179.2767 178.9907 -2.0893 -151.0554 -30.4005 89.3198 30.0729 150.7278 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1445999999999 AuxInfo=1/0/N:16,9,10,13,14,11,12,7,8,15,4,5,6,3,1,2/E:(2,3)(4,5)(6,7)(8,9)(11,12)(15,16)/CRV:4.3,5.3,6.3,7.3,10.3,13.3/rA:37OONCCC3CCCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s2s5;s4;s5;s6;s6;s11;s12;s13s14;s15;s4;s5;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s1;s2;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.980974 0.000000 3.675033 3.685839 0.000000 2.407397 4.692641 1.449503 0.000000 4.699107 2.407411 1.461165 2.499711 0.000000 4.334117 4.330056 1.398809 2.482006 2.481966 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6.031209 6.170480 7.601366 2.561450 2.478396 0.000000 2.040548 6.329074 2.960094 2.211606 4.023834 3.404570 1.101533 5.279122 2.780063 4.755081 3.002234 4.830772 4.235403 5.673286 5.465125 6.793921 3.075756 3.841685 1.796138 0.000000 5.115876 2.142310 2.659829 3.030707 2.196556 3.626309 4.384147 1.111161 3.676540 3.520413 4.927936 3.818654 6.027308 5.170975 6.167434 7.606351 2.474254 2.563466 4.489154 5.179448 0.000000 6.329973 2.040489 2.962165 4.022201 2.211316 3.405999 5.280145 1.101590 4.749620 2.777960 4.831912 3.002549 5.673911 4.235087 5.465353 6.793825 3.839014 3.075463 5.182704 5.895177 1.796194 0.000000 4.006627 5.280624 2.833063 2.190684 3.902718 3.232069 3.525867 3.973218 1.104354 5.263495 3.734890 3.957021 4.726512 4.920672 5.280980 6.627071 2.445237 4.213290 4.363070 3.838087 3.212861 4.320515 0.000000 3.588599 6.287453 2.853119 2.207913 4.288452 2.811033 2.923972 4.918009 1.102413 5.362651 2.588449 3.877163 3.534983 4.573567 4.464334 5.751483 3.083133 4.593749 3.874351 2.705997 4.463067 5.232095 1.782935 0.000000 2.651362 6.214199 3.478943 2.167166 4.599043 4.075453 2.723639 5.060039 1.104151 5.938054 4.150067 5.186849 5.263591 6.123990 6.188833 7.520233 2.479876 4.532541 3.778978 2.953783 4.364232 5.657289 1.798853 1.786838 0.000000 5.291456 4.007522 2.831950 3.906320 2.190658 3.230926 3.982469 3.525634 5.266403 1.104372 3.961434 3.733776 4.925901 4.727312 5.280090 6.599528 4.214451 2.445222 3.224887 4.328475 4.363238 3.836233 5.658145 5.441756 6.045990 0.000000 6.294081 3.589977 2.853249 4.289815 2.207954 2.811043 4.924232 2.923283 5.361797 1.102443 3.881370 2.587931 4.578409 3.536252 4.464084 5.727631 4.592931 3.083075 4.472469 5.237250 3.872962 2.703467 5.437871 5.480315 6.329958 1.783031 0.000000 6.222671 2.653487 3.478870 4.600491 2.167484 4.075293 5.066849 2.723963 5.937300 1.104190 5.190552 4.149732 6.128382 5.264716 6.188517 7.497018 4.531566 2.479690 4.373746 5.662829 3.779844 2.951600 6.041949 6.330177 6.735284 1.798710 1.786848 0.000000 4.006890 6.518628 2.727544 2.858504 4.054329 2.186576 2.792098 5.240785 3.044450 4.478162 1.093967 3.430627 2.161999 3.897425 3.446845 4.723284 3.964795 4.420429 3.234197 2.077644 5.287422 5.474533 3.819826 2.378181 3.733873 4.158291 4.505985 5.561150 0.000000 6.515861 4.008198 2.727150 4.049484 2.858874 2.186405 5.239701 2.790478 4.467877 3.047931 3.430150 1.093954 3.896957 2.162052 3.446929 4.723777 4.414918 3.964973 5.290823 5.472413 3.227891 2.077363 4.145062 4.495675 5.550905 3.823133 2.383119 3.738016 4.350140 0.000000 6.407526 