Gaussian 09 GINC-KIMIK2133 CBGUSER 000077883 EM64L-G09RevD.01 13-Jun-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 146.12439999999998 0 1 AuxInfo=1/0/N:4,5,6,9,10,7,8,12,11,3,2,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.2,9.3,10.3,12.1/rA:25N1CC3CCCC3C3C3C3C3C2HHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s7;s8;s9s10;s1s11;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2198.inp" -scrdir="/scratch/" chk=000077883.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000077883 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 14 12 12 12 12 12 12 12 12 12 12 12 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 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 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 (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 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 3 4 5 6 7 8 13 14 15 16 17 18 19 20 21 9 22 10 23 11 24 11 25 12 1.1619 1.5377 1.5441 1.5441 1.5455 1.3722 1.3723 1.0964 1.0954 1.0966 1.0955 1.0964 1.0965 1.0972 1.0965 1.0964 1.395 1.0847 1.3949 1.0824 1.3948 1.0874 1.3949 1.0876 1.429 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 2 2 7 2 2 2 13 13 14 2 2 2 16 16 17 2 2 2 19 19 20 3 3 9 3 3 10 7 7 11 8 8 11 9 9 10 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 4 5 6 5 6 6 7 8 8 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 9 22 22 10 23 23 11 24 24 11 25 25 10 12 12 109.6534 109.6666 113.867 109.1959 107.1705 107.1622 118.3487 118.3017 123.3496 111.0826 112.4496 111.1002 106.8392 107.6525 107.4719 112.4463 111.0841 111.0964 106.8329 107.4823 107.6543 110.7435 112.0009 112.001 106.5212 106.5263 108.7515 118.3311 122.9508 118.718 118.3234 124.7916 116.8849 119.9907 119.1528 120.8565 119.9989 119.1857 120.8154 120.0063 119.99 120.0036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A43 A44 1 1 12 12 11 11 24 24 -1 -2 179.9867 estimate D2E/DX2|estimate D2E/DX2 179.9985 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 4 4 5 5 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 2 2 8 8 2 2 7 7 3 3 22 22 3 3 23 23 7 7 24 24 8 8 25 25 2 2 2 2 2 2 2 2 2 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 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 7 8 7 8 7 8 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 9 22 9 22 10 23 10 23 11 24 11 24 11 25 11 25 10 12 10 12 9 12 9 12 59.9918 -120.0615 -59.9027 120.044 -179.9549 -0.0082 177.5695 -62.7465 57.7602 -62.2488 57.4352 177.9419 53.5112 173.1952 -66.2981 62.763 -177.5622 -57.7521 -57.4106 62.2642 -177.9257 -173.1758 -53.501 66.3091 -179.9978 -61.2475 61.2456 -58.5549 60.1953 -177.3116 58.5485 177.2988 -60.2081 179.9368 -0.0536 -0.007 -179.9974 -179.9369 0.0559 0.007 179.9998 0.0033 179.9743 179.9942 -0.0349 -0.0033 -179.979 -179.9967 0.0276 0.0 179.9018 -179.9705 -0.0687 0.0 -179.9018 179.9753 0.0735 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 136 150 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 25 25 25 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= 4851 NPrTT= 24601 LenC2= 4593 LenP2D= 16196. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 6.45D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00230 0.00257 0.00267 0.01526 0.01708 0.02156 0.02156 0.02157 0.02157 0.02218 0.02297 0.02322 0.02419 0.04928 0.05212 0.05278 0.05356 0.05360 0.05518 0.05526 0.05590 0.06308 0.07681 0.13934 0.15197 0.15457 0.15925 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16044 0.16086 0.16472 0.21216 0.22050 0.23043 0.25752 0.26326 0.27960 0.28160 0.29291 0.32480 0.33853 0.34017 0.34068 0.34075 0.34078 0.34083 0.34165 0.34193 0.34308 0.35100 0.35124 0.35330 0.36323 0.40660 0.42391 0.43526 0.44138 0.46490 0.50346 0.51121 1.20138 RFO step: Lambda=-2.90776495D-07. 1 2 0.00056421 0.00000017 0.00000021 0.00000015 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 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 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 2.26132 2.92227 2.94645 2.94646 2.92930 2.69112 2.68267 2.08991 2.08721 2.08853 2.08721 2.08991 2.08853 2.08814 2.08953 2.08953 2.65572 2.07033 2.66399 2.06607 2.68896 2.06864 2.68276 2.06889 2.72007 1.90579 1.90578 1.96236 1.90896 1.89018 1.89019 2.09170 2.14257 2.04892 1.92032 1.95212 1.93611 1.88127 1.88915 1.88278 1.95211 1.92032 1.93611 1.88127 1.88277 1.88915 1.90896 1.95250 1.95250 1.87676 1.87676 1.89331 2.12566 2.09098 2.06655 2.12243 2.09371 2.06705 2.09483 2.10247 2.08589 2.09772 2.09979 2.08568 2.07683 2.10264 2.10372 3.14119 3.14196 1.04310 -2.09849 -1.04339 2.09821 3.14145 -0.00014 -3.12790 -1.03758 1.06540 -1.04338 1.04695 -3.13326 1.01316 3.10349 -1.07672 1.03762 3.12795 -1.06535 -1.04691 1.04342 3.13331 -3.10345 -1.01312 1.07677 3.14152 -1.06426 1.06411 -1.03432 1.04308 -3.11173 1.03418 3.11158 -1.04323 3.14159 -0.00001 -0.00001 3.14158 -3.14159 0.00000 0.00001 -3.14159 0.00000 3.14158 -3.14159 -0.00001 -0.00001 -3.14159 -3.14159 0.00001 0.00000 3.14157 -3.14158 0.00000 0.00000 -3.14157 3.14158 0.00001 -0.00020 -0.00022 0.00002 0.00002 0.00008 -0.00003 -0.00003 -0.00002 0.00004 0.00002 0.00004 -0.00002 0.00002 -0.00001 0.00002 0.00002 0.00007 -0.00001 0.00009 -0.00001 0.00006 0.00002 0.00004 0.00002 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00008 -0.00002 0.00010 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00002 0.00003 0.00000 -0.00001 -0.00002 -0.00006 0.00001 0.00005 -0.00006 0.00005 0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00002 -0.00001 0.00003 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00004 -0.00004 -0.00004 0.00000 -0.00002 0.00001 0.00004 0.00006 0.00004 0.00006 0.00004 0.00004 0.00003 0.00004 0.00004 0.00011 0.00000 0.00010 0.00002 0.00000 0.00002 0.00004 0.00002 0.00008 -0.00010 -0.00010 -0.00016 0.00009 0.00014 0.00014 0.00000 -0.00008 0.00008 -0.00001 -0.00001 0.00004 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00004 -0.00002 0.00000 0.00000 -0.00008 0.00003 0.00003 0.00005 0.00005 -0.00006 -0.00003 0.00006 -0.00003 -0.00004 0.00006 -0.00002 -0.00004 -0.00002 0.00006 -0.00004 0.00000 0.00003 0.00007 -0.00002 -0.00004 -0.00012 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00018 0.00014 0.00016 0.00006 0.00001 0.00003 0.00035 0.00031 0.00033 -0.00014 -0.00018 -0.00016 -0.00001 -0.00006 -0.00003 -0.00031 -0.00035 -0.00033 0.00001 0.00003 -0.00001 -0.00012 -0.00010 -0.00014 0.00014 0.00016 0.00012 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 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00026 -0.00073 0.00013 0.00013 0.00029 -0.00009 -0.00011 -0.00010 0.00004 0.00003 0.00004 -0.00010 0.00003 -0.00008 0.00002 0.00002 0.00008 -0.00005 0.00012 -0.00008 0.00010 0.00003 0.00003 0.00003 -0.00011 -0.00008 -0.00010 0.00039 -0.00025 0.00001 0.00001 -0.00031 -0.00006 0.00037 -0.00014 0.00006 0.00000 0.00006 0.00004 -0.00001 0.00005 -0.00014 0.00000 0.00007 -0.00001 0.00004 -0.00007 0.00015 0.00016 -0.00014 -0.00015 0.00002 -0.00027 0.00002 0.00025 -0.00025 0.00025 0.00000 0.00014 -0.00002 -0.00012 0.00013 -0.00010 -0.00003 -0.00012 -0.00003 0.00015 -0.00017 -0.00121 0.00007 0.00003 0.00048 0.00045 0.00028 0.00025 0.00043 0.00045 0.00048 0.00011 0.00013 0.00015 -0.00001 0.00002 0.00004 -0.00057 -0.00054 -0.00058 -0.00025 -0.00023 -0.00027 -0.00014 -0.00012 -0.00016 0.00021 0.00009 0.00034 0.00036 0.00024 0.00050 0.00009 -0.00003 0.00022 -0.00002 -0.00001 0.00001 0.00002 0.00002 0.00003 -0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00004 -0.00001 0.00002 -0.00002 -0.00005 0.00000 -0.00003 -0.00019 -0.00069 0.00009 0.00009 0.00029 -0.00011 -0.00009 -0.00006 0.00010 0.00007 0.00010 -0.00006 0.00007 -0.00005 0.00006 0.00006 0.00019 -0.00005 0.00022 -0.00005 0.00011 0.00006 0.00007 0.00005 -0.00003 -0.00018 -0.00020 0.00023 -0.00016 0.00015 0.00015 -0.00031 -0.00013 0.00045 -0.00015 0.00004 0.00004 0.00004 0.00004 -0.00001 0.00003 -0.00015 0.00004 0.00005 -0.00001 0.00004 -0.00016 0.00018 0.00019 -0.00009 -0.00010 -0.00004 -0.00030 0.00007 0.00022 -0.00029 0.00031 -0.00002 0.00011 -0.00004 -0.00007 0.00009 -0.00010 0.00001 -0.00006 -0.00005 0.00010 -0.00029 -0.00124 0.00007 0.00003 0.00049 0.00046 0.00029 0.00025 0.00061 0.00059 0.00064 0.00016 0.00014 0.00019 0.00035 0.00032 0.00037 -0.00070 -0.00072 -0.00074 -0.00026 -0.00028 -0.00030 -0.00044 -0.00047 -0.00048 0.00022 0.00012 0.00033 0.00024 0.00014 0.00036 0.00023 0.00013 0.00034 -0.00002 -0.00001 0.00001 0.00002 0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00002 0.00000 0.00001 -0.00002 0.00001 0.00005 -0.00001 0.00003 -0.00002 -0.00006 0.00001 -0.00003 2.26112 2.92158 2.94654 2.94654 2.92960 2.69102 2.68257 2.08986 2.08731 2.08860 2.08732 2.08986 2.08860 2.08809 2.08959 2.08959 2.65591 2.07028 2.66421 2.06602 2.68907 2.06870 2.68284 2.06894 2.72003 1.90560 1.90558 1.96259 1.90880 1.89033 1.89034 2.09138 2.14244 2.04936 1.92017 1.95216 1.93615 1.88131 1.88919 1.88277 1.95215 1.92017 1.93615 1.88132 1.88277 1.88919 1.90881 1.95268 1.95268 1.87667 1.87666 1.89327 2.12536 2.09105 2.06677 2.12214 2.09402 2.06703 2.09493 2.10243 2.08583 2.09781 2.09969 2.08569 2.07677 2.10260 2.10382 3.14090 3.14072 1.04317 -2.09845 -1.04290 2.09866 -3.14145 0.00011 -3.12729 -1.03698 1.06604 -1.04322 1.04709 -3.13308 1.01351 3.10381 -1.07635 1.03692 3.12723 -1.06609 -1.04717 1.04314 3.13300 -3.10389 -1.01358 1.07628 -3.14144 -1.06414 1.06444 -1.03408 1.04322 -3.11138 1.03440 3.11171 -1.04289 3.14157 -0.00002 0.00000 -3.14158 -3.14157 0.00003 -0.00001 3.14159 -0.00001 -3.14159 3.14158 0.00000 0.00002 -3.14159 -3.14158 -0.00001 0.00001 -3.14156 -3.14159 0.00002 -0.00002 3.14155 3.14159 -0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000225 0.000036 0.002255 0.000564 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.012689e-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 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 3 4 5 6 7 8 13 14 15 16 17 18 19 20 21 9 22 10 23 11 24 11 25 12 1.1966 1.5464 1.5592 1.5592 1.5501 1.4241 1.4196 1.1059 1.1045 1.1052 1.1045 1.1059 1.1052 1.105 1.1057 1.1057 1.4053 1.0956 1.4097 1.0933 1.4229 1.0947 1.4197 1.0948 1.4394 -DE/DX = -0.0002|-DE/DX = -0.0002|-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 = 0.0001|-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 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 3 3 3 4 4 5 2 2 7 2 2 2 13 13 14 2 2 2 16 16 17 2 2 2 19 19 20 3 3 9 3 3 10 7 7 11 8 8 11 9 9 10 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 4 5 6 5 6 6 7 8 8 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 9 22 22 10 23 23 11 24 24 11 25 25 10 12 12 109.1936 109.1934 112.4349 109.3754 108.2994 108.2999 119.8454 122.7603 117.3942 110.0261 111.848 110.9307 107.789 108.2402 107.8751 111.8478 110.0264 110.9308 107.7889 107.875 108.2401 109.3756 111.8699 111.87 107.5303 107.5305 108.4789 121.7913 119.8042 118.4045 121.6062 119.9606 118.4332 120.0246 120.4624 119.5129 120.1903 120.3089 119.5008 118.9934 120.4726 120.534 -DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-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 A43 1 12 11 24 -1 179.9769 -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 4 4 5 5 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 2 2 8 8 2 2 7 7 3 3 22 22 3 3 23 23 7 7 24 24 8 8 25 2 2 2 2 2 2 2 2 2 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 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 7 8 7 8 7 8 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 9 22 9 22 10 23 10 23 11 24 11 24 11 25 11 25 10 12 10 12 9 12 9 59.7654 -120.2345 -59.7816 120.2185 -180.0083 -0.0083 -179.2157 -59.4487 61.0428 -59.7813 59.9858 -179.5228 58.05 177.817 -61.6915 59.4512 179.2183 -61.0401 -59.9834 59.7837 179.5253 -177.8143 -58.0473 61.6943 -180.0043 -60.9778 60.9691 -59.2625 59.764 -178.2891 59.2539 178.2803 -59.7728 179.9997 -0.0005 -0.0004 -180.0006 -179.9996 0.0 0.0005 180.0001 0.0002 -180.0007 180.0004 -0.0005 -0.0003 -179.9996 -179.9999 0.0008 0.0 -180.001 -179.9991 -0.0002 0.0 180.0011 179.9994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 146.12439999999998 AuxInfo=1/0/N:4,5,6,9,10,7,8,12,11,3,2,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.2,9.3,10.3,12.1/rA:25N1CC3CCCC3C3C3C3C3C2HHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s7;s8;s9s10;s1s11;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.872001 0.000000 5.334301 1.537700 0.000000 7.533377 1.544116 2.519121 0.000000 7.533246 1.544068 2.519286 2.517200 0.000000 7.629086 1.545480 2.583826 2.486325 2.486154 0.000000 4.836336 2.500248 1.372188 3.025381 3.024838 3.845944 0.000000 4.836618 2.499747 1.372316 3.558970 3.558987 2.821122 2.415900 0.000000 3.502900 3.782100 2.376080 4.319599 4.318533 4.958606 1.395000 2.789825 0.000000 3.503342 3.781637 2.376009 4.708643 4.708027 4.213527 2.789674 1.394901 2.416000 0.000000 2.590901 4.281101 2.743401 5.016655 5.015611 5.105631 2.415929 2.415992 1.394805 1.394863 0.000000 1.161900 5.710101 4.172401 6.397442 6.396984 6.490831 3.722666 3.722789 2.445424 2.445642 1.429001 0.000000 8.615335 2.191875 3.483405 1.096388 2.787032 2.676780 4.052846 4.452222 5.383979 5.690585 6.079818 7.473591 0.000000 7.428319 2.208160 2.815605 1.095390 2.768302 3.467546 2.793292 4.051026 4.060036 5.009145 5.012714 6.327946 1.760044 0.000000 7.344048 2.192222 2.755940 1.096556 3.484301 2.783722 3.323316 3.504556 4.414634 4.552527 4.932371 6.244801 1.770212 1.767365 0.000000 7.428475 2.208146 2.815941 2.768083 1.095481 3.467455 2.792870 4.051275 4.059108 5.008830 5.011923 6.327761 3.129418 2.567500 3.778886 0.000000 8.615239 2.191873 3.483558 2.787182 1.096418 2.676522 4.052520 4.452201 5.383168 5.690034 6.078950 7.473209 2.608400 3.129933 3.803698 1.760070 0.000000 7.343573 2.192095 2.756014 3.484233 1.096506 2.783542 3.322203 3.504451 4.412562 4.551250 4.930303 6.243752 