Gaussian 09 GINC-KIMIK2034 CBGUSER 000175296 EM64L-G09RevD.01 21-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 170.14579999999995 0 1 AuxInfo=1/0/N:13,14,9,7,8,4,10,6,11,12,5,3,2,1/E:(1,2)/CRV:5.3,7.3,9.2,10.3,11.3,14.1/rA:33N1CCCC3CCC3CC3C2C3CCHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4;s5s7;s5;s6;s1s3;s10;s12;s12;s2;s3;s4;s4;s6;s6;s7;s7;s8;s9;s9;s9;s10;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14273.inp" -scrdir="/scratch/" chk=000175296.chk nprocshared=4 mem=7500MB #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 000175296 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 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 9 9 9 10 10 12 12 13 13 13 14 14 14 11 3 5 6 15 4 11 16 7 17 18 8 9 10 19 20 8 21 22 23 24 25 26 12 27 13 14 28 29 30 31 32 33 1.1602 1.552 1.5219 1.5357 1.1001 1.5338 1.4789 1.0952 1.5305 1.0975 1.0975 1.345 1.5034 1.496 1.0976 1.0953 1.4984 1.0967 1.0961 1.0872 1.0938 1.0949 1.0953 1.3466 1.0894 1.5024 1.5055 1.0947 1.0946 1.0949 1.0917 1.0952 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 5 5 6 2 2 2 4 4 11 3 3 3 7 7 17 2 2 8 2 2 2 10 10 19 4 4 4 8 8 21 5 5 7 5 5 5 24 24 25 6 6 12 10 10 13 12 12 12 28 28 29 12 12 12 31 31 32 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 5 6 15 6 15 15 4 11 16 11 16 16 7 17 18 17 18 18 8 9 9 10 19 20 19 20 20 8 21 22 21 22 22 7 23 23 24 25 26 25 26 26 12 27 27 13 14 14 28 29 30 29 30 30 31 32 33 32 33 33 112.8737 110.4099 107.7565 110.1287 107.1331 108.3598 111.4357 110.7408 111.2567 110.6183 107.4119 105.1535 112.7004 110.721 109.2104 109.0915 108.8356 106.0486 122.1579 116.8157 121.0044 110.8141 110.8896 111.6866 108.3888 110.2855 104.561 113.9019 109.6819 108.903 108.1805 109.2969 106.6246 124.3351 119.6383 116.023 110.9231 110.2844 112.0628 108.5753 107.441 107.4046 127.6285 115.1376 117.2272 125.1366 120.4453 114.4159 110.3893 110.45 111.5835 108.7102 107.8136 107.7878 114.872 109.8427 109.7448 107.614 106.4736 108.0401 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A61 A62 1 1 11 11 3 3 21 21 -1 -2 179.9986 estimate D2E/DX2|estimate D2E/DX2 179.9963 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 5 5 5 6 6 6 15 15 15 3 3 6 6 15 15 3 3 3 5 5 5 15 15 15 2 2 2 11 11 11 16 16 16 3 3 3 17 17 17 18 18 18 2 2 9 9 2 2 2 8 8 8 2 2 19 19 20 20 4 4 21 21 22 22 6 6 27 27 10 10 10 14 14 14 10 10 10 13 13 13 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 9 9 10 10 10 10 10 10 8 8 8 8 8 8 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 4 11 16 4 11 16 4 11 16 8 9 8 9 8 9 10 19 20 10 19 20 10 19 20 7 17 18 7 17 18 7 17 18 8 21 22 8 21 22 8 21 22 7 23 7 23 24 25 26 24 25 26 12 27 12 27 12 27 5 23 5 23 5 23 13 14 13 14 28 29 30 28 29 30 31 32 33 31 32 33 43.4704 -80.1165 163.3168 -80.2744 156.1386 39.5719 161.5583 37.9713 -78.5953 -16.2375 162.0744 107.6624 -74.0257 -134.6897 43.6222 -59.5126 60.9063 177.0977 175.1708 -64.4104 51.781 58.2846 178.7034 -65.1052 -55.316 -177.8164 65.7723 68.3405 -54.16 -170.5712 -177.4107 60.0889 -56.3224 38.2883 -83.1095 160.5528 161.699 40.3012 -76.0365 -83.0133 155.5888 39.2511 -0.8361 178.4431 -179.0784 0.2009 65.5231 -54.8013 -174.3979 -116.1443 123.5314 3.9347 -87.5363 93.4392 150.5687 -28.4558 36.6566 -142.3679 -10.2665 170.4307 111.9615 -67.3413 -132.3139 48.3832 179.9974 0.5659 -0.9958 179.5728 120.5911 -119.1547 0.7223 -59.9472 60.307 -179.816 6.6075 -114.8513 126.5075 -172.8819 65.6593 -52.9818 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 185 198 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 33 33 33 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= 7503 NPrTT= 37479 LenC2= 7075 LenP2D= 23840. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.18D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00102 0.00249 0.00336 0.00539 0.00678 0.00732 0.00801 0.01125 0.01248 0.01338 0.01652 0.01657 0.02847 0.03064 0.03341 0.04032 0.04313 0.04631 0.04687 0.04940 0.05527 0.05565 0.05874 0.06202 0.06880 0.07016 0.07047 0.07067 0.07140 0.07227 0.07307 0.07662 0.08119 0.08523 0.09014 0.09441 0.09498 0.11443 0.13018 0.13586 0.15718 0.15928 0.15995 0.15999 0.16002 0.16004 0.16006 0.16012 0.16085 0.16106 0.16255 0.16944 0.18142 0.20335 0.21291 0.22353 0.22551 0.24201 0.25059 0.26235 0.27037 0.28446 0.28692 0.29714 0.30045 0.31882 0.32024 0.32089 0.32250 0.33518 0.33700 0.33955 0.33972 0.34001 0.34068 0.34138 0.34162 0.34202 0.34224 0.34229 0.34261 0.34276 0.34286 0.34347 0.34478 0.34587 0.34736 0.35096 0.35229 0.36258 0.54915 0.58301 1.23373 RFO step: Lambda=-3.57045368D-08. 1 2 3 0.00137034 0.00000141 0.00000000 0.00000129 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 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 2.25652 2.95909 2.89146 2.97114 2.09691 2.94380 2.79250 2.09408 2.91778 2.08812 2.09028 2.57488 2.86863 2.87207 2.09055 2.08991 2.86761 2.09822 2.09383 2.07795 2.09353 2.09441 2.08573 2.58113 2.07986 2.87160 2.87055 2.09437 2.09431 2.08600 2.08336 2.09348 2.09439 1.94667 1.93772 1.87958 1.94839 1.89110 1.85614 1.93321 1.93930 1.88469 1.93147 1.91120 1.86184 1.94001 1.92320 1.87924 1.92950 1.91761 1.87237 2.12954 2.02890 2.12460 1.99297 1.89653 1.87856 1.91467 1.92576 1.84950 1.96322 1.91789 1.91265 1.90076 1.91892 1.84676 2.18012 2.07237 2.03004 1.95397 1.93454 1.94640 1.86289 1.87872 1.88355 2.20745 2.02790 2.04782 2.11451 2.16247 2.00621 1.93742 1.93805 1.95203 1.85906 1.88691 1.88684 1.97393 1.92967 1.93013 1.88650 1.88043 1.85867 3.14235 3.14969 0.82441 -1.32995 2.91706 -1.36056 2.76826 0.73209 2.89719 0.74284 -1.29334 -0.32140 2.80145 1.85763 -1.30270 -2.38730 0.73555 -1.04109 1.10230 3.09781 3.05809 -1.08171 0.91380 0.99876 -3.14104 -1.14553 -1.05244 3.08548 1.04868 1.10642 -1.03884 -3.07564 -3.12915 1.00877 -1.02804 0.72929 -1.39144 2.86951 