8.219928 4.649661 5.120543 5.886489 3.455459 5.259119 6.874231 4.924515 5.960606 2.165052 3.901549 1.097479 3.418608 2.177130 2.770460 6.208566 6.526298 5.643439 4.465732 7.000856 6.745035 5.396688 3.959639 5.668486 5.700279 5.548923 7.050633 2.468779 4.994307 0.000000 8.218041 6.409337 4.649944 5.883610 5.121449 3.455793 6.874677 5.257943 5.952625 4.928138 3.901726 2.165174 3.418460 1.097538 2.177161 2.769541 6.522821 6.209584 7.006181 6.744480 5.637724 4.465163 5.689919 5.540260 7.042286 5.400776 3.964188 5.672737 4.994915 2.469315 4.334795 0.000000 0.991007 5.796190 4.010053 2.734090 4.405310 5.172299 2.025358 5.195144 3.446215 5.544643 5.414535 6.448885 6.781348 7.631205 7.810509 9.258112 2.447369 3.645115 2.403466 2.875186 4.813261 6.163875 4.202244 4.181936 3.020190 5.375572 6.375999 6.055233 4.753328 6.665955 7.192935 8.583408 0.000000 5.794613 0.991018 4.007862 4.399722 2.732262 5.170535 5.192477 2.025232 5.536078 3.445797 6.447604 5.413295 7.630322 6.780450 7.809145 9.252159 3.637298 2.444179 4.811849 6.160657 2.404598 2.875216 5.364916 6.368513 6.046061 4.201430 4.181885 3.021195 6.666376 4.753066 8.583062 7.193305 5.226197 0.000000 9.332281 8.793746 6.333807 7.304084 7.165276 4.934872 8.056748 7.534595 7.040828 6.997869 4.621715 4.120483 3.434019 2.731735 2.181189 1.104797 8.158744 8.168495 8.342049 7.599360 7.776209 6.861867 6.925834 6.281838 8.016008 7.195830 6.094989 7.873441 5.561473 4.797457 3.765182 2.528599 9.907173 9.500441 0.000000 8.728798 9.396091 6.335201 7.063373 7.406290 4.936130 7.540407 8.054320 6.702923 7.326505 4.126755 4.618305 2.734791 3.433137 2.181735 1.104621 8.057095 8.272662 7.908118 6.873596 8.219779 7.591694 6.824594 5.765082 7.550807 7.296641 6.590165 8.324979 4.814122 5.548958 2.537284 3.760134 9.440727 9.966877 1.786011 0.000000 9.119092 8.970577 6.312133 7.330426 7.093858 4.916354 7.776787 7.780296 7.326286 6.657456 4.359457 4.367775 3.097045 3.098158 2.182277 1.108018 8.268993 8.009465 7.902182 7.211627 8.179608 7.229534 7.457257 6.528629 8.280473 6.602576 5.794288 7.553548 5.164320 5.194162 3.205545 3.213623 9.753712 9.610717 1.780523 1.780912 0.000000 0.6175630 0.3438791 0.2496909 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= 196 197 197 197 198 MxSgAt= 37 MxSgA2= 37. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 47985 LenC2= 8841 LenP2D= 28858. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 6.60D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 198 198 198 198 198 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -711.803170000210 -711.913380360546 -0.110210360336 -712.160498944483 -0.247118583937 -712.170060385341 -0.009561440858 -712.175020604042 -0.004960218701 -712.175548301558 -0.000527697516 -712.175575804304 -0.000027502746 -712.175578345847 -0.000002541544 -712.175618575921 -0.000040230074 -712.175618851617 -0.000000275696 -712.175618847007 0.000000004610 -712.175618894439 -0.000000047431 -712.175618898424 -0.000000003986 -712.175618898545 -0.000000000121 -712.175618898549 -0.000000000003 -712.175618898549 0.000000000000 -712.175618899 16 7.098326631392e+02 -4.004133256493e+03 1.410252659206e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522828. IVT= 143460 IEndB= 143460 NGot= 939524096 MDV= 729183881 