Gaussian 09 GINC-KIMIK2028 CBGUSER 000036918 EM64L-G09RevD.01 4-May-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 206.1778999999999 0 1 AuxInfo=1/0/N:14,12,16,17,11,7,13,15,10,9,6,3,4,8,5,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:28N2C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s1s2;s3;s3;s1s4;s5;s6s9;s6;s7;s4;s11s12;s8;s13;s15s16;s7;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23031.inp" -scrdir="/scratch/" chk=000036918.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000036918 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 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 (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 1 1 2 2 2 3 3 4 4 5 6 6 7 7 7 8 9 9 10 11 11 12 12 13 13 14 15 15 16 16 17 5 8 3 4 5 6 7 8 13 9 10 11 12 18 19 15 10 20 21 14 22 14 23 16 24 25 17 26 17 27 28 1.3059 1.418 1.344 1.4555 1.4965 1.4775 1.5149 1.409 1.3824 1.4713 1.4611 1.3476 1.5028 1.0967 1.0968 1.3861 1.3393 1.0825 1.0863 1.4414 1.0868 1.3381 1.086 1.3976 1.0834 1.0843 1.3965 1.0847 1.4045 1.087 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 3 3 4 2 2 6 2 2 8 1 1 2 3 3 10 3 3 3 12 12 18 1 1 4 5 5 10 6 6 9 6 6 14 7 7 14 4 4 16 11 11 12 8 8 17 13 13 17 15 15 16 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 8 4 5 5 6 7 7 8 13 13 2 9 9 10 11 11 12 18 19 18 19 19 4 15 15 10 20 20 9 21 21 14 22 22 14 23 23 16 24 24 12 25 25 17 26 26 17 27 27 16 28 28 105.2679 134.8747 121.1451 103.9802 117.9943 123.2027 118.8031 104.2654 134.4336 121.3009 112.895 127.2327 119.8723 120.6938 120.189 119.1172 114.7736 109.2524 109.2432 107.6145 107.6212 108.1359 113.5914 125.6528 120.7558 118.3429 119.2718 122.3854 121.9517 118.7913 119.257 122.665 121.454 115.881 122.5972 117.8621 119.5408 118.0155 122.2064 119.7781 120.972 118.1377 120.8903 118.2871 121.2103 120.5026 120.9125 119.6266 119.4608 120.7282 119.7258 119.546 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 8 8 5 5 4 4 5 5 3 3 5 5 3 3 4 4 2 2 7 7 2 2 2 6 6 6 2 2 13 13 2 2 8 8 1 1 2 2 3 3 11 11 3 3 10 10 3 3 18 18 19 19 1 1 4 4 5 5 20 20 6 6 22 22 7 7 23 23 4 4 24 24 8 8 26 26 13 13 27 27 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 5 5 8 8 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 13 13 13 13 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 15 15 15 15 10 10 10 10 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 2 9 4 15 6 7 6 7 8 13 8 13 1 9 1 9 10 11 10 11 12 18 19 12 18 19 1 15 1 15 16 24 16 24 10 20 10 20 9 21 9 21 14 22 14 22 14 23 14 23 14 23 17 26 17 26 6 21 6 21 12 25 12 25 11 25 11 25 17 27 17 27 16 28 16 28 15 28 15 28 -0.0129 179.9774 0.0038 -179.9826 -179.982 -0.0391 0.002 179.9449 179.9728 -0.0337 -0.0131 179.9804 -179.9712 0.0377 0.0171 -179.974 -0.0557 179.9126 179.9988 -0.0329 -179.8581 -58.9132 59.1953 0.0844 121.0293 -120.8622 0.0067 179.9938 -179.9879 -0.0007 -179.9779 -0.0051 0.0148 179.9876 179.9883 -0.0176 -0.022 179.9721 0.0732 -179.9498 -179.8954 0.0815 -0.0361 -179.9903 179.9328 -0.0214 -0.0763 179.9356 -121.9158 58.0961 121.7563 -58.2318 179.9817 -0.0145 -0.0038 180.0 -0.0321 179.9911 179.974 -0.0028 0.0482 -179.9391 -179.9952 0.0174 0.013 180.0 -179.9991 -0.0121 -0.0245 179.9827 -179.998 0.0092 -0.0059 -179.996 179.9903 0.0003 0.0205 -179.9894 -179.9867 0.0034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 168 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 28 28 28 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= 7750 NPrTT= 40293 LenC2= 7144 LenP2D= 24484. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 3.22D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00763 0.01221 0.01278 0.01451 0.01564 0.01642 0.01795 0.01839 0.01874 0.01955 0.01999 0.02046 0.02067 0.02094 0.02104 0.02117 0.02157 0.02205 0.02219 0.02234 0.02296 0.02314 0.02460 0.04071 0.06208 0.10611 0.11616 0.14597 0.16000 0.16000 0.16000 0.16000 0.16000 0.16012 0.16068 0.16186 0.21039 0.22011 0.22099 0.22530 0.22716 0.23184 0.24562 0.24633 0.24880 0.25068 0.26064 0.28733 0.30372 0.31459 0.32887 0.33828 0.34044 0.34795 0.35168 0.35188 0.35204 0.35274 0.35370 0.35438 0.35492 0.35599 0.35758 0.35878 0.36356 0.38188 0.39147 0.41403 0.42879 0.44329 0.45907 0.47587 0.48170 0.51890 0.53215 0.55068 0.57157 0.59338 RFO step: Lambda=-2.85998184D-06. 1 2 0.00067789 0.00000026 0.00000022 0.00000010 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 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 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 2.56300 2.69876 2.62195 2.77085 2.79770 2.77548 2.87219 2.73387 2.66653 2.71930 2.75510 2.64645 2.84532 2.10394 2.10401 2.66061 2.61369 2.06819 2.07202 2.73512 2.07346 2.59738 2.07285 2.68239 2.07007 2.07001 2.67858 2.06848 2.68033 2.07071 2.07128 1.83091 2.34528 2.11601 1.82190 2.05979 2.13693 2.08646 1.83199 2.35788 2.09331 1.97837 2.20919 2.09562 2.09520 2.08434 2.10365 2.02350 1.90940 1.90922 1.90079 1.90058 1.80802 1.96161 2.20832 2.11326 2.07568 2.07744 2.13007 2.12407 2.05426 2.10486 2.13889 2.07346 2.07084 2.12558 2.04961 2.10800 2.07259 2.12667 2.08392 2.10760 2.07527 2.10031 2.06490 2.09550 2.12279 2.11041 2.08702 2.08576 2.11190 2.08682 2.08446 0.00001 3.14157 -0.00001 -3.14159 -3.14151 0.00010 0.00000 -3.14157 3.14152 -0.00017 0.00000 3.14149 -3.14154 0.00008 0.00000 -3.14156 -0.00008 3.14152 3.14150 -0.00009 -3.14126 -0.98413 0.98522 0.00035 2.15748 -2.15635 0.00001 3.14158 -3.14150 0.00007 -3.14155 -0.00001 -0.00006 3.14148 3.14153 0.00001 -0.00010 3.14157 0.00006 -3.14158 -3.14153 0.00001 -0.00014 3.14150 3.14145 -0.00009 -0.00040 3.14127 -2.16202 0.97966 2.16079 -0.98071 3.14155 -0.00002 -0.00002 3.14159 0.00002 -3.14152 3.14154 0.00000 0.00010 -3.14142 -3.14154 0.00012 0.00019 -3.14147 -3.14149 0.00003 0.00001 -3.14158 -3.14153 0.00007 -0.00003 -3.14159 3.14154 -0.00002 0.00004 -3.14159 -3.14156 0.00000 0.00032 -0.00069 -0.00006 -0.00025 -0.00008 0.00008 -0.00006 0.00002 -0.00033 0.00007 0.00011 -0.00013 -0.00007 -0.00009 -0.00010 -0.00007 -0.00010 -0.00016 -0.00016 -0.00013 -0.00008 -0.00005 -0.00011 -0.00019 -0.00004 -0.00007 -0.00011 -0.00007 0.00005 -0.00004 -0.00011 -0.00024 0.00006 -0.00004 -0.00003 -0.00003 0.00013 -0.00010 -0.00013 0.00000 0.00014 0.00005 -0.00020 0.00015 0.00001 -0.00001 0.00001 0.00010 -0.00003 -0.00002 -0.00007 -0.00007 0.00008 0.00035 -0.00021 -0.00015 -0.00013 0.00000 0.00013 0.00004 0.00011 -0.00015 0.00007 0.00003 -0.00009 -0.00007 0.00021 -0.00013 0.00001 0.00008 -0.00009 0.00002 0.00008 -0.00009 0.00005 -0.00001 -0.00004 -0.00002 -0.00004 0.00006 -0.00002 0.00003 -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 -0.00004 0.00003 0.00000 -0.00004 0.00003 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 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00048 -0.00013 0.00017 -0.00014 -0.00043 -0.00017 -0.00022 0.00012 -0.00008 -0.00011 -0.00019 0.00026 -0.00023 0.00008 0.00008 0.00002 0.00011 -0.00004 -0.00005 -0.00035 -0.00002 0.00005 -0.00004 -0.00001 -0.00003 -0.00002 -0.00009 -0.00001 -0.00009 -0.00002 -0.00001 -0.00005 -0.00003 -0.00022 0.00025 0.00000 -0.00005 0.00005 -0.00010 0.00020 -0.00010 -0.00013 -0.00014 0.00027 0.00020 -0.00014 -0.00005 0.00011 0.00006 0.00006 0.00009 0.00009 -0.00047 0.00003 -0.00004 0.00001 -0.00003 0.00023 -0.00020 -0.00022 0.00021 0.00001 0.00004 -0.00029 0.00024 -0.00009 0.00015 -0.00006 0.00005 -0.00001 -0.00004 0.00004 0.00012 -0.00016 0.00003 -0.00009 0.00006 0.00004 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-0.00055 0.00005 -0.00008 -0.00048 0.00013 0.00002 0.00002 -0.00003 -0.00003 -0.00005 -0.00001 0.00001 0.00005 0.00001 -0.00009 0.00011 0.00002 -0.00006 -0.00003 0.00000 0.00003 0.00008 0.00008 0.00002 0.00002 0.00014 0.00010 0.00033 0.00029 0.00013 0.00008 0.00001 0.00000 0.00001 0.00000 -0.00005 -0.00008 0.00005 0.00002 -0.00002 -0.00007 -0.00003 -0.00007 -0.00009 -0.00005 -0.00005 0.00000 0.00002 0.00000 -0.00002 -0.00004 0.00002 -0.00001 0.00003 0.00000 -0.00004 -0.00001 -0.00002 0.00001 2.56390 2.69702 2.62202 2.77012 2.79727 2.77561 2.87192 2.73397 2.66583 2.71936 2.75529 2.64644 2.84499 2.10374 2.10379 2.66052 2.61366 2.06774 2.07156 2.73459 2.07325 2.59739 2.07254 2.68200 2.06996 2.06983 2.67835 2.06828 2.68046 2.07059 2.07099 1.82990 2.34544 2.11575 1.82200 2.05966 2.13738 2.08614 1.83133 2.35810 2.09375 1.97866 2.20817 2.09635 2.09533 2.08417 2.10369 2.02404 1.90927 1.90917 1.90027 1.90014 1.80861 1.96289 2.20759 2.11270 2.07513 2.07742 2.13064 2.12415 2.05504 2.10399 2.13917 2.07349 2.07053 2.12521 2.05092 2.10706 2.07261 2.12720 2.08338 2.10765 2.07587 2.09966 2.06516 2.09537 2.12265 2.11031 2.08673 2.08614 2.11184 2.08696 2.08439 -0.00005 -3.14158 0.00001 -3.14156 3.14156 0.00006 -0.00005 -3.14154 3.14152 -0.00011 -0.00006 3.14150 -3.14151 0.00002 0.00007 -3.14158 0.00004 3.14157 3.14153 -0.00011 -3.14143 -0.98469 0.98527 0.00027 2.15701 -2.15622 0.00003 -3.14158 -3.14153 0.00004 3.14159 -0.00002 -0.00005 3.14153 3.14154 -0.00007 0.00001 3.14159 0.00000 3.14158 -3.14154 0.00004 -0.00007 3.14158 3.14147 -0.00007 -0.00026 3.14137 -2.16168 0.97995 2.16092 -0.98063 3.14156 -0.00002 -0.00001 3.14159 -0.00003 3.14158 3.14159 0.00001 0.00008 -3.14149 -3.14157 0.00005 0.00010 -3.14152 -3.14154 0.00003 0.00003 -3.14158 -3.14155 0.00003 -0.00001 3.14159 3.14157 -0.00001 0.00000 3.14159 -3.14158 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000686 0.000099 0.003309 0.000678 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.662160e-06 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 1 1 2 2 2 3 3 4 4 5 6 6 7 7 7 8 9 9 10 11 11 12 12 13 13 14 15 15 16 16 17 5 8 3 4 5 6 7 8 13 9 10 11 12 18 19 15 10 20 21 14 22 14 23 16 24 25 17 26 17 27 28 1.3563 1.4281 1.3875 1.4663 1.4805 1.4687 1.5199 1.4467 1.4111 1.439 1.4579 1.4004 1.5057 1.1134 1.1134 1.4079 1.3831 1.0944 1.0965 1.4474 1.0972 1.3745 1.0969 1.4195 1.0954 1.0954 1.4174 1.0946 1.4184 1.0958 1.0961 -DE/DX = 0.0003|-DE/DX = -0.0007|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 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 5 3 3 4 2 2 6 2 2 8 1 1 2 3 3 10 3 3 3 12 12 18 1 1 4 5 5 10 6 6 9 6 6 14 7 7 14 4 4 16 11 11 12 8 8 17 13 13 17 15 15 16 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 8 4 5 5 6 7 7 8 13 13 2 9 9 10 11 11 12 18 19 18 19 19 4 15 15 10 20 20 9 21 21 14 22 22 14 23 23 16 24 24 12 25 25 17 26 26 17 27 27 16 28 28 104.9033 134.3746 121.2384 104.387 118.0171 122.4372 119.5456 104.9655 135.0966 119.9379 113.3525 126.5773 120.0703 