3.803582 3.778931 4.345200 1.767516 1.770216 0.000000 8.698644 2.189448 3.528565 2.713269 2.713023 1.097242 4.674315 3.911970 5.890884 5.306146 6.152529 7.553035 2.438896 3.704889 3.133788 3.704642 2.438507 3.133574 0.000000 7.537449 2.204623 2.878162 2.745398 3.467481 1.096458 4.173679 2.795561 5.141401 4.102207 5.112409 6.433914 3.004574 3.791752 2.592477 4.353604 3.698036 3.803364 1.757954 0.000000 7.537133 2.204604 2.878136 3.467605 2.745302 1.096431 4.173252 2.795420 5.140580 4.101516 5.111481 6.433375 3.698293 4.353656 3.803477 3.791789 3.004403 2.592381 1.757990 1.782500 0.000000 5.634342 2.728531 2.162977 2.901649 2.901150 4.245320 1.084657 3.407206 2.139297 3.874137 3.390030 4.582938 3.820518 2.317570 3.406459 2.317000 3.820278 3.405461 4.881142 4.694130 4.693791 0.000000 5.610887 2.758433 2.179411 3.862862 3.863287 2.445014 3.416524 1.082367 3.871038 2.117244 3.374765 4.561826 4.578103 4.581639 3.741720 4.582218 4.578392 3.742425 3.516390 2.236388 2.236798 4.332599 0.000000 3.501874 4.645284 3.360079 5.010162 5.009127 5.933710 2.146259 3.877154 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2.818399 0.000000 3.573207 3.902115 2.469860 4.817026 4.816933 4.323874 2.814365 1.409720 2.449180 0.000000 2.636036 4.413717 2.867668 5.130679 5.130676 5.227082 2.449685 2.452664 1.422937 1.419658 0.000000 1.196637 5.853071 4.307066 6.520794 6.520799 6.626478 3.767727 3.771208 2.484750 2.482670 1.439398 0.000000 8.782107 2.198906 3.497385 1.105935 2.780773 2.739709 4.106498 4.574738 5.455664 5.821586 6.203561 7.606680 0.000000 7.503758 2.220989 2.793810 1.104506 2.809557 3.502699 2.798881 4.086533 4.065468 5.047869 5.051358 6.372370 1.785888 0.000000 7.544409 2.209925 2.793232 1.105203 3.517528 2.783492 3.419268 3.606670 4.536038 4.681808 5.082676 6.409683 1.791568 1.786275 0.000000 7.503672 2.220990 2.793825 2.809536 1.104506 3.502705 2.799060 4.086446 4.065601 5.047803 5.051382 6.372404 3.146157 2.622608 3.831961 0.000000 8.782012 2.198913 3.497388 2.780799 1.105935 2.739704 4.106617 4.574637 5.455753 5.821504 6.203560 7.606687 2.558183 3.146222 3.797446 1.785888 0.000000 7.544181 2.209929 2.793209 3.517528 1.105203 2.783530 3.419453 3.606450 4.536163 4.681620 5.082637 6.409656 3.797436 3.831968 4.382345 1.786274 1.791567 0.000000 8.874166 2.181839 3.520522 2.736931 2.736870 1.104998 4.733964 4.013626 5.977504 5.423028 6.277734 7.692125 2.490484 3.751352 3.114864 3.751295 2.490402 3.114804 0.000000 7.697486 2.214149 2.861193 2.779333 3.505907 1.105729 4.214802 2.870139 5.214800 4.196316 5.218666 6.556930 3.091948 3.814152 2.585031 4.387981 3.761783 3.814076 1.783175 0.000000 7.697297 2.214150 2.861125 3.505901 2.779418 1.105730 4.214827 2.869908 5.214787 4.196115 5.218561 6.556825 3.761822 4.387983 3.814011 3.814229 3.092042 2.585154 1.783177 1.794525 0.000000 5.720983 2.765928 2.186141 2.931224 2.931496 4.279629 1.095569 3.429670 2.154083 3.909786 3.432585 4.636743 3.830155 2.307282 3.479059 2.307649 3.830387 3.479420 4.916359 4.719340 4.719444 0.000000 5.722025 2.824582 2.181939 3.934453 3.934257 2.514211 3.429290 1.093318 3.911537 2.156470 3.432408 4.637139 4.688582 4.605491 3.805681 4.605336 4.688403 3.805329 3.596709 2.291461 2.291068 4.347601 0.000000 3.552720 4.746619 3.462204 5.091190 5.091346 6.026127 2.175586 3.913077 1.094678 3.440854 2.181224 2.707508 6.122223 4.554819 5.272535 4.555022 6.122369 5.272755 6.901926 6.232274 6.232304 2.481554 5.006199 0.000000 3.551783 4.780984 3.458928 5.727628 5.727494 4.932268 3.909175 2.178001 3.441425 1.094811 2.178252 2.705327 6.692880 6.051921 5.493445 6.051818 6.692756 5.493186 6.034221 4.672101 4.671845 5.004584 2.482849 4.345527 0.000000 2.4914187 0.4688255 0.4330638 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= 143 143 143 143 143 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 4851 NPrTT= 24601 LenC2= 4585 LenP2D= 16101. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 7.23D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 142 142 142 143 143 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -480.783841616575 -480.838826675078 -0.054985058503 -480.952563186958 -0.113736511880 -480.440060644696 0.512502542262 -480.972764996987 -0.532704352291 -481.029162469166 -0.056397472179 -481.029955972191 -0.000793503024 -481.030051995777 -0.000096023587 -481.030064493978 -0.000012498200 -481.029986070534 0.000078423443 -481.029986306659 -0.000000236125 -481.029986218658 0.000000088001 -481.029986348365 -0.000000129707 -481.029986355772 -0.000000007407 -481.029986356276 -0.000000000504 -481.029986356314 -0.000000000039 -481.029986356324 -0.000000000010 -481.029986356 17 4.791787788865e+02 -2.406153632630e+03 8.009171612203e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255326. IVT= 84592 IEndB= 84592 NGot= 4160749568 MDV= 4103082431 LenX= 4103082431 LenY= 4103060674 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.12160886e+00 4.00408604e-03 -6.73293373e-04 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 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.075043811 0.000053876 0.000071820 -0.012372480 -0.000088336 0.000070916 -0.067706173 0.008634574 -0.000074447 0.000305225 -0.002341010 0.003704923 0.000315869 -0.002429228 -0.003683432 0.001776232 0.000786965 0.000031847 0.025098775 -0.020728812 -0.000028896 0.028994125 0.020439856 -0.000028949 -0.002840741 -0.022119679 0.000029858 0.001340049 0.018703520 0.000021909 0.018436023 0.001472889 0.000092868 -0.064001216 -0.000139628 -0.000134194 -0.006276290 0.000955587 -0.001118775 0.002860263 -0.006024136 -0.000358573 0.002196197 0.002891653 0.004896360 0.002847055 -0.005964750 0.000348044 -0.006255775 0.000965822 0.001120900 0.002210607 0.002886565 -0.004929655 -0.004742930 -0.003497645 -0.000002785 0.002544234 0.003652470 0.004639561 0.002549849 0.003654492 -0.004653539 -0.005117500 -0.003596657 0.000003496 -0.007802136 0.001882582 0.000002724 0.005281455 -0.002906880 -0.000013208 0.005315472 0.002855909 -0.000008774 0.075043811 0.015761199 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -481.042441027069 -481.042946470040 -0.000505442971 -481.042951337065 -0.000004867024 -481.042953186046 -0.000001848981 -481.042956892336 -0.000003706290 -481.042869155467 0.000087736869 -481.042869363727 -0.000000208260 -481.042869262178 0.000000101549 -481.042869396487 -0.000000134308 -481.042869406070 -0.000000009583 -481.042869406691 -0.000000000621 -481.042869406740 -0.000000000049 -481.042869406745 -0.000000000005 -481.042869406742 0.000000000003 -481.042869407 14 4.783850570004e+02 -2.384041978234e+03 7.903328622796e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255326. IVT= 84592 IEndB= 84592 NGot= 4160749568 MDV= 4103082431 LenX= 4103082431 LenY= 4103060674 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 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 -14.014763 -9.953737 -9.947863 -9.935076 -9.934461 -9.931109 -9.931063 -9.922696 -9.922045 -9.895032 -9.894846 -9.894836 -0.836832 -0.803286 -0.757460 -0.698093 -0.697351 -0.629416 -0.626854 -0.594600 -0.565583 -0.510835 -0.509373 -0.437090 -0.435659 -0.416288 -0.402459 -0.395529 -0.386735 -0.368972 -0.365883 -0.350644 -0.343199 -0.332528 -0.330232 -0.311202 -0.303873 -0.297760 -0.296287 -0.295048 -0.288357 -0.247223 -0.232022 -0.080974 -0.056662 -0.013156 0.025445 0.062484 0.075739 0.093672 0.095999 0.105501 0.111232 0.113510 0.119154 0.138075 0.141931 0.153460 0.153860 0.159323 0.165193 0.170835 0.187506 0.196362 0.199697 0.219192 0.225465 0.231387 0.239130 0.255362 0.259517 0.270359 0.272259 0.281852 0.294621 0.294813 0.308330 0.308427 0.343125 0.343281 0.357543 0.358166 0.373221 0.375813 0.381756 0.391493 0.394966 0.404408 0.419326 0.419966 0.433595 0.438201 0.441490 0.468296 0.485498 0.490442 0.507275 0.517233 0.542399 0.581518 0.611505 0.623579 0.630491 0.639280 0.674116 0.701207 0.726145 0.746619 0.802842 0.847438 0.871889 0.903486 0.941083 0.942294 0.954437 1.007368 1.014850 1.034908 1.037104 1.075558 1.077581 1.077605 1.129421 1.134825 1.139848 1.153824 1.176056 1.237425 1.245852 1.288121 1.329417 1.346597 1.430345 1.485293 22.295946 22.505958 22.553266 22.559542 22.608690 22.619330 22.629315 22.663134 22.698017 22.719550 22.770295 31.484344 22.048173 15.955315 15.947664 15.960515 15.955363 15.954116 15.954776 15.954083 15.954134 15.956132 15.956099 15.957147 2.164825 1.535903 1.430282 1.601700 1.599270 1.329747 1.336893 1.572840 1.464906 1.327725 1.353092 1.223505 1.276816 1.229415 0.965401 1.164728 1.082425 1.372122 0.958984 1.041313 1.097445 1.271704 1.054627 1.199309 1.716171 1.552549 1.279064 1.525321 1.414906 1.143011 1.353011 1.549435 1.389285 1.870435 1.772635 1.104829 1.175161 1.100024 1.645832 1.178270 1.142649 1.122607 1.236484 1.348929 1.225150 1.119698 1.126897 1.158364 0.920086 1.053129 0.886215 1.273969 1.237134 1.516997 1.508419 1.508967 1.669357 1.367622 1.543372 1.035661 1.304526 1.330683 1.101714 1.244890 1.755245 1.460417 1.523517 1.585335 1.704408 1.524550 1.781121 2.297153 0.949080 1.945158 2.120703 2.062520 2.062535 1.757236 1.490023 2.484724 2.142453 1.795625 1.553941 2.052346 2.174480 1.608563 1.863183 2.815355 2.804277 2.195717 1.913855 2.586947 2.205101 1.768249 