LenX= 729183881 LenY= 729142636 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.38507927e-01 3.40416160e-02 1.71175376e-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 37 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001530217 -0.035358696 -0.007584445 0.000938628 0.035297007 0.007240345 0.039261416 0.006679948 0.002819277 -0.024709668 -0.002697615 -0.008025540 -0.027080881 -0.002324052 0.006396028 -0.000768857 -0.000730506 -0.000220430 0.000822962 0.003088175 0.005009718 0.000922249 -0.003559245 -0.005038612 0.009560327 -0.014594725 -0.014316549 0.008787517 0.014118006 0.013748523 -0.004514959 -0.002981911 0.009755242 -0.004788727 0.004157017 -0.009548717 0.003893475 -0.001958108 0.007535859 0.003819838 0.002523732 -0.007266295 -0.015206767 -0.002172229 -0.000813643 -0.008243086 -0.003613835 -0.001117329 0.005915784 0.006618931 0.004599963 0.006057968 -0.006573116 -0.004501403 -0.001701861 0.010013006 0.010046374 -0.004745389 0.000034218 -0.003123932 -0.001431338 -0.010027881 -0.009967746 -0.004913143 -0.000192173 0.003064237 0.000808583 0.005926618 -0.001623883 -0.005933805 -0.000518030 0.001410203 0.002514042 -0.007038569 -0.003089500 0.000889682 -0.005909598 0.001760986 -0.005877148 0.000411349 -0.001471020 0.002416588 0.007030840 0.002865619 0.005969312 -0.000763700 0.002627288 0.005944093 0.000488295 -0.002645801 -0.005001850 -0.001753962 0.004382372 -0.004942232 0.000934633 -0.004608653 0.016641854 -0.000689936 0.000424777 0.016763268 0.001028888 -0.000275287 -0.003611661 0.001206673 -0.005211827 -0.003627358 -0.001909333 0.004983332 -0.006359071 0.005809886 0.001780471 0.039261416 0.009149540 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -712.204084725059 -712.204099639752 -0.000014914693 -712.204099502111 0.000000137641 -712.204099814613 -0.000000312502 -712.204099820739 -0.000000006126 -712.204099823147 -0.000000002407 -712.204099823256 -0.000000000110 -712.204099823251 0.000000000005 -712.204099823279 -0.000000000028 -712.204099823 9 7.085491102410e+02 -3.935708992951e+03 1.376626006643e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522828. IVT= 143460 IEndB= 143460 NGot= 939524096 MDV= 729183881 LenX= 729183881 LenY= 729142636 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= 20503 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 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 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5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13237 0.85947 0.94812 0.90876 0.98583 1.11758 1.32743 0.21895 0.40576 0.52447 1.13237 0.85947 0.94813 0.90874 0.98826 1.11670 1.32589 0.22029 0.40584 0.52297 1.15909 0.83118 0.79699 0.76176 0.92055 0.93688 1.22974 0.01773 0.13463 0.44063 1.17443 0.81408 0.73608 0.55443 0.86631 0.82559 0.87722 0.14864 0.05487 0.05574 1.17443 0.81408 0.73611 0.55424 0.86886 0.82318 0.87710 0.14918 0.05418 0.05591 1.17439 0.81408 0.76093 0.34833 0.82377 0.92425 0.81865 -0.08451 -0.11137 0.11193 1.17447 0.81416 0.74641 0.61176 0.81644 0.84752 0.90472 0.15889 0.14008 0.12325 1.17447 0.81416 0.74638 0.61175 0.82030 0.84406 0.90449 0.16178 0.13730 0.12285 1.17421 0.81429 0.72262 0.70834 0.92831 0.90926 0.88146 0.20437 0.19387 0.17285 1.17421 0.81429 0.72263 0.70841 