2.87092 0.75020 -1.27204 -1.34900 2.81346 0.79123 0.01497 3.11597 -3.10686 -0.00586 1.02205 -1.05587 3.12829 -2.13822 2.06704 -0.03198 -1.44559 1.69116 2.70411 -0.44233 0.67283 -2.47361 -0.22288 2.95842 1.90758 -1.19432 -2.35957 0.82172 3.13142 -0.00810 -0.00527 3.13839 2.09904 -2.11952 -0.01006 -1.04445 1.02018 3.12963 -0.08043 -2.19865 2.03029 3.06311 0.94490 -1.10935 -0.00009 0.00002 -0.00002 0.00004 0.00000 0.00002 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00006 -0.00003 -0.00005 -0.00001 0.00001 -0.00004 -0.00002 -0.00003 -0.00003 -0.00002 -0.00003 -0.00005 -0.00001 -0.00003 -0.00001 -0.00006 -0.00005 0.00002 -0.00001 0.00001 -0.00003 -0.00003 0.00002 -0.00005 -0.00002 -0.00003 0.00001 -0.00001 -0.00004 -0.00004 -0.00001 -0.00004 0.00000 0.00002 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0.00041 0.00062 0.00060 0.00056 0.00054 -0.00005 -0.00017 0.00007 -0.00005 -0.00048 -0.00051 -0.00046 -0.00037 -0.00040 -0.00035 0.00091 0.00098 0.00103 0.00080 0.00086 0.00092 -0.00002 0.00004 -0.00002 0.00013 0.00000 0.00006 -0.00007 -0.00001 -0.00001 0.00000 -0.00001 0.00004 -0.00001 -0.00005 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00011 -0.00001 0.00000 0.00000 0.00001 0.00003 0.00002 0.00012 -0.00003 -0.00005 0.00000 0.00005 -0.00011 0.00003 -0.00001 -0.00007 0.00001 0.00004 -0.00001 -0.00004 0.00003 -0.00002 0.00000 0.00002 0.00001 0.00002 0.00003 -0.00006 0.00001 -0.00003 -0.00009 0.00007 0.00000 0.00003 -0.00007 -0.00006 0.00008 0.00002 0.00003 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00008 -0.00003 -0.00001 -0.00003 -0.00001 -0.00008 0.00008 0.00000 0.00000 -0.00004 0.00004 0.00002 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00005 -0.00001 -0.00002 -0.00002 -0.00004 0.00012 0.00002 -0.00049 -0.00052 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0.00001 -0.00011 0.00003 0.00005 0.00001 -0.00003 0.00005 -0.00005 0.00002 -0.00002 0.00003 -0.00004 0.00009 -0.00005 -0.00006 0.00000 -0.00004 0.00007 0.00005 -0.00001 -0.00002 0.00005 0.00001 0.00006 -0.00007 -0.00002 0.00005 0.00001 -0.00006 -0.00011 0.00019 -0.00003 0.00000 -0.00008 0.00003 -0.00010 0.00008 0.00002 -0.00009 0.00003 0.00006 0.00001 0.00006 -0.00005 -0.00005 0.00000 0.00003 0.00008 -0.00006 0.00003 -0.00004 0.00003 -0.00005 0.00014 -0.00001 -0.00037 -0.00042 -0.00037 -0.00056 -0.00061 -0.00056 -0.00031 -0.00036 -0.00031 0.00048 0.00058 0.00062 0.00071 0.00054 0.00063 0.00070 0.00075 0.00071 0.00049 0.00054 0.00050 0.00045 0.00050 0.00046 0.00005 0.00001 -0.00003 0.00008 0.00004 0.00001 0.00014 0.00010 0.00007 0.00025 0.00016 0.00015 0.00031 0.00022 0.00021 0.00035 0.00025 0.00024 -0.00024 -0.00034 -0.00034 -0.00044 0.00281 0.00275 0.00260 0.00290 0.00284 0.00269 0.00088 0.00086 0.00087 0.00085 0.00081 0.00079 -0.00016 -0.00007 -0.00007 0.00002 -0.00010 -0.00001 -0.00009 -0.00024 -0.00007 -0.00022 -0.00097 -0.00098 -0.00094 -0.00083 -0.00085 -0.00080 -0.00046 -0.00043 -0.00035 -0.00061 -0.00057 -0.00049 2.25646 2.95919 2.89141 2.97122 2.09691 2.94387 2.79239 2.09405 2.91774 2.08809 2.09026 2.57489 2.86858 2.87201 2.09052 2.08991 2.86754 2.09820 2.09383 2.07794 2.09355 2.09438 2.08571 2.58115 2.07981 2.87164 2.87042 2.09438 2.09430 2.08596 2.08333 2.09349 2.09437 1.94679 1.93771 1.87944 1.94846 1.89116 1.85601 1.93321 1.93932 1.88459 1.93151 1.91125 1.86185 1.93998 1.92325 1.87920 1.92953 1.91759 1.87240 2.12950 2.02899 2.12454 1.99290 1.89652 1.87852 1.91474 1.92580 1.84949 1.96320 1.91793 1.91266 1.90082 1.91885 1.84674 2.18017 2.07238 2.02998 1.95386 1.93474 1.94637 1.86289 1.87864 1.88358 2.20735 2.02798 2.04784 2.11442 2.16249 2.00627 1.93743 1.93811 1.95198 1.85900 1.88691 1.88688 1.97400 1.92961 1.93016 1.88646 1.88046 1.85862 3.14249 3.14967 0.82404 -1.33037 2.91669 -1.36112 2.76766 0.73153 2.89689 0.74248 -1.29365 -0.32092 2.80203 1.85825 -1.30199 -2.38676 0.73619 -1.04039 1.10305 3.09852 3.05858 -1.08117 0.91430 0.99920 -3.14055 -1.14507 -1.05239 3.08549 1.04865 1.10651 -1.03880 -3.07563 -3.12901 1.00887 -1.02797 0.72954 -1.39128 2.86966 2.87123 0.75041 -1.27183 -1.34865 2.81371 0.79147 0.01473 3.11564 -3.10720 -0.00629 1.02486 -1.05312 3.13089 -2.13532 2.06988 -0.02929 -1.44471 1.69202 2.70498 -0.44148 0.67364 -2.47282 -0.22304 2.95835 1.90750 -1.19429 -2.35967 0.82171 3.13133 -0.00834 -0.00535 3.13817 2.09807 -2.12051 -0.01100 -1.04528 1.01933 3.12883 -0.08090 -2.19908 2.02994 3.06251 0.94432 -1.10984 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000010 0.006259 0.001370 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.280788e-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 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 9 9 9 10 10 12 12 13 13 13 14 14 14 11 3 5 6 15 4 11 16 7 17 18 8 9 10 19 20 8 21 22 23 24 25 26 12 27 13 14 28 29 30 31 32 33 1.1941 1.5659 1.5301 1.5723 1.1096 1.5578 1.4777 1.1081 1.544 1.105 1.1061 1.3626 1.518 1.5198 1.1063 1.1059 1.5175 1.1103 1.108 1.0996 1.1078 1.1083 1.1037 1.3659 1.1006 1.5196 1.519 1.1083 1.1083 1.1039 1.1025 1.1078 1.1083 -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 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 3 3 3 5 5 6 2 2 2 4 4 11 3 3 3 7 7 17 2 2 8 2 2 2 10 10 19 4 4 4 8 8 21 5 5 7 5 5 5 24 24 25 6 6 12 10 10 13 12 12 12 28 28 29 12 12 12 31 31 32 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 5 6 15 6 15 15 4 11 16 11 16 16 7 17 18 17 18 18 8 9 9 10 19 20 19 20 20 8 21 22 21 22 22 7 23 23 24 25 26 25 26 26 12 27 27 13 14 14 28 29 30 29 30 30 31 32 33 32 33 33 111.5359 111.0233 107.6919 111.6343 108.3519 106.3492 110.765 111.114 107.9848 110.6653 109.5035 106.6757 111.1546 110.1913 107.6728 110.5525 109.8709 107.279 122.0134 116.2472 121.7304 114.1887 108.663 107.6336 109.7023 110.3377 105.9688 112.4844 109.8868 109.5869 