2.207870 2.016391 2.345168 3.711483 3.248062 2.885544 3.176211 3.071931 3.136453 3.073693 3.068611 3.059147 2.885444 2.693682 3.034324 2.637539 2.570481 2.776070 2.600817 2.661539 2.607680 2.622226 2.558283 2.997973 2.938725 3.694956 3.068031 2.978504 57.410744 57.416103 57.408702 57.404268 57.399801 57.398107 57.396019 57.395627 57.388875 57.399142 57.381087 80.059560 4.783850570004D+02 PT695.600S 2017-06-13T16:25:09.000+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 N C C C C C C C C C C C H H H H H H H H H H H H H -0.002857 0.147724 0.531426 -0.713571 -0.713457 -0.768935 -0.400091 -0.406497 -0.429244 -0.418757 0.414264 -0.275067 0.217426 0.216636 0.227348 0.216566 0.217409 0.227353 0.227950 0.219994 0.220035 0.254478 0.271001 0.259556 0.259313 0.00000 -9.93111 -9.93106 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0.01044 1.17447 0.81388 0.75865 0.43065 0.91017 0.91453 0.73017 -0.14909 -0.28285 0.20202 1.17428 0.81427 0.72570 0.70119 0.91311 0.90633 0.87756 0.21026 0.21033 0.16108 1.17428 0.81427 0.72570 0.70119 0.91312 0.90631 0.87757 0.21026 0.21031 0.16110 1.17426 0.81424 0.72331 0.71761 0.91139 0.87411 0.91920 0.24082 0.14461 0.22485 1.17436 0.81401 0.75157 0.54398 0.92330 0.93474 0.76183 0.07688 0.15408 0.24366 1.17437 0.81399 0.74983 0.57685 0.92044 0.93929 0.75991 0.03225 0.17927 0.25375 1.17440 0.81397 0.75237 0.58324 0.92826 0.92851 0.74786 0.10982 0.13298 0.23510 1.17440 0.81397 0.75303 0.57662 0.92872 0.92823 0.74619 0.12024 0.11466 0.23333 1.17430 0.81409 0.75438 0.39652 0.86459 0.93834 0.82684 -0.09370 -0.28914 0.21741 1.17460 0.81363 0.78736 0.33425 0.95564 0.78388 0.78801 0.13949 0.26985 0.21337 0.51052 0.27652 0.51308 0.27108 0.51039 0.26442 0.51308 0.27107 0.51052 0.27652 0.51039 0.26442 0.51093 0.26798 0.51128 0.27094 0.51128 0.27095 0.51656 0.24752 0.51739 0.22663 0.51386 0.23214 0.51376 0.23258 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 N C C C C C C C C C C C H H H H H H H H H H H H H -0.025045 0.134036 0.497413 -0.694114 -0.694107 -0.744414 -0.378419 -0.399943 -0.406519 -0.389393 0.396370 -0.260075 0.212958 0.215840 0.225195 0.215848 0.212958 0.225195 0.221092 0.217782 0.217771 0.235921 0.255984 0.254000 0.253663 0.00000 -2.21986947e+00 1.67201218e-02 6.67335393e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.6423 0.0425 0.0002 5.6425 -93.5422 -65.2284 -74.7277 0.2380 0.0013 -0.0024 -15.7094 12.6043 3.1051 0.2380 0.0013 -0.0024 -120.5408 -1.0212 -0.0002 19.7627 1.2676 0.0046 11.5120 1.8639 0.0013 -0.0024 -3567.4498 -467.4953 -258.5492 10.7519 0.0025 7.1185 0.0165 -0.0268 0.0371 -550.4271 -528.4440 -134.0800 0.0065 -0.0097 -3.3225 0 -481.0428694 2.568E-9 5.4E-5 -11.6795771,9.371007,2.30857,0.1769243,0.0009553,-0.00182 C01[X(C11H13N1)] -2.2198695 0.0167201 0.0000667 @ -0.000204832 -0.000002164 0.000012350 0.000188093 0.000016732 0.000000774 -0.000039240 -0.000024502 0.000001394 -0.000020340 -0.000026334 0.000010480 -0.000018496 -0.000026296 -0.000010907 -0.000017844 0.000040246 -0.000000702 -0.000159325 -0.000084076 -0.000001752 -0.000196991 0.000057014 -0.000002151 0.000014305 0.000025354 0.000001220 0.000042014 -0.000034644 0.000001483 0.000104007 0.000026275 0.000011485 0.000185358 0.000002917 -0.000024277 0.000016723 0.000006857 -0.000018138 0.000019636 -0.000034473 0.000002455 0.000008949 0.000010421 0.000020166 0.000021319 -0.000034829 -0.000002088 0.000016805 0.000007091 0.000018748 0.000008871 0.000010490 -0.000020261 0.000013323 -0.000008158 0.000000030 -0.000004908 0.000025104 0.000013304 -0.000007732 0.000024442 -0.000013653 -0.000007773 0.000017854 -0.000000383 0.000019536 -0.000001647 0.000000498 0.000015921 -0.000016656 -0.000000094 0.000002620 0.000022982 0.000000019 146.12439999999998 AuxInfo=1/0/N:4,5,6,9,10,7,8,12,11,3,2,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.2,9.3,10.3,12.1/rA:25N1CC3CCCC3C3C3C3C3C2HHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s7;s8;s9s10;s1s11;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000077883 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C11H13N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 146.12439999999998 0 1 AuxInfo=1/0/N:4,5,6,9,10,7,8,12,11,3,2,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.2,9.3,10.3,12.1/rA:25N1CC3CCCC3C3C3C3C3C2HHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s7;s8;s9s10;s1s11;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29187.inp" -scrdir="/scratch/" chk=000077883-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 000077883 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 14 12 12 12 12 12 12 12 12 12 12 12 