0.92736 0.90958 0.88203 0.20343 0.19433 0.17379 1.17435 0.81402 0.75024 0.52518 0.92138 0.90159 0.80142 0.06199 0.16944 0.23563 1.17435 0.81402 0.75028 0.52388 0.92130 0.90134 0.80172 0.06012 0.17115 0.23530 1.17440 0.81403 0.75017 0.56112 0.91924 0.90254 0.78858 0.11100 0.15163 0.23525 1.17440 0.81403 0.75016 0.56228 0.91937 0.89890 0.79195 0.11217 0.14854 0.23594 1.17439 0.81409 0.75467 0.38988 0.89481 0.88887 0.79625 -0.12371 -0.17651 0.13994 1.17420 0.81433 0.72344 0.72753 0.87363 0.93099 0.92410 0.15211 0.25271 0.23858 0.51834 0.29186 0.51831 0.29185 0.51497 0.28428 0.51852 0.26320 0.51499 0.28414 0.51850 0.26333 0.50990 0.26978 0.51065 0.24028 0.50701 0.25506 0.50989 0.26972 0.51066 0.24022 0.50702 0.25505 0.51920 0.25853 0.51920 0.25849 0.51683 0.25630 0.51679 0.25675 0.49162 0.17929 0.49161 0.17938 0.51033 0.26778 0.51052 0.26680 0.50762 0.26009 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.428755 -0.428673 -0.229192 -0.107380 -0.107277 0.419548 -0.337702 -0.337545 -0.709600 -0.710061 -0.355240 -0.353465 -0.407953 -0.407730 0.447311 -0.811620 0.189807 0.189841 0.200750 0.218274 0.200871 0.218166 0.220323 0.249071 0.237930 0.220391 0.249115 0.237932 0.222270 0.222314 0.226866 0.226463 0.329090 0.329003 0.221888 0.222680 0.232290 0.00000 4.52185058e-01 1.20429710e-02 2.34462756e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1493 0.0306 0.0596 1.1513 -82.2303 -114.8467 -100.5128 0.1186 -0.1543 1.6970 16.9663 -15.6501 -1.3162 0.1186 -0.1543 1.6970 29.3821 -2.2711 0.9687 -71.4825 1.3395 1.0047 -1.2577 0.8346 0.1569 21.8282 -3131.7593 -2182.3917 -512.4249 -1.5249 -4.4288 -1.7437 94.8192 -4.5001 40.4644 -1032.8123 -714.9504 -406.6878 42.7304 0.7368 -5.8587 0 -712.2040998 4.286E-9 2.781E-5 12.6140403,-11.6354797,-0.9785606,0.0881725,-0.1146881,1.261682 C01 [X(C13H21N1O2)] 0.4521851 0.012043 0.0234463 @ 0.000040367 -0.000018859 -0.000040804 0.000039005 0.000027029 0.000066936 0.000066544 0.000012518 -0.000067042 -0.000015471 0.000047753 0.000053166 -0.000049758 -0.000075072 0.000092430 -0.000046403 0.000014343 0.000010131 -0.000029587 0.000044754 0.000020042 -0.000086193 0.000013458 -0.000067587 -0.000005613 0.000026155 0.000015250 -0.000007196 -0.000032956 0.000006443 0.000025410 0.000035740 -0.000007429 0.000071851 -0.000043565 0.000021245 -0.000005923 -0.000010315 0.000024144 -0.000039144 -0.000010789 0.000001921 -0.000021846 0.000025571 -0.000017064 0.000030584 -0.000001874 0.000003627 -0.000006979 -0.000016267 -0.000003834 0.000028284 0.000012341 -0.000029714 0.000011142 -0.000005230 -0.000001846 -0.000009945 -0.000007664 -0.000004040 0.000019628 -0.000020110 0.000012773 0.000028198 0.000009325 -0.000021716 -0.000000052 -0.000021427 -0.000003045 0.000000138 -0.000000774 0.000007178 0.000003995 -0.000010750 -0.000003123 -0.000003438 0.000012289 -0.000010183 -0.000013767 0.000002166 -0.000025892 -0.000006444 0.000005663 -0.000014851 -0.000003193 -0.000009802 0.000012781 -0.000013676 0.000006101 0.000000589 0.000003642 -0.000006754 -0.000005679 0.000003606 0.000002713 -0.000007022 -0.000007042 -0.000001181 0.000029555 0.000000975 0.000004644 -0.000037848 -0.000005318 -0.000005601 -0.000003544 -0.000004926 -0.000001451 -0.000005222 0.000008548 -0.000002125 -0.000000728 