108.9057 109.946 105.8114 124.9114 118.7381 116.3126 111.9543 110.8411 111.5205 106.7358 107.6429 107.9195 126.4776 116.1903 117.3316 121.1526 123.9002 114.9471 111.0058 111.0422 111.8432 106.516 108.1122 108.1082 113.0976 110.5617 110.5884 108.0882 107.7409 106.4941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A61 1 11 3 21 -1 180.0435 -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 5 5 5 6 6 6 15 15 15 3 3 6 6 15 15 3 3 3 5 5 5 15 15 15 2 2 2 11 11 11 16 16 16 3 3 3 17 17 17 18 18 18 2 2 9 9 2 2 2 8 8 8 2 2 19 19 20 20 4 4 21 21 22 22 6 6 27 27 10 10 10 14 14 14 10 10 10 13 13 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 9 9 10 10 10 10 10 10 8 8 8 8 8 8 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 4 11 16 4 11 16 4 11 16 8 9 8 9 8 9 10 19 20 10 19 20 10 19 20 7 17 18 7 17 18 7 17 18 8 21 22 8 21 22 8 21 22 7 23 7 23 24 25 26 24 25 26 12 27 12 27 12 27 5 23 5 23 5 23 13 14 13 14 28 29 30 28 29 30 31 32 33 31 32 47.2353 -76.2004 167.1354 -77.9545 158.6099 41.9456 165.997 42.5614 -74.1029 -18.4147 160.5115 106.4346 -74.6392 -136.782 42.1442 -59.6499 63.1571 177.4915 175.2156 -61.9774 52.357 57.2245 -179.9686 -65.6342 -60.3003 176.785 60.0848 63.3935 -59.5212 -176.2215 -179.2873 57.798 -58.9023 41.785 -79.7236 164.4108 164.4917 42.9831 -72.8825 -77.2918 161.1996 45.334 0.8576 178.5321 -178.0101 -0.3355 58.5594 -60.4966 179.238 -122.5111 118.4329 -1.8325 -82.826 96.8963 154.9341 -25.3437 38.5504 -141.7273 -12.7699 169.5048 109.2961 -68.4292 -135.1933 47.0814 179.4173 -0.4642 -0.3022 179.8163 120.2661 -121.4397 -0.5767 -59.8424 58.4518 179.3148 -4.6085 -125.9734 116.3273 175.5033 54.1385 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 170.14579999999995 AuxInfo=1/0/N:13,14,9,7,8,4,10,6,11,12,5,3,2,1/E:(1,2)/CRV:5.3,7.3,9.2,10.3,11.3,14.1/rA:33N1CCCC3CCC3CC3C2C3CCHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4;s5s7;s5;s6;s1s3;s10;s12;s12;s2;s3;s4;s4;s6;s6;s7;s7;s8;s9;s9;s9;s10;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.503415 0.000000 2.639056 1.551960 0.000000 3.488287 2.549734 1.533837 0.000000 4.042744 1.521897 2.561428 2.900146 0.000000 4.877806 1.535714 2.535610 3.229244 2.506629 0.000000 3.852990 3.000659 2.550848 1.530464 2.515475 3.904475 0.000000 4.163623 2.510802 2.878562 2.538869 1.344985 3.467577 1.498403 0.000000 5.070682 2.577004 3.918541 4.400430 1.503449 3.203117 3.894701 2.480432 0.000000 5.122385 2.495838 2.968440 3.912104 3.833148 1.496014 4.960028 4.778913 4.513806 0.000000 1.160167 2.494258 1.478889 2.477366 3.213650 3.800526 3.076370 3.412016 4.409463 4.106314 0.000000 5.651550 3.356789 3.953867 5.115601 4.687373 2.551709 6.120521 5.797778 5.073904 1.346584 4.801612 0.000000 6.414405 4.689483 4.970257 6.130142 6.104465 3.948208 7.307125 7.154440 6.551503 2.529694 5.674590 1.502431 0.000000 6.008128 3.617268 4.625306 5.873678 4.663618 3.024970 6.594624 5.943916 4.600666 2.476776 5.283730 1.505520 2.528610 0.000000 3.328036 1.100094 2.158738 3.459314 2.124337 2.152419 3.875510 3.263192 2.689788 2.708691 2.557298 3.129599 4.412007 3.081592 0.000000 3.110516 2.200113 1.095202 2.134826 3.493506 2.649853 3.470836 3.909605 4.757701 2.506557 2.057515 3.448999 4.219400 4.415678 2.633551 0.000000 3.509488 3.507237 2.179044 1.097454 3.931891 4.185658 2.155332 3.447106 5.434646 4.624865 2.696950 5.788092 6.617448 6.674877 4.295311 2.477454 0.000000 4.494671 2.827409 2.159832 1.097475 3.227185 2.952624 2.152052 2.969668 4.639939 3.621820 3.414075 4.935964 5.937607 5.808877 3.858293 2.430079 1.753508 0.000000 5.365105 2.182913 2.794489 2.941821 2.798936 1.097570 3.614606 3.394808 3.664899 2.116291 4.224650 3.354996 4.610217 4.006593 3.074339 2.907464 3.882836 2.332315 0.000000 5.647158 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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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.16034 0.82968 0.94599 0.72394 0.86591 0.90660 0.97759 0.20873 0.19468 0.18033 1.17431 0.81391 0.72366 0.64599 0.88252 0.84546 0.90643 0.05393 -0.00302 0.12506 1.17425 0.81401 0.72596 0.61171 0.91976 0.88508 0.85407 0.06730 0.08439 -0.00201 1.17424 0.81421 0.72269 0.64425 0.87328 0.92198 0.88321 0.10318 0.19733 0.14904 1.17440 0.81398 0.75213 0.35843 0.90754 0.85380 0.81482 -0.14144 -0.07716 0.08299 1.17422 0.81408 0.72400 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0.26360 1.9725 2.4883 -2.6986 4.1671 -82.5256 -91.4450 -89.0498 -6.4246 8.0822 9.6528 5.1479 -3.7715 -1.3763 -6.4246 8.0822 9.6528 -6.5773 12.3164 -10.6024 8.1448 6.8188 -8.0829 1.4720 6.4338 -17.3943 -14.2057 -2734.5946 -1124.7217 -599.3641 -11.2719 20.5349 -28.6919 26.0530 6.1885 -6.5168 -665.6438 -596.4238 -314.6585 20.0161 20.8555 -27.7401 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 0 170.14579999999995 AuxInfo=1/0/N:13,14,9,7,8,4,10,6,11,12,5,3,2,1/E:(1,2)/CRV:5.3,7.3,9.2,10.3,11.3,14.1/rA:33N1CCCC3CCC3CC3C2C3CCHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4;s5s7;s5;s6;s1s3;s10;s12;s12;s2;s3;s4;s4;s6;s6;s7;s7;s8;s9;s9;s9;s10;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.554109 0.000000 2.671808 1.565885 0.000000 3.534633 2.570673 1.557791 0.000000 4.017340 1.530097 2.559732 2.917828 0.000000 4.976536 1.572260 2.586592 3.252326 2.566531 0.000000 3.802420 3.042684 2.558668 1.544025 2.554602 3.976677 0.000000 4.107514 2.531447 2.873377 2.545354 1.362567 3.528026 1.517473 0.000000 5.042626 2.588431 3.927058 4.431978 1.518014 3.266489 3.950196 2.517258 0.000000 5.341393 2.596176 3.100067 3.990550 3.935459 1.519836 5.076304 4.882254 4.609720 0.000000 1.194101 2.510530 1.477728 2.497034 3.172535 3.861250 3.025403 3.352085 4.376182 4.278467 0.000000 5.847410 3.424451 4.049962 5.184631 4.765430 2.577559 6.221455 5.884173 5.145246 1.365877 4.946494 0.000000 