120.0461 119.4237 120.5303 115.938 109.4006 109.39 108.907 108.895 103.5922 112.3918 126.5275 121.0807 118.9277 119.0285 122.0438 121.7004 117.7002 120.5994 122.5492 118.8006 118.6502 121.7868 117.4339 120.7793 118.7506 121.8493 119.4001 120.7567 118.9043 120.339 118.3102 120.0631 121.6267 120.9175 119.5775 119.505 121.0032 119.5659 119.431 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 8 8 5 5 4 4 5 5 3 3 5 5 3 3 4 4 2 2 7 7 2 2 2 6 6 6 2 2 13 13 2 2 8 8 1 1 2 2 3 3 11 11 3 3 10 10 3 3 18 18 19 19 1 1 4 4 5 5 20 20 6 6 22 22 7 7 23 23 4 4 24 24 8 8 26 26 13 13 27 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 5 5 8 8 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 13 13 13 13 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 15 15 15 15 10 10 10 10 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 2 9 4 15 6 7 6 7 8 13 8 13 1 9 1 9 10 11 10 11 12 18 19 12 18 19 1 15 1 15 16 24 16 24 10 20 10 20 9 21 9 21 14 22 14 22 14 23 14 23 14 23 17 26 17 26 6 21 6 21 12 25 12 25 11 25 11 25 17 27 17 27 16 28 16 28 15 28 15 0.0006 -180.0014 -0.0008 -179.9996 180.0045 0.0058 0.0002 -179.9986 179.9959 -0.0095 -0.0002 179.9943 -179.997 0.0048 -0.0003 -179.9984 -0.0043 179.9958 179.9945 -0.0054 -179.9811 -56.3866 56.449 0.0201 123.6147 -123.5498 0.0006 -180.0004 -179.9949 0.004 180.0026 -0.0005 -0.0034 179.9935 179.9966 0.0008 -0.0056 179.9987 0.0036 180.001 -179.9965 0.0009 -0.0082 179.9947 179.9919 -0.0052 -0.0231 179.9818 -123.8745 56.1303 123.8044 -56.1907 179.9974 -0.0013 -0.0014 179.9999 0.0014 180.0042 179.997 -0.0003 0.0058 -179.9903 -179.9971 0.0068 0.0109 -179.9931 -179.9942 0.0019 0.0004 -179.9991 -179.9965 0.0039 -0.0016 180.0003 179.9971 -0.0011 0.0021 180.0003 -179.9983 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 206.1778999999999 AuxInfo=1/0/N:14,12,16,17,11,7,13,15,10,9,6,3,4,8,5,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:28N2C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s1s2;s3;s3;s1s4;s5;s6s9;s6;s7;s4;s11s12;s8;s13;s15s16;s7;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.337830 0.000000 3.581334 1.343953 0.000000 2.365435 1.455519 2.585556 0.000000 1.305943 1.496450 2.475064 2.326007 0.000000 4.109279 2.419322 1.477454 3.853262 2.811520 0.000000 4.852944 2.516148 1.514919 3.209179 3.896384 2.575773 0.000000 1.417986 2.261555 3.597334 1.409031 2.165977 4.573114 4.515025 0.000000 2.489064 2.568539 2.927065 3.726620 1.471319 2.449377 4.438882 3.612638 0.000000 3.649111 2.854942 2.553707 4.261538 2.414409 1.461080 3.923975 4.538024 1.339264 0.000000 5.456797 3.645701 2.449756 5.015768 4.158720 1.347606 2.889575 5.866489 3.651965 2.422185 0.000000 6.113508 3.806968 2.541906 4.687057 5.008059 2.857329 1.502785 5.945123 5.188054 4.316814 2.419296 0.000000 3.662682 2.616647 3.371728 1.382397 3.702054 4.807762 3.383818 2.433171 5.071193 5.468452 5.789872 4.866136 0.000000 6.341377 4.211477 2.869200 5.371739 5.103445 2.447509 2.493064 6.465954 4.894573 3.774263 1.441366 1.338067 5.824350 0.000000 2.494670 3.592036 4.898879 2.429881 3.506830 5.949134 5.637207 1.386141 4.909395 5.906209 7.227702 7.116662 2.836093 7.750213 0.000000 4.181882 3.810235 4.725945 2.383154 4.604164 6.126370 4.769501 2.771076 6.056901 6.643507 7.163185 6.238390 1.397629 7.221043 2.434614 0.000000 3.733097 4.186481 5.347908 2.768543 4.529013 6.604936 5.729296 2.388779 5.991567 6.827557 7.784213 7.230743 2.437819 8.068635 1.396501 1.404525 0.000000 5.044594 2.821222 2.143213 3.191903 