202.1445999999999 AuxInfo=1/0/N:16,9,10,13,14,11,12,7,8,15,4,5,6,3,1,2/E:(2,3)(4,5)(6,7)(8,9)(11,12)(15,16)/CRV:4.3,5.3,6.3,7.3,10.3,13.3/rA:37OONCCC3CCCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s2s5;s4;s5;s6;s6;s11;s12;s13s14;s15;s4;s5;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s1;s2;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000114415 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C13H21NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.1445999999999 0 1 AuxInfo=1/0/N:16,9,10,13,14,11,12,7,8,15,4,5,6,3,1,2/E:(2,3)(4,5)(6,7)(8,9)(11,12)(15,16)/CRV:4.3,5.3,6.3,7.3,10.3,13.3/rA:37OONCCC3CCCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s2s5;s4;s5;s6;s6;s11;s12;s13s14;s15;s4;s5;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s1;s2;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21763.inp" -scrdir="/scratch/" chk=000114415-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 000114415 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000252 0.000066 0.034376 0.012436 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.879933e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1138.3297451440 202 468 202 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 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1445999999999 AuxInfo=1/0/N:16,9,10,13,14,11,12,7,8,15,4,5,6,3,1,2/E:(2,3)(4,5)(6,7)(8,9)(11,12)(15,16)/CRV:4.3,5.3,6.3,7.3,10.3,13.3/rA:37OONCCC3CCCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s2s5;s4;s5;s6;s6;s11;s12;s13s14;s15;s4;s5;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s1;s2;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.244950 0.000000 3.819658 3.819581 0.000000 2.515731 4.498068 1.490746 0.000000 4.502058 2.515512 1.490658 2.515022 0.000000 4.782192 4.782461 1.422348 2.554064 2.553788 0.000000 1.472108 5.457987 2.534000 1.559487 3.347441 3.420558 0.000000 5.458303 1.472056 2.534659 3.344383 1.559399 3.420506 4.522935 0.000000 3.070062 5.554095 2.550848 1.541539 3.793708 3.022398 2.570709 4.271771 0.000000 5.561978 3.071167 2.550458 3.795519 1.541567 3.021928 4.278573 2.570387 5.083560 0.000000 4.785781 6.142760 2.486439 3.088538 3.771615 1.426311 3.475002 4.802552 3.242518 4.089602 0.000000 6.141848 4.786182 2.486563 3.770081 3.087828 1.426557 4.802615 3.474062 4.085884 3.241766 2.430433 0.000000 6.099895 7.211749 3.777647 4.457533 4.958313 2.472339 4.839339 5.860676 4.375280 5.046809 1.409810 2.804196 0.000000 7.210539 6.100622 3.777666 4.956755 4.457362 2.472451 5.861095 4.838115 5.042564 4.376077 2.804328 1.409656 2.418097 0.000000 7.228257 7.228740 4.319392 5.272296 5.271889 2.897043 5.913280 5.912478 5.196294 5.195800 2.469731 2.469734 1.417669 1.417866 0.000000 8.625633 8.621115 5.838292 6.760882 6.752858 4.415971 7.339944 7.338710 6.573836 6.552170 3.865141 3.864963 2.562902 2.562432 1.519142 0.000000 2.648786 3.899188 2.083273 1.113835 2.489203 3.378130 2.147713 2.962857 2.137953 3.950884 4.137398 4.395466 5.493818 5.695023 6.191045 7.694892 0.000000 3.905654 2.647431 2.083000 2.490715 1.113855 3.377886 2.967112 2.147864 3.951361 2.137808 4.397263 4.136793 5.696953 5.493785 6.190815 7.686522 2.181730 0.000000 2.142422 5.117765 2.659455 2.196251 3.035259 3.627760 1.111182 4.386250 