6.670406 4.769137 5.072294 6.185625 6.194499 3.962241 7.398093 7.243353 6.647737 2.514403 5.860354 1.519586 0.000000 6.131377 3.695619 4.700535 5.957210 4.771841 3.116925 6.719095 6.063842 4.710635 2.547061 5.373882 1.519031 2.561990 0.000000 3.419715 1.109637 2.177011 3.500917 2.154445 2.164601 3.941719 3.314650 2.709815 2.782875 2.608136 3.160855 4.479187 3.099652 0.000000 3.170548 2.179799 1.108140 2.192568 3.487271 2.659877 3.513938 3.922404 4.748105 2.590201 2.086012 3.485556 4.261052 4.412183 2.580555 0.000000 3.601752 3.531746 2.199084 1.104988 3.969876 4.186491 2.191560 3.484793 5.487378 4.666789 2.754561 5.826766 6.632851 6.729511 4.344388 2.518777 0.000000 4.544630 2.777007 2.167129 1.106130 3.184459 2.886546 2.183705 2.942452 4.603837 3.612863 3.429758 4.931259 5.917819 5.826836 3.821314 2.487639 1.780619 0.000000 5.433748 2.192951 2.835794 2.934748 2.814742 1.106274 3.647327 3.404877 3.691527 2.160421 4.260272 3.417504 4.648558 4.130488 3.078255 2.957059 3.854136 2.246068 0.000000 5.694023 2.179121 3.524421 4.175553 2.722231 1.105934 4.626414 3.846146 2.875536 2.168259 4.657696 2.806794 4.282814 2.867659 2.499075 3.705107 5.179550 3.803996 1.766385 0.000000 3.336878 3.674737 2.971430 2.187049 3.191783 4.841907 1.110332 2.151143 4.495394 5.845030 2.887393 6.899641 8.021947 7.343878 4.380547 3.937718 2.431982 3.083534 4.649520 5.505118 0.000000 4.845673 3.933467 3.501528 2.181450 3.337916 4.593842 1.108005 2.162763 4.615952 5.723447 4.086421 6.959118 8.119399 7.527783 4.915767 4.337403 2.613433 2.428133 4.023580 5.196107 1.769444 0.000000 4.875846 3.523748 3.959429 3.536700 2.122848 4.443577 2.234086 1.099603 2.709430 5.868825 4.285169 6.832115 8.237501 6.877217 4.198877 5.019363 4.389863 3.885885 4.278266 4.576408 2.627779 2.517193 0.000000 5.852703 2.876507 4.379174 4.900009 2.188421 2.992866 4.624434 3.270326 1.107849 4.291160 5.070311 4.745509 6.262145 4.232863 2.999700 5.026104 5.993077 4.839348 3.426012 2.267625 5.328693 5.189436 3.509557 0.000000 4.794974 2.873859 4.167734 4.965666 2.174829 3.740749 4.575684 3.235788 1.108317 4.861140 4.321003 5.148650 6.596123 4.489320 2.554510 4.933663 5.952482 5.286258 4.398002 3.363862 4.935048 5.385251 3.461317 1.778436 0.000000 5.645382 3.537412 4.718386 4.967028 2.179864 4.217854 4.160371 2.643038 1.103723 5.632280 5.075932 6.225911 7.734102 5.777870 3.753163 5.635070 5.997236 5.156672 4.457595 3.809047 4.630385 4.660835 2.363863 1.785141 1.788666 0.000000 5.580398 3.223984 3.248592 3.881675 4.565016 2.235578 5.178278 5.288575 5.453922 1.100616 4.492373 2.111262 2.676852 3.521520 3.590401 2.498081 4.352707 3.380408 2.420421 3.061168 5.946408 5.719223 6.318338 5.198731 5.785855 6.424069 0.000000 7.719291 5.593234 6.057185 7.118158 6.931008 4.613820 8.285289 8.033366 7.223930 3.246305 6.898288 2.178271 1.108294 2.841970 5.296971 5.294451 7.616683 6.756575 5.257916 4.727552 8.970147 8.960520 8.981384 6.695661 7.182655 8.291314 3.448773 0.000000 6.482781 5.119754 5.316204 6.582722 6.573339 4.614674 7.782519 7.639839 7.006259 3.253227 5.840573 2.178705 1.108261 2.832055 4.636949 4.495589 6.959517 6.484943 5.409784 4.959556 8.279098 8.598150 8.641066 6.733776 6.791721 8.109230 3.462725 1.776209 0.000000 6.758620 5.007860 5.031254 5.966307 6.472776 4.159920 7.312528 7.371275 7.132490 2.640861 5.901205 2.185380 1.103863 3.518383 4.914206 4.084222 6.272418 5.625549 4.633477 4.683000 7.944723 7.954618 8.409483 6.797158 7.193372 8.195534 2.328599 1.790948 1.790875 0.000000 5.917815 3.167957 4.446735 5.616028 3.971972 2.697734 6.154463 5.309115 3.703440 2.717346 5.139121 2.199283 3.526106 1.102469 2.608102 4.417380 6.507961 5.505335 3.722130 2.172182 6.805099 6.942637 6.024551 3.168577 3.516023 4.741755 3.807537 3.835762 3.865504 4.368431 0.000000 7.235958 4.708370 5.756197 6.945102 5.691236 3.932278 7.702745 6.994954 5.472676 3.297145 6.478730 2.171818 2.792390 1.107823 4.166652 5.429114 7.728233 6.714804 4.844844 3.508772 8.378956 8.455961 7.756914 4.834282 5.270986 6.486999 4.180540 2.620277 3.125546 3.816222 1.789166 0.000000 5.822113 4.019577 4.872917 6.287121 5.119371 3.829612 7.035057 6.406569 5.051908 3.246079 5.250877 2.172519 2.864055 1.108303 3.180420 4.579101 6.983709 6.334252 4.903630 3.708090 7.514275 7.943515 7.222858 4.761574 4.604618 6.119884 4.146425 3.256667 2.688097 3.861293 1.785613 1.775611 0.000000 0.9630809 0.4158556 0.3675560 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= 177 177 177 177 177 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 7503 NPrTT= 37479 LenC2= 7051 LenP2D= 23718. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.30D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 177 177 177 177 177 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -560.365471521483 -560.458633031285 -0.093161509802 -560.628478660457 -0.169845629172 -560.017684382267 0.610794278189 -560.609989884572 -0.592305502304 -560.692163698370 -0.082173813799 -560.692371763115 -0.000208064745 -560.692418272047 -0.000046508932 -560.692424494639 -0.000006222592 -560.692534574023 -0.000110079385 -560.692535103976 -0.000000529952 -560.692534788912 0.000000315064 -560.692535208918 -0.000000420006 -560.692535220109 -0.000000011191 -560.692535221576 -0.000000001467 -560.692535221711 -0.000000000135 -560.692535221702 0.000000000010 -560.692535222 17 5.583519026832e+02 -3.061938644857e+03 1.062327199170e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889730. IVT= 115804 IEndB= 115804 NGot= 983040000 MDV= 856017851 LenX= 856017851 LenY= 855985726 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.76030013e-01 9.78988869e-01 -1.06170785e+00 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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.027698240 -0.040440301 0.056877930 -0.007711524 0.005910054 0.001641060 -0.007597766 -0.005935235 0.008003447 -0.006276201 0.000977082 -0.007143146 0.001940796 -0.002194012 0.006057894 0.008721281 0.001257362 -0.005334785 -0.002010231 -0.001830978 0.000243207 -0.005436183 -0.001838756 -0.006024782 -0.001089436 -0.000738922 -0.000136583 0.004728275 -0.008459821 -0.017377213 0.025654153 0.041049744 -0.055433165 -0.000015349 0.008911119 0.012536215 -0.006271271 -0.002243084 -0.007287131 0.002701793 0.000066116 0.004134715 0.005297725 -0.000731385 0.003679941 0.009459819 -0.000381643 -0.000468421 -0.000230295 -0.005522795 -0.000980603 0.005461050 0.002703020 -0.003137250 -0.006203914 -0.000250338 -0.003984989 -0.000640895 0.005062158 0.005614245 -0.006985795 -0.004752185 0.002951927 -0.005380373 0.001237035 -0.005802965 -0.005311842 0.005880757 0.001951964 0.007572067 0.005734525 -0.000815040 0.004904404 -0.000445451 0.007335003 -0.004819852 0.002559782 -0.000356923 0.000418907 -0.005972887 -0.006287312 0.008079228 0.002514290 0.000872768 0.003419104 -0.003747376 0.006652921 -0.000494938 -0.004067707 -0.005092832 -0.005924865 0.003393258 -0.001473339 0.007560639 0.004787675 0.001526746 0.004179730 -0.002491100 0.007056494 0.056877930 0.011712327 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -560.703198958812 -560.703209229474 -0.000010270662 -560.703209233453 -0.000000003980 -560.703209246281 -0.000000012828 -560.703209246922 -0.000000000641 -560.703209247211 -0.000000000289 -560.703209247208 0.000000000003 -560.703209247222 -0.000000000014 -560.703209247 8 5.575466558512e+02 -3.039090075527e+03 1.051394792385e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889730. IVT= 115804 IEndB= 115804 NGot= 983040000 MDV= 856017851 LenX= 856017851 LenY= 855985726 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= 15931 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 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 -14.002663 -9.942583 -9.936734 -9.920601 -9.914933 -9.910598 -9.908078 -9.904589 -9.901989 -9.896509 -9.895880 -9.894413 -9.891870 -9.891248 -0.827231 -0.779374 -0.740056 -0.708632 -0.699813 -0.659565 -0.628331 -0.617971 -0.595619 -0.553322 -0.546895 -0.480915 -0.463895 -0.447533 -0.426541 -0.410754 -0.403641 -0.402768 -0.387457 -0.384789 -0.369657 -0.364614 -0.351572 -0.345794 -0.343305 -0.334855 -0.331443 -0.324986 -0.321704 -0.310674 -0.298065 -0.294728 -0.288026 -0.286712 -0.271456 -0.263740 -0.214776 -0.200132 -0.027896 -0.010815 -0.000719 0.004605 0.064034 0.077609 0.084261 0.091297 0.098937 0.108070 0.110641 0.122040 0.125220 0.126757 0.137095 0.142009 0.146672 0.149329 0.155843 0.158471 0.168294 0.171777 0.177921 0.178700 0.186920 0.192476 0.199192 0.206523 0.209533 0.216367 0.221563 0.224456 0.239937 0.243637 0.255805 0.264058 0.269380 0.279184 0.286143 0.296749 0.308881 0.316046 0.327394 0.333128 0.337268 0.343812 0.352589 0.361871 0.369071 0.372418 0.382578 0.383713 0.395886 0.399496 0.421718 0.427268 0.440163 0.448656 0.453991 0.476801 0.484738 0.494901 0.501239 0.509258 0.519692 0.532524 0.546591 0.571775 0.584221 0.593247 0.609450 0.616472 0.638258 0.660886 0.696107 0.700899 0.744410 0.774686 0.807671 0.831060 0.847443 0.872229 0.909206 0.928120 0.930946 0.953868 0.964994 0.991490 1.003972 1.028729 1.042737 1.070721 1.072802 1.082417 1.090581 1.102779 1.111164 1.136656 1.142774 1.150305 1.170992 1.185202 1.237197 1.244515 1.282402 1.305002 1.320513 1.347580 1.359560 1.398685 1.431514 1.462876 22.371697 22.439554 22.517718 22.589731 22.601325 22.622668 22.641863 22.650378 22.659123 22.673263 22.702612 22.733759 22.747349 31.500791 22.047883 15.957495 15.948422 15.957556 15.957892 15.957854 15.956423 15.956976 15.957527 15.956046 15.955862 15.956100 15.956354 15.956028 2.153777 1.428676 1.442581 1.470104 1.439061 1.457967 1.352667 1.430283 1.482073 1.423838 1.413206 1.229378 1.287124 0.996622 1.127298 1.092557 1.158332 1.040882 0.927134 1.087373 1.039364 1.164285 1.182414 1.192813 1.019348 1.191168 1.111579 1.198295 1.251919 1.354539 1.293793 1.340417 1.534616 1.694610 1.454230 1.449565 1.167416 1.213601 1.392875 1.530434 1.730371 1.709866 1.139181 1.132215 1.061410 1.071715 1.102217 1.063740 1.077463 1.201662 1.052936 1.079482 1.191387 1.128815 1.138931 1.186838 1.054039 1.157734 1.123414 1.007404 1.115030 1.135849 1.074132 1.334140 1.180545 1.352782 1.335872 1.388064 1.172415 1.349256 1.633020 1.443541 1.479336 1.509590 1.399131 1.508764 1.434619 1.449141 1.427896 1.396149 1.495884 1.581285 1.346035 1.646487 1.915265 1.732055 1.720606 2.276529 1.766351 1.800682 1.701789 1.778451 1.982467 1.634642 1.785218 2.159916 1.898507 1.868706 1.607344 2.420561 1.852043 1.869215 2.408391 1.985549 2.104180 2.013047 2.543475 2.197229 2.239019 2.028662 2.473399 1.976740 1.959006 1.898930 1.957251 2.214326 2.923317 2.788143 3.049603 3.027599 3.114674 3.017200 3.099517 3.311541 3.130537 3.036414 3.052561 3.024994 2.693429 2.645952 2.699305 2.805323 2.616949 2.765190 2.639874 2.861126 2.814399 2.665309 2.708654 2.776381 2.856418 2.589671 2.714758 2.774277 2.717138 2.963685 3.591452 2.951342 2.814797 3.006349 57.413443 57.410596 57.409142 57.412628 57.389525 57.393527 57.400791 57.394258 57.394161 57.387271 57.392972 57.394293 57.391259 80.060471 5.575466558512D+02 PT2623.200S 2017-09-21T14:46:02.000+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 N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.006214 -0.168257 -0.134515 -0.483411 0.460505 -0.591792 -0.441009 -0.415852 -0.846363 -0.339149 -0.235852 0.382741 -0.793491 -0.812630 0.238913 0.272059 0.231528 0.223401 0.241395 0.238615 0.238860 0.216968 0.220093 0.225543 0.226664 0.234158 0.232664 0.222063 0.224941 0.230279 0.244055 0.226549 0.224110 0.00000 -9.91060 -9.90808 -9.90459 -9.90199 -9.89651 -9.89588 -9.89441 -9.89187 -9.89125 -0.82723 -0.77937 -0.74006 -0.70863 -0.69981 -0.65956 -0.62833 -0.61797 -0.59562 -0.55332 -0.54690 -0.48091 -0.46390 -0.44753 -0.42654 -0.41075 -0.40364 -0.40277 -0.38746 -0.38479 -0.36966 -0.36461 -0.35157 -0.34579 -0.34330 -0.33485 -0.33144 -0.32499 -0.32170 -0.31067 -0.29807 -0.29473 -0.28803 -0.28671 -0.27146 -0.26374 -0.21478 -0.20013 -0.02790 -0.01081 -0.00072 0.00460 0.06403 0.07761 0.08426 0.09130 0.09894 0.10807 0.11064 0.12204 0.12522 0.12676 0.13709 0.14201 0.14667 0.14933 0.15584 0.15847 0.16829 0.17178 0.17792 0.17870 0.18692 0.19248 0.19919 0.20652 0.20953 0.21637 0.22156 0.22446 0.23994 0.24364 0.25581 0.26406 0.26938 0.27918 0.28614 0.29675 0.30888 0.31605 0.32739 0.33313 0.33727 0.34381 0.35259 0.36187 0.36907 0.37242 0.38258 0.38371 0.39589 0.39950 0.42172 0.42727 0.44016 0.44866 0.45399 0.47680 0.48474 0.49490 0.50124 0.50926 0.51969 0.53252 0.54659 0.57178 0.58422 0.59325 0.60945 0.61647 0.63826 0.66089 0.69611 0.70090 0.74441 0.77469 0.80767 0.83106 0.84744 0.87223 0.90921 0.92812 0.93095 0.95387 0.96499 0.99149 1.00397 1.02873 1.04274 1.07072 1.07280 1.08242 1.09058 1.10278 1.11116 1.13666 1.14277 1.15031 1.17099 1.18520 1.23720 1.24451 1.28240 1.30500 1.32051 1.34758 1.35956 1.39868 1.43151 1.46288 22.37170 22.43955 22.51772 22.58973 22.60133 22.62267 22.64186 22.65038 22.65912 22.67326 22.70261 22.73376 22.74735 31.50079 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 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-0.03922 1.17422 0.81432 0.72515 0.72791 0.89837 0.89997 0.92390 0.19383 0.19180 0.23844 1.17421 0.81430 0.72295 0.73576 0.92771 0.90668 0.89240 0.24509 0.19998 0.18577 0.51376 0.25880 0.50880 0.22236 0.51379 0.25991 0.51441 0.26881 0.51474 0.25642 0.51349 0.26695 0.50889 0.25249 0.51175 0.27408 0.51598 0.27399 0.50984 0.27110 0.50753 0.26423 0.51051 0.25913 0.51722 0.25710 0.50731 0.27329 0.50732 0.27285 0.51138 0.26074 0.51322 0.25126 0.50758 0.27021 0.50658 0.26528 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 N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.022542 -0.172901 -0.146757 -0.462850 0.448854 -0.556579 -0.439049 -0.389389 -0.836184 -0.316349 -0.206902 0.386517 -0.787904 -0.804836 0.227442 0.268838 0.226295 0.216779 0.228841 0.219556 0.238615 0.214169 0.210030 0.219056 0.228243 0.230357 0.225677 0.219400 0.219828 0.227889 0.235516 0.222204 0.228138 0.00000 8.72865354e-01 9.30479868e-01 -1.03525371e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2186 2.3650 -2.6314 4.1761 -82.9503 -91.2842 -89.7354 -6.8485 9.0902 9.9649 5.0397 -3.2943 -1.7454 -6.8485 9.0902 9.9649 1.0681 8.1196 -12.6758 8.9106 7.5999 -9.5325 5.6307 5.9487 -15.7398 -14.2792 -2849.8791 -1101.0628 -634.3602 -25.3267 54.2198 -35.4554 23.5115 24.8255 -2.7891 -690.3469 -627.4892 -317.7078 28.9219 29.3029 -33.1200 0 -560.7032092 6.068E-9 1.992E-5 3.7468782,-2.4491997,-1.2976785,-5.0917267,6.7583263,7.4086329 C01 [X(C13H19N1)] 0.8728654 0.9304799 -1.0352537 @ 0.000044774 0.000045725 -0.000069535 -0.000063271 0.000006477 0.000038778 0.000017261 -0.000041147 0.000027249 -0.000020411 -0.000004252 -0.000010953 0.000045449 0.000006123 0.000007793 0.000058937 0.000003321 -0.000028757 0.000000646 0.000013344 -0.000005314 -0.000012865 0.000008972 -0.000020993 -0.000009948 -0.000016834 0.000009398 -0.000035670 0.000000611 -0.000010452 -0.000035384 -0.000031758 0.000049048 0.000009619 0.000025686 0.000030106 0.000012551 -0.000013769 -0.000002943 -0.000024784 -0.000027435 -0.000040776 0.000005920 -0.000003946 -0.000006801 -0.000011221 0.000010315 0.000004447 -0.000004988 0.000013387 -0.000001847 -0.000005048 -0.000002484 0.000008764 -0.000000882 0.000006012 0.000014087 -0.000004459 -0.000005379 -0.000004218 0.000007116 -0.000001813 0.000004149 -0.000004836 -0.000000030 0.000015418 0.000006131 -0.000002172 -0.000002624 -0.000007700 0.000005635 -0.000007434 0.000009810 0.000010437 -0.000005457 0.000007848 -0.000006621 0.000007762 0.000005115 0.000006295 0.000004516 -0.000006821 -0.000006925 -0.000005514 -0.000000366 0.000000444 -0.000008574 -0.000004243 0.000002900 0.000003764 0.000015958 -0.000003046 0.000006985 0.000004519 -0.000001143 0.000000737 0.000001244 0.000003067 -0.000000809 170.14579999999995 AuxInfo=1/0/N:13,14,9,7,8,4,10,6,11,12,5,3,2,1/E:(1,2)/CRV:5.3,7.3,9.2,10.3,11.3,14.1/rA:33N1CCCC3CCC3CC3C2C3CCHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4;s5s7;s5;s6;s1s3;s10;s12;s12;s2;s3;s4;s4;s6;s6;s7;s7;s8;s9;s9;s9;s10;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000175296 EM64L-G09RevD.01 21-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H19N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 170.14579999999995 0 1 AuxInfo=1/0/N:13,14,9,7,8,4,10,6,11,12,5,3,2,1/E:(1,2)/CRV:5.3,7.3,9.2,10.3,11.3,14.1/rA:33N1CCCC3CCC3CC3C2C3CCHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4;s5s7;s5;s6;s1s3;s10;s12;s12;s2;s3;s4;s4;s6;s6;s7;s7;s8;s9;s9;s9;s10;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18572.inp" -scrdir="/scratch/" chk=000175296-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000175296 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 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000297 0.000087 0.073284 0.029895 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.166517e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 869.4453919540 178 412 178 52 52 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 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 0 170.14579999999995 AuxInfo=1/0/N:13,14,9,7,8,4,10,6,11,12,5,3,2,1/E:(1,2)/CRV:5.3,7.3,9.2,10.3,11.3,14.1/rA:33N1CCCC3CCC3CC3C2C3CCHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4;s5s7;s5;s6;s1s3;s10;s12;s12;s2;s3;s4;s4;s6;s6;s7;s7;s8;s9;s9;s9;s10;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.554110 