4.236383 3.290859 1.096699 4.530169 4.935179 4.549764 3.643406 2.111535 3.115258 3.184331 5.524335 4.426453 5.468951 0.000000 5.047003 2.822864 2.143167 3.194891 4.237891 3.289811 1.096796 4.533272 4.935466 4.548925 3.642014 2.111692 3.118526 3.183604 5.527825 4.429820 5.472569 1.776103 0.000000 2.792423 3.544932 4.008467 4.537187 2.212284 3.447840 5.521105 4.128819 1.082529 2.125688 4.545765 6.243608 5.914337 5.865151 5.285386 6.766686 6.504829 5.995519 5.995839 0.000000 4.567992 3.939902 3.526787 5.346735 3.409901 2.200798 4.775298 5.566189 2.096569 1.086266 2.649589 4.900627 6.551046 4.090703 6.916693 7.729182 7.886307 5.431132 5.429697 2.450197 0.000000 6.103013 4.543049 3.452776 5.962641 4.799652 2.127375 3.973968 6.688699 3.985032 2.648816 1.086820 3.361361 6.820655 2.150879 8.069379 8.178344 8.724009 4.702015 4.700472 4.697553 2.410096 0.000000 7.047258 4.712880 3.528704 5.403815 6.003005 3.942990 2.227824 6.737376 6.261632 5.401779 3.405143 1.086002 5.335783 2.098273 7.816376 6.641495 7.763815 2.537621 2.538567 7.322475 5.959283 4.244735 0.000000 4.528992 2.981300 3.305664 2.163573 4.315865 4.782260 2.835687 3.426794 5.547912 5.698747 5.554200 4.215902 1.083352 5.328069 3.919298 2.151970 3.415137 2.466555 2.469147 6.491256 6.749401 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2.496623 0.000000 0.9998203 0.3516763 0.2605797 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= 190 190 190 190 190 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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= 7750 NPrTT= 40293 LenC2= 7126 LenP2D= 24347. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 3.32D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 188 188 188 188 188 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -669.891207315261 -669.964469731709 -0.073262416448 -669.981610884606 -0.017141152897 -668.139110032394 1.842500852212 -669.768667366742 -1.629557334348 -670.051342927711 -0.282675560969 -670.095241016488 -0.043898088777 -670.103499779669 -0.008258763181 -670.104184435097 -0.000684655429 -670.104221535594 -0.000037100497 -670.104228835344 -0.000007299750 -670.104295322345 -0.000066487001 -670.104294797452 0.000000524893 -670.104295743319 -0.000000945867 -670.104295763266 -0.000000019947 -670.104295806569 -0.000000043303 -670.104295821668 -0.000000015099 -670.104295821871 -0.000000000203 -670.104295821955 -0.000000000084 -670.104295821953 0.000000000003 -670.104295822 20 6.677096137401e+02 -3.679044185994e+03 1.280001194011e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 939524096 MDV= 767739939 LenX= 767739939 LenY= 767702634 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.45803230e+00 -1.33584667e+00 6.82376895e-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 26 27 28 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.033674256 0.016825366 -0.000031696 0.021899373 0.020885715 0.000017110 -0.036039997 -0.007716263 -0.000074361 -0.024207134 0.005256692 -0.000017287 -0.050078555 -0.000906263 0.000056275 0.033591513 0.016315083 0.000068812 -0.011484907 0.007502653 0.000004653 0.013823285 0.014930215 -0.000008681 0.047682304 -0.003734261 -0.000019351 -0.025131561 -0.014723873 0.000010584 -0.038206605 -0.015619592 -0.000052279 0.018535813 -0.021018360 0.000035900 -0.001211567 -0.013840616 0.000044178 -0.019668637 0.017066204 -0.000001679 0.011825731 0.008317055 -0.000022159 0.008963196 -0.010342978 -0.000022596 0.008418324 -0.006554500 0.000017358 0.007511275 -0.005847655 -0.004006120 0.007459275 -0.005847093 0.004008346 0.003514924 0.007478993 -0.000001129 -0.008170322 0.001053594 -0.000003193 -0.002479970 0.007896585 0.000009111 0.000633959 -0.008213378 -0.000005534 -0.004621355 -0.006169232 0.000005763 -0.007156250 -0.002817503 -0.000004962 0.002298890 0.006498848 -0.000007513 0.002553836 -0.005525082 0.000000223 0.006070906 -0.001150357 0.000000227 0.050078555 0.014033570 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -670.119231107370 -670.119290087835 -0.000058980464 -670.119250164079 0.000039923755 -670.119295547529 -0.000045383450 -670.119309919787 -0.000014372258 -670.119310085670 -0.000000165883 -670.119310211014 -0.000000125343 -670.119310216586 -0.000000005573 -670.119310217755 -0.000000001168 -670.119310217842 -0.000000000087 -670.119310217879 -0.000000000037 -670.119310218 11 6.666663747791e+02 -3.652033897142e+03 1.267104975053e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 939524096 MDV= 767739939 LenX= 767739939 LenY= 767702634 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -13.980962 -9.940806 -9.937721 -9.936918 -9.936481 -9.932986 -9.929815 -9.929553 -9.920073 -9.915508 -9.914624 -9.912027 -9.910537 -9.907634 -9.904460 -9.903925 -9.900492 -0.865679 -0.803651 -0.762481 -0.746532 -0.724486 -0.690434 -0.680698 -0.652934 -0.644583 -0.586801 -0.576448 -0.549730 -0.527183 -0.517958 -0.479377 -0.470116 -0.453132 -0.440042 -0.421512 -0.416109 -0.403972 -0.398147 -0.386780 -0.377896 -0.373465 -0.367020 -0.365880 -0.346048 -0.329228 -0.327624 -0.317722 -0.300111 -0.298923 -0.297618 -0.274497 -0.254523 -0.232027 -0.201895 -0.199313 -0.180580 -0.129742 -0.061738 -0.043261 -0.014752 0.003271 0.034967 0.069495 0.091656 0.095769 0.101878 0.110271 0.110754 0.118156 0.119432 0.130297 0.144035 0.147414 0.155954 0.170314 0.171408 0.177933 0.187133 0.191202 0.193841 0.214511 0.218538 0.230053 0.242797 0.247231 0.250076 0.254139 0.275652 0.277202 0.278952 0.288738 0.290591 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26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.15988 0.83016 0.89250 0.79402 0.94712 1.08560 0.84331 -0.01849 0.22276 0.29130 1.17430 0.81367 0.74579 0.49650 0.92432 0.90518 0.79385 -0.14619 -0.03875 0.23606 1.17439 0.81370 0.75172 0.46517 0.93154 0.89299 0.74971 -0.12109 -0.09078 0.19815 1.17430 0.81376 0.74693 0.45471 0.89659 0.92698 0.80095 -0.10047 -0.13393 0.22828 1.17439 0.81379 0.76878 0.39188 0.89335 0.90811 0.77695 0.02811 0.09817 0.21871 1.17436 0.81380 0.75492 0.46096 0.91955 0.91720 0.76442 -0.21539 -0.19725 0.21029 1.17419 0.81416 0.72346 0.67998 0.89701 0.88822 0.92307 0.13446 0.14383 0.21023 1.17441 0.81378 0.76496 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12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 N C C C C C C C C C C C C C C C C H H H H H H H H H H H -0.048167 0.095253 0.234503 0.191902 -0.072250 0.397127 -0.588625 -0.049562 -0.324355 -0.453126 -0.434985 -0.203782 -0.345050 -0.227014 -0.333606 -0.275301 -0.224436 0.258321 0.258320 0.259283 0.241214 0.248694 0.229551 0.225509 0.236128 0.255665 0.222724 0.226065 0.00000 -1.56383954e+00 -1.44218844e+00 7.58085238e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9749 -3.6657 0.0002 5.4071 -81.1793 -89.9912 -104.3256 -4.1654 0.0019 -0.0008 10.6528 1.8409 -12.4936 -4.1654 0.0019 -0.0008 -18.4115 -19.0177 0.0070 -26.1442 -9.9204 -0.0077 0.6931 2.7524 0.0000 -0.0039 -3399.0882 -1371.5279 -122.2333 -12.7577 -0.0663 -46.8836 0.0004 -0.1687 -0.0085 -833.5527 -768.7822 -290.7256 0.0095 -0.0280 7.2464 0 -670.1193102 8.622E-9 1.968E-4 7.9200707,1.3686298,-9.2887005,-3.0968694,0.001427,-0.0005878 C01 [X(C16H11N1)] -1.5638395 -1.4421884 0.0000758 @ 0.000860394 -0.000200293 -0.000002296 0.000224796 -0.000010137 -0.000004048 0.000234872 -0.000117583 -0.000008581 0.000164942 -0.000388427 0.000006113 -0.000378316 -0.000517800 0.000006666 -0.000199279 -0.000091779 0.000005904 0.000032250 0.000066821 0.000016708 -0.000721095 0.000637184 -0.000000917 -0.000121710 0.000464205 -0.000005914 -0.000046471 -0.000006851 -0.000000812 0.000165856 -0.000019534 0.000001763 0.000195392 -0.000244911 -0.000001174 -0.000089332 0.000301318 0.000001107 -0.000091679 0.000181233 -0.000003755 -0.000044844 -0.000055057 0.000000308 -0.000145638 -0.000093395 -0.000002657 0.000126339 0.000177575 0.000001487 -0.000126598 0.000076622 0.000006571 -0.000124690 0.000073929 -0.000018546 0.000035319 -0.000165694 0.000001443 0.000202734 0.000005159 0.000001291 0.000021939 -0.000087482 -0.000002286 -0.000142184 0.000142776 0.000002560 0.000085431 -0.000015461 -0.000001042 0.000088211 -0.000050596 0.000000204 -0.000033067 -0.000071152 -0.000000487 -0.000065520 0.000017819 0.000000417 -0.000108052 -0.000008487 -0.000000028 206.1778999999999 AuxInfo=1/0/N:14,12,16,17,11,7,13,15,10,9,6,3,4,8,5,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:28N2C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s1s2;s3;s3;s1s4;s5;s6s9;s6;s7;s4;s11s12;s8;s13;s15s16;s7;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000036918 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C16H11N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 206.1778999999999 0 1 AuxInfo=1/0/N:14,12,16,17,11,7,13,15,10,9,6,3,4,8,5,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:28N2C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s1s2;s3;s3;s1s4;s5;s6s9;s6;s7;s4;s11s12;s8;s13;s15s16;s7;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23439.inp" -scrdir="/scratch/" chk=000036918-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 000036918 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 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 (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| 0.000859 0.000197 0.003949 0.001031 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -3.190373e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1048.1432444227 192 452 192 57 57 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 28 28 28 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 0 206.1778999999999 AuxInfo=1/0/N:14,12,16,17,11,7,13,15,10,9,6,3,4,8,5,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:28N2C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s1s2;s3;s3;s1s4;s5;s6s9;s6;s7;s4;s11s12;s8;s13;s15s16;s7;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.371322 0.000000 3.661531 1.387474 0.000000 2.388841 1.466273 2.630697 0.000000 1.356282 1.480479 2.499489 2.328201 0.000000 4.194228 2.448816 1.468723 3.889080 2.845329 0.000000 4.918492 2.549001 1.519897 3.236663 3.913966 2.582404 0.000000 1.428123 2.310514 3.688668 1.446700 2.208019 4.659122 4.586835 0.000000 2.497244 2.529314 2.921642 3.699856 1.438991 2.481488 4.440694 3.618232 0.000000 3.713892 2.850695 2.535155 4.273929 2.430862 1.457936 3.920501 4.598606 1.383105 0.000000 5.594283 3.723419 2.477763 5.092681 4.245683 1.400442 2.908002 5.999821 3.750537 2.482179 0.000000 6.209724 3.862349 2.564976 4.724581 5.060157 