3.520586 3.686130 3.821875 4.930749 5.175331 6.031209 6.170481 7.601366 2.561450 2.478396 0.000000 2.040548 6.329074 2.960094 2.211605 4.023834 3.404570 1.101533 5.279122 2.780063 4.755081 3.002233 4.830772 4.235403 5.673286 5.465125 6.793921 3.075755 3.841685 1.796137 0.000000 5.115875 2.142310 2.659829 3.030707 2.196557 3.626309 4.384147 1.111161 3.676539 3.520414 4.927936 3.818654 6.027308 5.170975 6.167435 7.606351 2.474253 2.563467 4.489154 5.179448 0.000000 6.329972 2.040488 2.962165 4.022202 2.211316 3.405999 5.280146 1.101589 4.749620 2.777960 4.831912 3.002549 5.673911 4.235087 5.465354 6.793826 3.839013 3.075463 5.182704 5.895177 1.796194 0.000000 4.006627 5.280624 2.833063 2.190684 3.902719 3.232070 3.525868 3.973218 1.104355 5.263496 3.734890 3.957021 4.726513 4.920673 5.280981 6.627072 2.445237 4.213290 4.363070 3.838087 3.212860 4.320515 0.000000 3.588599 6.287453 2.853119 2.207913 4.288452 2.811034 2.923972 4.918009 1.102412 5.362651 2.588448 3.877163 3.534984 4.573567 4.464335 5.751484 3.083133 4.593749 3.874350 2.705997 4.463067 5.232095 1.782935 0.000000 2.651362 6.214200 3.478944 2.167166 4.599043 4.075453 2.723639 5.060039 1.104152 5.938055 4.150067 5.186850 5.263592 6.123990 6.188833 7.520234 2.479877 4.532542 3.778977 2.953783 4.364232 5.657289 1.798853 1.786838 0.000000 5.291456 4.007522 2.831950 3.906320 2.190657 3.230926 3.982469 3.525634 5.266402 1.104371 3.961434 3.733775 4.925900 4.727311 5.280090 6.599529 4.214450 2.445221 3.224888 4.328475 4.363238 3.836233 5.658146 5.441756 6.045990 0.000000 6.294081 3.589977 2.853249 4.289815 2.207954 2.811043 4.924232 2.923283 5.361797 1.102443 3.881370 2.587931 4.578409 3.536252 4.464085 5.727632 4.592931 3.083074 4.472469 5.237250 3.872963 2.703467 5.437872 5.480315 6.329958 1.783030 0.000000 6.222671 2.653488 3.478870 4.600492 2.167484 4.075293 5.066849 2.723963 5.937300 1.104190 5.190552 4.149731 6.128382 5.264716 6.188518 7.497018 4.531566 2.479690 4.373746 5.662828 3.779845 2.951600 6.041949 6.330177 6.735285 1.798710 1.786847 0.000000 4.006891 6.518628 2.727544 2.858504 4.054329 2.186575 2.792098 5.240785 3.044450 4.478162 1.093967 3.430627 2.161998 3.897425 3.446845 4.723284 3.964795 4.420428 3.234196 2.077644 5.287422 5.474532 3.819827 2.378181 3.733873 4.158291 4.505985 5.561150 0.000000 6.515861 4.008198 2.727150 4.049484 2.858875 2.186405 5.239701 2.790478 4.467876 3.047932 3.430150 1.093953 3.896957 2.162052 3.446929 4.723777 4.414917 3.964973 5.290823 5.472413 3.227891 2.077364 4.145062 4.495675 5.550905 3.823133 2.383120 3.738017 4.350140 0.000000 6.407526 8.219928 4.649661 5.120543 5.886489 3.455459 5.259119 6.874231 4.924514 5.960606 2.165052 3.901549 1.097479 3.418607 2.177130 2.770461 6.208566 6.526298 5.643439 4.465732 7.000856 6.745036 5.396688 3.959639 5.668486 5.700279 5.548923 7.050633 2.468779 4.994306 0.000000 8.218041 6.409336 4.649944 5.883610 5.121450 3.455793 6.874677 5.257943 5.952625 4.928138 3.901727 2.165174 3.418460 1.097538 2.177161 2.769542 6.522820 6.209585 7.006181 6.744480 5.637724 4.465163 5.689920 5.540260 7.042286 5.400775 3.964188 5.672737 4.994914 2.469315 4.334795 0.000000 0.991007 5.796190 4.010053 2.734089 4.405309 5.172299 2.025358 5.195144 3.446216 5.544643 5.414535 