0.000000 2.671808 1.565885 0.000000 3.534633 2.570674 1.557791 0.000000 4.017340 1.530097 2.559732 2.917829 0.000000 4.976537 1.572261 2.586592 3.252326 2.566531 0.000000 3.802420 3.042684 2.558667 1.544025 2.554603 3.976677 0.000000 4.107515 2.531447 2.873377 2.545354 1.362567 3.528026 1.517473 0.000000 5.042627 2.588431 3.927058 4.431979 1.518014 3.266490 3.950196 2.517258 0.000000 5.341393 2.596176 3.100067 3.990550 3.935459 1.519835 5.076304 4.882253 4.609720 0.000000 1.194101 2.510530 1.477728 2.497034 3.172535 3.861250 3.025403 3.352085 4.376182 4.278466 0.000000 5.847411 3.424451 4.049962 5.184631 4.765430 2.577559 6.221455 5.884173 5.145246 1.365877 4.946493 0.000000 6.670407 4.769137 5.072295 6.185625 6.194500 3.962242 7.398093 7.243353 6.647738 2.514404 5.860353 1.519587 0.000000 6.131377 3.695619 4.700535 5.957210 4.771841 3.116926 6.719095 6.063842 4.710635 2.547061 5.373881 1.519031 2.561990 0.000000 3.419716 1.109637 2.177011 3.500917 2.154445 2.164601 3.941720 3.314650 2.709816 2.782874 2.608136 3.160855 4.479187 3.099652 0.000000 3.170548 2.179799 1.108140 2.192568 3.487271 2.659877 3.513938 3.922404 4.748106 2.590200 2.086012 3.485556 4.261053 4.412183 2.580555 0.000000 3.601752 3.531747 2.199084 1.104987 3.969876 4.186491 2.191560 3.484793 5.487378 4.666789 2.754562 5.826766 6.632851 6.729510 4.344389 2.518777 0.000000 4.544630 2.777007 2.167129 1.106129 3.184459 2.886546 2.183705 2.942452 4.603837 3.612863 3.429758 4.931259 5.917820 5.826837 3.821314 2.487639 1.780619 0.000000 5.433749 2.192951 2.835794 2.934748 2.814742 1.106273 3.647328 3.404877 3.691527 2.160421 4.260272 3.417503 4.648558 4.130488 3.078254 2.957059 3.854136 2.246068 0.000000 5.694024 2.179121 3.524421 4.175553 2.722231 1.105934 4.626414 3.846146 2.875537 2.168259 4.657696 2.806794 4.282814 2.867660 2.499075 3.705107 5.179550 3.803996 1.766384 0.000000 3.336878 3.674738 2.971430 2.187050 3.191783 4.841907 1.110331 2.151143 4.495394 5.845030 2.887394 6.899642 8.021947 7.343878 4.380548 3.937719 2.431982 3.083534 4.649520 5.505118 0.000000 4.845673 3.933467 3.501529 2.181450 3.337917 4.593842 1.108006 2.162764 4.615953 5.723447 4.086422 6.959118 8.119400 7.527783 4.915768 4.337403 2.613433 2.428133 4.023581 5.196107 1.769443 0.000000 4.875847 3.523749 3.959430 3.536700 2.122849 4.443578 2.234087 1.099604 2.709430 5.868825 4.285170 6.832115 8.237502 6.877217 4.198878 5.019363 4.389864 3.885886 4.278267 4.576409 2.627779 2.517194 0.000000 5.852703 2.876507 4.379173 4.900009 2.188420 2.992866 4.624434 3.270326 1.107849 4.291159 5.070310 4.745509 6.262146 4.232863 2.999699 5.026104 5.993076 4.839348 3.426011 2.267625 5.328693 5.189437 3.509557 0.000000 4.794975 2.873859 4.167734 4.965666 2.174829 3.740750 4.575685 3.235788 1.108317 4.861140 4.321003 5.148649 6.596124 4.489321 2.554510 4.933663 5.952482 5.286258 4.398002 3.363862 4.935049 5.385252 3.461317 1.778436 0.000000 5.645382 3.537412 4.718385 4.967028 2.179864 4.217853 4.160371 2.643037 1.103722 5.632280 5.075932 6.225910 7.734103 5.777870 3.753163 5.635070 5.997236 5.156672 4.457594 3.809047 4.630385 4.660835 2.363863 1.785141 1.788666 0.000000 5.580397 3.223984 3.248592 3.881674 4.565015 2.235578 5.178278 5.288574 5.453922 1.100616 4.492372 2.111262 2.676853 3.521520 3.590401 2.498080 4.352706 3.380408 2.420420 3.061167 5.946408 5.719223 6.318339 5.198731 5.785855 6.424068 0.000000 7.719290 5.593234 6.057185 7.118158 6.931007 4.613820 8.285288 8.033366 7.223930 3.246305 6.898287 2.178271 1.108294 2.841970 5.296971 5.294451 7.616683 6.756575 5.257916 4.727551 8.970147 8.960520 8.981384 6.695661 7.182655 8.291313 3.448773 0.000000 6.482781 5.119754 5.316204 6.582721 6.573339 4.614674 7.782519 7.639839 7.006259 3.253226 5.840572 2.178705 1.108261 2.832054 4.636949 4.495589 6.959517 6.484943 5.409784 4.959555 8.279098 8.598150 8.641066 6.733775 6.791721 8.109229 3.462724 1.776208 0.000000 6.758621 5.007861 5.031255 5.966307 6.472776 4.159920 7.312529 7.371275 7.132491 2.640862 5.901205 2.185380 1.103863 3.518383 4.914206 4.084222 6.272419 5.625550 4.633477 4.683000 7.944723 7.954618 8.409484 6.797158 7.193372 8.195534 2.328600 1.790947 1.790875 0.000000 5.917815 3.167957 4.446734 5.616027 3.971971 2.697734 6.154463 5.309114 3.703440 2.717346 5.139121 2.199282 3.526107 1.102469 2.608101 4.417380 6.507961 5.505334 3.722130 2.172182 6.805099 6.942637 6.024551 3.168577 3.516023 4.741755 3.807537 3.835762 3.865503 4.368431 0.000000 7.235958 4.708370 5.756197 6.945102 5.691236 3.932278 7.702745 6.994954 5.472677 3.297145 6.478730 2.171817 2.792390 1.107823 4.166652 5.429114 7.728233 6.714804 4.844844 3.508772 8.378956 8.455961 7.756915 4.834282 5.270986 6.486999 4.180539 2.620276 3.125546 3.816221 1.789166 0.000000 5.822114 4.019577 4.872917 6.287121 5.119371 3.829613 7.035057 6.406569 5.051908 3.246078 5.250877 2.172519 2.864055 1.108303 3.180421 4.579101 6.983709 6.334252 4.903630 3.708090 7.514276 7.943516 7.222859 4.761574 4.604619 6.119885 4.146425 3.256666 2.688096 3.861293 1.785613 1.775611 0.000000 C13H19N 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 0 170.14579999999995 AuxInfo=1/0/N:13,14,9,7,8,4,10,6,11,12,5,3,2,1/E:(1,2)/CRV:5.3,7.3,9.2,10.3,11.3,14.1/rA:33N1CCCC3CCC3CC3C2C3CCHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4;s5s7;s5;s6;s1s3;s10;s12;s12;s2;s3;s4;s4;s6;s6;s7;s7;s8;s9;s9;s9;s10;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9630807 0.4158556 0.3675560 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= 7503 NPrTT= 37479 LenC2= 7051 LenP2D= 23718. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.30D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 176 176 177 177 177 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -560.401765492111 -560.481664337025 -0.079898844913 -560.620893832308 -0.139229495283 -559.800879579821 0.820014252487 -560.587446634221 -0.786567054400 -560.702556678129 -0.115110043908 -560.702993487347 -0.000436809218 -560.703071466888 -0.000077979541 -560.703084781981 -0.000013315093 -560.703103294551 -0.000018512570 -560.703103424595 -0.000000130044 -560.703103432743 -0.000000008148 -560.703103747197 -0.000000314454 -560.703103778270 -0.000000031073 -560.703103780359 -0.000000002090 -560.703103780457 -0.000000000097 -560.703103780466 -0.000000000009 -560.703103780 17 5.575471361159e+02 -3.039090699486e+03 1.051395067635e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890030. IVT= 116104 IEndB= 116104 NGot= 939524096 MDV= 812501647 LenX= 812501647 LenY= 812469522 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= 15931 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129783530. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 6.55D-15 1.00D-09 XBig12= 2.41D+02 9.91D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 6.55D-15 1.00D-09 XBig12= 8.02D+01 1.77D+00. 99 vectors produced by pass 2 Test12= 6.55D-15 1.00D-09 XBig12= 1.77D-01 2.95D-02. 99 vectors produced by pass 3 Test12= 6.55D-15 1.00D-09 XBig12= 9.69D-05 1.04D-03. 44 vectors produced by pass 4 Test12= 6.55D-15 1.00D-09 XBig12= 9.76D-09 1.87D-05. 3 vectors produced by pass 5 Test12= 6.55D-15 1.00D-09 XBig12= 4.49D-13 6.58D-08. InvSVY: IOpt=1 It= 1 EMax= 4.78D-15 Solved reduced A of dimension 443 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 175.136 3.139 126.955 10.847 2.811 123.647 284.406 17.857 198.264 26.566 -1.263 234.259 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1890.300S 2017-09-21T14:54:10.000+02:00 -14.00267 -9.94258 -9.93675 -9.92060 -9.91492 -9.91059 -9.90806 -9.90461 -9.90196 -9.89650 -9.89585 -9.89440 -9.89187 -9.89124 -0.82724 -0.77936 -0.74005 -0.70863 -0.69981 -0.65956 -0.62833 -0.61797 -0.59562 -0.55332 -0.54689 -0.48092 -0.46389 -0.44751 -0.42653 -0.41075 -0.40364 -0.40276 -0.38746 -0.38479 -0.36966 -0.36462 -0.35157 -0.34580 -0.34330 -0.33486 -0.33145 -0.32499 -0.32171 -0.31068 -0.29807 -0.29473 -0.28803 -0.28672 -0.27146 -0.26374 -0.21476 -0.20012 -0.02790 -0.01081 -0.00072 0.00459 0.06404 0.07762 0.08425 0.09130 0.09894 0.10807 0.11065 0.12206 0.12522 0.12676 0.13710 0.14203 0.14667 0.14933 0.15586 0.15848 0.16828 0.17178 0.17794 0.17871 0.18691 0.19248 0.19919 0.20653 0.20953 0.21636 0.22156 0.22445 0.23993 0.24364 0.25582 0.26407 0.26938 0.27919 0.28613 0.29676 0.30887 0.31601 0.32739 0.33312 0.33727 0.34382 0.35260 0.36189 0.36907 0.37243 0.38259 0.38371 0.39592 0.39950 0.42170 0.42725 0.44015 0.44870 0.45399 0.47681 0.48474 0.49490 0.50124 0.50927 0.51971 0.53251 0.54662 0.57184 0.58423 0.59330 0.60949 0.61645 0.63827 0.66089 0.69616 0.70092 0.74439 0.77467 0.80764 0.83108 0.84747 0.87224 0.90921 0.92811 0.93095 0.95386 0.96498 0.99150 1.00398 1.02876 1.04273 1.07073 1.07281 1.08241 1.09059 1.10278 1.11117 1.13668 1.14278 1.15031 1.17100 1.18520 1.23719 1.24451 1.28241 1.30501 1.32052 1.34759 1.35959 1.39866 1.43153 1.46288 22.37171 22.43957 22.51772 22.58975 22.60133 22.62268 22.64187 22.65039 22.65913 22.67327 22.70262 22.73377 22.74736 31.50078 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 N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.022481 -0.173213 -0.145972 -0.463044 0.449002 -0.556960 -0.438997 -0.389527 -0.836176 -0.316238 -0.207167 0.386720 -0.788012 -0.804838 0.227514 0.268769 0.226300 0.216763 0.228938 0.219658 0.238583 0.214119 0.210070 0.219035 0.228239 0.230345 0.225672 0.219397 0.219834 0.227904 0.235511 0.222159 0.228095 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 N C C C C C C C C C C C C C -0.022481 0.054301 0.122797 -0.019981 0.449002 -0.108364 0.013704 -0.179457 -0.158557 -0.090566 -0.207167 0.386720 -0.120878 -0.119072 0.00000 8.41776767e-01 7.42638487e-01 -1.19990727e+00 1.75136199e+02 3.13926385e+00 1.26954779e+02 1.08466668e+01 2.81099081e+00 1.23647239e+02 -21.5362 -7.5594 -5.8536 -0.0007 -0.0001 0.0005 20.2469 30.9298 66.6977 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.1481 30.6822 66.6296 83.5541 110.5703 121.3035 131.2335 148.9098 177.7339 210.2417 222.9417 265.2593 299.7645 307.0970 327.8242 371.4655 388.9133 418.8295 446.5474 460.7666 540.4918 570.4661 576.3142 581.6911 679.6809 738.1200 780.2511 807.9795 828.8986 846.8977 875.9010 904.8858 934.7393 949.6280 966.5310 979.9367 990.5314 1022.5609 1024.6460 1047.7816 1056.5753 1078.7702 1082.3716 1110.5930 1121.0797 1146.6200 1172.4366 1180.7596 1183.7944 1235.7914 1260.9600 1268.1849 1285.8173 1304.6404 1327.6135 1340.0143 1346.3422 1352.0418 1364.8660 1390.6333 1395.7633 1401.1675 1454.3057 1457.6197 1460.6925 1462.6185 1467.1147 1470.8755 1472.2083 1475.5582 1488.4541 1684.9852 1689.5740 2183.3043 2959.6487 2959.7637 2961.6233 2965.7032 2977.0933 2991.4338 2994.8148 3001.7446 3016.1028 3030.3271 3031.5665 3035.2795 3044.3165 3061.8990 3078.4906 3079.0258 3084.6787 3090.6876 3098.9982 3.2961 3.5236 3.2737 2.9783 3.0224 2.4892 1.3508 1.2202 1.2334 2.8888 2.5589 2.2684 2.6691 2.5337 2.4940 2.6679 3.5025 2.7307 4.5845 2.3873 3.1773 4.3119 4.3872 3.1328 2.1264 3.0656 3.1993 1.4645 1.5428 1.6366 2.1651 2.6774 2.0965 1.3832 2.2370 2.2091 1.2529 2.1185 1.7847 1.6117 2.1897 2.1549 1.6810 1.4031 1.9310 1.9223 1.5675 1.2561 1.8656 1.7872 1.2941 1.3235 1.3200 1.2982 1.3798 1.4701 1.6730 1.4401 1.7164 1.3024 1.2295 1.2334 1.0579 1.0734 1.0732 1.0494 1.0680 1.0675 1.0684 1.0619 1.0802 6.3073 6.7991 12.5512 1.0378 1.0373 1.0630 1.0384 1.0815 1.0725 1.0634 1.0787 1.0850 1.0967 1.0969 1.0963 1.0999 1.1031 1.0975 1.0976 1.0918 1.0965 1.0905 0.0006 0.0020 0.0086 0.0123 0.0218 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