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 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 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 (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| 0.000205 0.000054 0.002010 0.000626 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.757819e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 634.2811652831 146 340 146 43 43 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 25 25 25 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 0 146.12439999999998 AuxInfo=1/0/N:4,5,6,9,10,7,8,12,11,3,2,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.2,9.3,10.3,12.1/rA:25N1CC3CCCC3C3C3C3C3C2HHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s7;s8;s9s10;s1s11;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.049683 0.000000 5.503704 1.546399 0.000000 7.690285 1.559194 2.531366 0.000000 7.690176 1.559197 2.531365 2.544650 0.000000 7.801035 1.550122 2.573687 2.520261 2.520271 0.000000 4.915455 2.571235 1.424080 3.085860 3.086002 3.901523 0.000000 4.919345 2.604318 1.419605 3.654700 3.654584 2.915975 2.429739 0.000000 3.574440 3.878001 2.472186 4.395380 4.395478 5.044606 1.405346 2.818399 0.000000 3.573208 3.902115 2.469860 4.817025 4.816933 4.323875 2.814365 1.409721 2.449179 0.000000 2.636036 4.413717 2.867669 5.130679 5.130677 5.227083 2.449685 2.452664 1.422937 1.419657 0.000000 1.196637 5.853071 4.307067 6.520794 6.520799 6.626479 3.767727 3.771208 2.484750 2.482670 1.439398 0.000000 8.782107 2.198906 3.497385 1.105935 2.780773 2.739709 4.106497 4.574738 5.455664 5.821586 6.203561 7.606681 0.000000 7.503759 2.220989 2.793810 1.104506 2.809558 3.502699 2.798881 4.086533 4.065468 5.047869 5.051358 6.372370 1.785888 0.000000 7.544410 2.209925 2.793232 1.105202 3.517528 2.783492 3.419268 3.606670 4.536038 4.681808 5.082677 6.409684 1.791568 1.786274 0.000000 7.503673 2.220989 2.793826 2.809537 1.104507 3.502705 2.799060 4.086446 4.065600 5.047803 5.051382 6.372404 3.146157 2.622609 3.831961 0.000000 8.782013 2.198913 3.497388 2.780800 1.105935 2.739704 4.106617 4.574638 5.455753 5.821504 6.203561 7.606687 2.558183 3.146223 3.797446 1.785889 0.000000 7.544181 2.209928 2.793209 3.517529 1.105203 2.783529 3.419453 3.606450 4.536163 4.681620 5.082637 6.409656 3.797435 3.831968 4.382345 1.786275 1.791567 0.000000 8.874167 2.181840 3.520522 2.736931 2.736870 1.104998 4.733964 4.013626 5.977504 5.423028 6.277735 7.692125 2.490484 3.751353 3.114864 3.751296 2.490402 3.114804 0.000000 7.697486 2.214149 2.861192 2.779332 3.505907 1.105729 4.214801 2.870138 5.214799 4.196316 5.218666 6.556930 3.091948 3.814151 2.585030 4.387981 3.761782 3.814076 1.783174 0.000000 7.697298 2.214151 2.861125 3.505902 2.779419 1.105730 4.214827 2.869908 5.214787 4.196115 5.218561 6.556825 3.761823 4.387983 3.814011 3.814230 3.092043 2.585154 1.783177 1.794525 0.000000 5.720984 2.765928 2.186141 2.931224 2.931497 4.279629 1.095569 3.429671 2.154083 3.909786 3.432585 4.636744 3.830155 2.307282 3.479059 2.307649 3.830388 3.479420 4.916360 4.719340 4.719444 0.000000 5.722025 2.824583 2.181939 3.934453 3.934258 2.514211 3.429290 1.093318 3.911537 2.156470 3.432409 4.637139 4.688582 4.605492 3.805682 4.605337 4.688404 3.805329 3.596710 2.291462 2.291068 4.347601 0.000000 3.552720 4.746618 3.462204 5.091189 5.091346 6.026128 2.175586 3.913078 1.094678 3.440854 2.181224 2.707508 6.122223 4.554820 5.272536 4.555022 6.122369 5.272755 6.901927 6.232274 6.232304 2.481555 5.006199 0.000000 3.551783 4.780985 3.458929 5.727628 5.727495 4.932269 3.909176 2.178002 3.441425 1.094811 2.178252 2.705328 6.692880 6.051922 5.493446 6.051818 6.692757 5.493186 6.034222 4.672102 4.671845 5.004584 2.482849 4.345527 0.000000 C11H13N 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 0 146.12439999999998 AuxInfo=1/0/N:4,5,6,9,10,7,8,12,11,3,2,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.2,9.3,10.3,12.1/rA:25N1CC3CCCC3C3C3C3C3C2HHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s7;s8;s9s10;s1s11;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 2.4914186 0.4688255 0.4330638 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= 4851 NPrTT= 24601 LenC2= 4585 LenP2D= 16101. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 7.23D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 143 143 143 143 143 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -480.816813423950 -480.861098407475 -0.044284983525 -480.947855201264 -0.086756793789 -480.576118149447 0.371737051817 -481.010159931417 -0.434041781971 -481.042050107464 -0.031890176046 -481.042875343244 -0.000825235781 -481.042942198377 -0.000066855133 -481.042959708686 -0.000017510309 -481.042869815504 0.000089893182 -481.042869935368 -0.000000119864 -481.042869989213 -0.000000053845 -481.042870071096 -0.000000081884 -481.042870099447 -0.000000028351 -481.042870101928 -0.000000002480 -481.042870102053 -0.000000000125 -481.042870102069 -0.000000000016 -481.042870102079 -0.000000000010 -481.042870102 18 4.783850516480e+02 -2.384041923541e+03 7.903328365082e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255278. IVT= 84544 IEndB= 84544 NGot= 402653184 MDV= 344986095 LenX= 344986095 LenY= 344964338 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= 10731 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652784 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59178128. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 5.68D-15 1.28D-09 XBig12= 3.87D+02 1.51D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.68D-15 1.28D-09 XBig12= 2.19D+02 3.26D+00. 75 vectors produced by pass 2 Test12= 5.68D-15 1.28D-09 XBig12= 1.64D+00 1.41D-01. 75 vectors produced by pass 3 Test12= 5.68D-15 1.28D-09 XBig12= 9.16D-04 5.96D-03. 41 vectors produced by pass 4 Test12= 5.68D-15 1.28D-09 XBig12= 3.29D-07 9.55D-05. 7 vectors produced by pass 5 Test12= 5.68D-15 1.28D-09 XBig12= 2.77D-11 5.68D-07. 1 vectors produced by pass 6 Test12= 5.68D-15 1.28D-09 XBig12= 2.54D-15 6.96D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 349 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 188.216 -0.488 110.992 -0.002 0.000 73.691 349.131 -1.060 217.786 -0.013 0.000 111.911 (Enter /mnt/data/applications/G09/g09/l716.exe) PT902.400S 2017-06-13T16:29:08.000+02:00 -14.01476 -9.95374 -9.94786 -9.93508 -9.93446 -9.93111 -9.93106 -9.92270 -9.92205 -9.89503 -9.89485 -9.89484 -0.83683 -0.80329 -0.75746 -0.69809 -0.69735 -0.62942 -0.62685 -0.59460 -0.56558 -0.51083 -0.50937 -0.43709 -0.43566 -0.41629 -0.40246 -0.39553 -0.38674 -0.36897 -0.36588 -0.35064 -0.34320 -0.33253 -0.33023 -0.31120 -0.30387 -0.29776 -0.29629 -0.29505 -0.28836 -0.24722 -0.23202 -0.08097 -0.05666 -0.01316 0.02545 0.06248 0.07574 0.09367 0.09600 0.10550 0.11123 0.11351 0.11915 0.13808 0.14193 0.15346 0.15386 0.15932 0.16519 0.17083 0.18751 0.19636 0.19970 0.21919 0.22546 0.23139 0.23913 0.25536 0.25952 0.27036 0.27226 0.28185 0.29462 0.29481 0.30833 0.30843 0.34312 0.34328 0.35754 0.35817 0.37322 0.37581 0.38176 0.39149 0.39497 0.40441 0.41933 0.41997 0.43359 0.43820 0.44149 0.46830 0.48550 0.49044 0.50727 0.51723 0.54240 0.58152 0.61151 0.62358 0.63049 0.63928 0.67412 0.70121 0.72615 0.74662 0.80284 0.84744 0.87189 0.90349 0.94108 0.94229 0.95444 1.00737 1.01485 1.03491 1.03710 1.07556 1.07758 1.07760 1.12942 1.13482 1.13985 1.15382 1.17606 1.23743 1.24585 1.28812 1.32942 1.34660 1.43034 1.48529 22.29595 22.50596 22.55327 22.55954 22.60869 22.61933 22.62931 22.66313 22.69802 22.71955 22.77029 31.48434 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 N C C C C C C C C C C C H H H H H H H H H H H H H -0.025046 0.134036 0.497408 -0.694116 -0.694109 -0.744417 -0.378421 -0.399937 -0.406523 -0.389387 0.396369 -0.260074 0.212959 0.215841 0.225196 0.215849 0.212959 0.225195 0.221095 0.217783 0.217772 0.235921 0.255985 0.254001 0.253662 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 N C C C C C C C C C C C -0.025046 0.134036 0.497408 -0.040120 -0.040106 -0.087767 -0.142500 -0.143952 -0.152522 -0.135725 0.396369 -0.260074 0.00000 2.21990594e+00 1.00483714e-02 -1.12166133e-04 1.88215725e+02 -4.87899036e-01 1.10992340e+02 -2.49802369e-03 1.59743293e-05 7.36906237e+01 -17.9513 -7.4345 -2.4070 -0.0007 0.0004 0.0008 42.2298 69.8701 126.7211 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 42.1572 69.8524 126.7211 168.6680 203.2154 224.0114 246.3942 284.3347 313.6522 317.6554 320.4120 375.2471 401.0071 445.9437 463.0402 500.4742 548.8478 577.5647 610.7662 643.1903 750.2458 769.8206 834.9621 849.9238 854.2036 919.9250 930.7608 941.3335 972.4059 982.0105 1008.9154 1019.0918 1024.1806 1106.7278 1124.3355 1193.4211 1204.5830 1214.5328 1216.8662 1272.3205 1311.0302 1353.0912 1376.3426 1376.5167 1405.5657 1411.1799 1459.0053 1464.1406 1467.3974 1478.7120 1486.8764 1495.2866 1501.9285 1559.2096 1616.3536 2175.3951 2974.5726 2974.9714 2980.1673 3071.0376 3071.2392 3071.8583 3079.2785 3080.5244 3081.9364 3133.8615 3148.2948 3160.7974 3172.3069 3.2190 4.8928 6.7008 2.3446 1.3097 2.2196 1.2747 3.6008 2.8193 1.0999 2.5487 2.5853 2.8177 3.0119 3.2927 5.2133 6.9529 2.6551 4.0422 7.4570 3.6006 5.5344 2.7428 1.3005 1.5734 1.7270 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