6.448884 6.781347 7.631205 7.810509 9.258112 2.447369 3.645115 2.403465 2.875186 4.813261 6.163874 4.202244 4.181936 3.020189 5.375572 6.375998 6.055233 4.753328 6.665954 7.192934 8.583408 0.000000 5.794613 0.991018 4.007862 4.399722 2.732262 5.170535 5.192477 2.025232 5.536077 3.445797 6.447604 5.413294 7.630322 6.780450 7.809145 9.252159 3.637298 2.444178 4.811849 6.160656 2.404598 2.875215 5.364916 6.368512 6.046061 4.201430 4.181885 3.021195 6.666375 4.753066 8.583062 7.193304 5.226196 0.000000 9.332281 8.793745 6.333807 7.304084 7.165276 4.934871 8.056748 7.534595 7.040827 6.997869 4.621715 4.120483 3.434019 2.731735 2.181188 1.104797 8.158744 8.168495 8.342049 7.599360 7.776209 6.861867 6.925834 6.281838 8.016008 7.195830 6.094989 7.873441 5.561473 4.797456 3.765181 2.528598 9.907172 9.500440 0.000000 8.728798 9.396091 6.335201 7.063373 7.406291 4.936130 7.540407 8.054320 6.702922 7.326506 4.126755 4.618306 2.734791 3.433137 2.181735 1.104621 8.057095 8.272662 7.908118 6.873596 8.219779 7.591694 6.824595 5.765082 7.550808 7.296641 6.590165 8.324979 4.814122 5.548957 2.537284 3.760134 9.440727 9.966877 1.786011 0.000000 9.119092 8.970577 6.312133 7.330427 7.093858 4.916354 7.776787 7.780296 7.326286 6.657456 4.359458 4.367775 3.097045 3.098158 2.182277 1.108018 8.268993 8.009466 7.902182 7.211627 8.179608 7.229535 7.457258 6.528629 8.280474 6.602576 5.794289 7.553548 5.164320 5.194162 3.205545 3.213624 9.753712 9.610717 1.780524 1.780912 0.000000 C13H21NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1445999999999 AuxInfo=1/0/N:16,9,10,13,14,11,12,7,8,15,4,5,6,3,1,2/E:(2,3)(4,5)(6,7)(8,9)(11,12)(15,16)/CRV:4.3,5.3,6.3,7.3,10.3,13.3/rA:37OONCCC3CCCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s2s5;s4;s5;s6;s6;s11;s12;s13s14;s15;s4;s5;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s1;s2;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6175629 0.3438791 0.2496909 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= 9591 NPrTT= 47985 LenC2= 8841 LenP2D= 28858. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 6.60D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 198 198 198 198 198 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -711.861261949189 -711.949172791592 -0.087910842404 -712.167650382246 -0.218477590654 -712.188332015026 -0.020681632780 -712.201795598904 -0.013463583878 -712.204010144201 -0.002214545297 -712.204041422145 -0.000031277943 -712.204048453649 -0.000007031505 -712.204076324401 -0.000027870752 -712.204076625045 -0.000000300643 -712.204076663155 -0.000000038110 -712.204076753828 -0.000000090673 -712.204076760952 -0.000000007125 -712.204076761285 -0.000000000332 -712.204076761410 -0.000000000126 -712.204076761375 0.000000000035 -712.204076761 16 7.085491508586e+02 -3.935708999384e+03 1.376626026620e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523168. IVT= 143800 IEndB= 143800 NGot= 402653184 MDV= 192312629 LenX= 192312629 LenY= 192271384 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214390128. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 8.60D-15 1.00D-09 XBig12= 3.64D+02 1.33D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 8.60D-15 1.00D-09 XBig12= 8.91D+01 1.69D+00. 111 vectors produced by pass 2 Test12= 8.60D-15 1.00D-09 XBig12= 3.00D-01 5.17D-02. 111 vectors produced by pass 3 Test12= 8.60D-15 1.00D-09 XBig12= 7.34D-05 1.08D-03. 59 vectors produced by pass 4 Test12= 8.60D-15 1.00D-09 XBig12= 6.33D-09 1.33D-05. 4 vectors produced by pass 5 Test12= 8.60D-15 1.00D-09 XBig12= 6.00D-13 9.12D-08. 1 vectors produced by pass 6 Test12= 8.60D-15 1.00D-09 XBig12= 3.98D-16 2.22D-09. InvSVY: IOpt=1 It= 1 EMax= 4.64D-15 Solved reduced A of dimension 508 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 214.222 -0.179 153.755 -0.486 -5.986 108.450 358.416 -0.287 278.651 -0.732 -29.090 173.013 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2434.400S 2017-08-29T08:20:41.000+02:00 -18.76607 -18.76604 -14.00688 -9.94554 -9.94551 -9.94543 -9.94539 -9.93767 -9.90279 -9.89595 -9.89593 -9.89477 -9.89475 -9.88614 -9.88258 -9.88248 -0.93196 -0.93148 -0.85525 -0.76553 -0.71732 -0.70152 -0.66593 -0.66154 -0.62023 -0.62012 -0.60789 -0.55112 -0.54760 -0.53895 -0.50590 -0.45544 -0.44979 -0.44796 -0.44483 -0.41818 -0.41159 -0.41020 -0.39983 -0.37448 -0.37420 -0.36838 -0.36485 -0.36168 -0.35251 -0.34082 -0.32807 -0.32410 -0.32190 -0.31941 -0.30984 -0.30463 -0.29716 -0.28778 -0.28315 -0.28117 -0.24180 -0.22756 -0.21720 -0.21691 -0.15856 -0.03067 -0.02215 0.02881 0.03231 0.05715 0.07952 0.08021 0.09364 0.10310 0.10610 0.11174 0.11650 0.11915 0.12500 0.12598 0.13783 0.14402 0.15027 0.15540 0.16068 0.16153 0.16880 0.17221 0.17657 0.17994 0.18549 0.19490 0.19654 0.20143 0.20728 0.20944 0.22698 0.23183 0.24427 0.24741 0.25376 0.25735 0.26716 0.27240 0.28021 0.28756 0.29419 0.31380 0.32019 0.33067 0.34013 0.34136 0.34872 0.35167 0.35623 0.36263 0.36847 0.37059 0.37817 0.39813 0.40710 0.40927 0.41555 0.42422 0.43267 0.43431 0.44347 0.45415 0.46582 0.47265 0.49426 0.50099 0.50879 0.51611 0.52839 0.56000 0.56668 0.62147 0.62638 0.64471 0.64666 0.65343 0.67300 0.68351 0.71898 0.74610 0.76200 0.78064 0.78348 0.80430 0.82653 0.85833 0.86826 0.88978 0.89895 0.90099 0.92373 0.93695 0.96190 0.97617 0.97795 0.99508 1.01121 1.02224 1.03648 1.03814 1.05223 1.06231 1.07197 1.08711 1.10512 1.12209 1.14302 1.14723 1.14957 1.15993 1.18447 1.20349 1.21817 1.24731 1.26291 1.29731 1.31336 1.35362 1.41227 1.43269 1.49268 1.59009 1.65961 1.66299 22.32541 22.48534 22.49400 22.56349 22.58746 22.59872 22.62176 22.62815 22.64100 22.66351 22.67102 22.72288 22.80031 31.59420 41.48073 41.48149 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.428762 -0.428685 -0.229482 -0.107373 -0.107269 0.419951 -0.337577 -0.337412 -0.709523 -0.709981 -0.355416 -0.353633 -0.407926 -0.407773 0.447333 -0.811630 0.189773 0.189809 0.200710 0.218238 0.200828 0.218130 0.220299 0.249064 0.237926 0.220364 0.249108 0.237926 0.222323 0.222371 0.226855 0.226468 0.329090 0.329003 0.221891 0.222685 0.232294 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O N C C C C C C C C C C C C C -0.099672 -0.099682 -0.229482 0.082400 0.082540 0.419951 0.081371 0.081546 -0.002234 -0.002583 -0.133093 -0.131262 -0.181070 -0.181305 0.447333 -0.134760 0.00000 4.52081600e-01 7.89843224e-03 2.34057207e-02 2.14221571e+02 -1.78658245e-01 1.53755409e+02 -4.86200940e-01 -5.98573711e+00 1.08449692e+02 -27.2073 -11.7017 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