2.903731 1.505678 6.034346 5.244859 4.361072 2.453311 0.000000 3.705494 2.659325 3.436057 1.411067 3.732931 4.863323 3.423550 2.474189 5.074195 5.505003 5.875620 4.899833 0.000000 6.467121 4.287817 2.901292 5.440442 5.179586 2.497435 2.517245 6.588189 4.978225 3.828166 1.447362 1.374474 5.897195 0.000000 2.532864 3.659289 5.005826 2.485611 3.577924 6.053804 5.719232 1.407936 4.945871 5.992869 7.376821 7.210154 2.877799 7.882879 0.000000 4.235327 3.874027 4.814382 2.435735 4.661241 6.207440 4.830133 2.815830 6.083023 6.707724 7.274464 6.289588 1.419461 7.314835 2.468203 0.000000 3.784760 4.256026 5.449705 2.827016 4.599804 6.702498 5.802286 2.425757 6.029510 6.909551 7.918758 7.303249 2.468916 8.184031 1.417441 1.418370 0.000000 5.085024 2.837271 2.161908 3.181386 4.242958 3.324743 1.113359 4.564430 4.937876 4.566046 3.701718 2.143134 3.100452 3.249104 5.560822 4.430812 5.488947 0.000000 5.085310 2.837511 2.161800 3.182079 4.243036 3.324275 1.113396 4.565007 4.937641 4.565598 3.701084 2.143007 3.101435 3.248610 5.561548 4.431815 5.489852 1.749817 0.000000 2.781420 3.516202 4.015493 4.516191 2.190181 3.486119 5.534872 4.124412 1.094438 2.171874 4.651319 6.313241 5.922913 5.959673 5.313367 6.795142 6.540828 6.009220 6.008981 0.000000 4.640550 3.946006 3.511913 5.369426 3.436497 2.194081 4.774972 5.635979 2.158504 1.096465 2.689367 4.946536 6.597327 4.135435 7.014414 7.803794 7.979845 5.457421 5.456858 2.521967 0.000000 6.215477 4.601313 3.470826 6.026693 4.862402 2.155390 4.004993 6.802341 4.065300 2.685840 1.097228 3.429239 6.902504 2.195818 8.202431 8.285057 8.848743 4.774640 4.773909 4.783540 2.425347 0.000000 7.132248 4.761847 3.554910 5.424686 6.050366 4.000636 2.234305 6.808473 6.321541 5.457919 3.455462 1.096905 5.341318 2.153005 7.884573 6.658295 7.803963 2.557297 2.557476 7.396644 6.023407 4.340060 0.000000 4.584480 3.029475 3.363838 2.195998 4.349606 4.831795 2.871050 3.481475 5.556650 5.731656 5.624600 4.233766 1.095432 5.386076 3.972932 2.177494 3.453770 2.443705 2.444756 6.508266 6.790559 6.702416 4.501512 0.000000 7.536627 5.381766 3.995954 6.528125 6.231973 3.468663 3.514973 7.683456 5.919541 4.679068 2.197136 2.147113 6.930994 1.095404 8.976567 8.342928 9.253428 4.163293 4.162811 6.846386 4.790472 2.502904 2.489104 6.351318 0.000000 2.813443 4.480279 5.861732 3.476642 4.078151 6.768676 6.706140 2.173585 5.309992 6.500259 8.135638 8.178267 3.972335 8.761733 1.094592 3.467309 2.198740 6.582205 6.582866 5.462330 7.452397 8.883913 8.901072 5.067516 9.856965 0.000000 5.330766 4.810918 5.597405 3.429447 5.712211 7.038065 5.355460 3.911479 7.118961 7.661480 8.000698 6.730545 2.179697 7.872634 3.453833 1.095772 2.177932 4.859234 4.860291 7.865844 8.756915 9.048548 6.934459 2.498087 8.848718 4.366149 0.000000 4.697098 5.349589 6.543479 3.922952 5.624568 7.797102 6.847009 3.421189 7.039131 7.971694 9.014086 8.340354 3.454761 9.257533 2.178006 2.177379 1.096076 6.487929 6.488863 7.477526 9.032653 9.944376 8.789695 4.346553 10.320512 2.532347 2.496622 0.000000 C16H11N 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 0 206.1778999999999 AuxInfo=1/0/N:14,12,16,17,11,7,13,15,10,9,6,3,4,8,5,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:28N2C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s1s2;s3;s3;s1s4;s5;s6s9;s6;s7;s4;s11s12;s8;s13;s15s16;s7;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9998202 0.3516763 0.2605797 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= 7750 NPrTT= 40293 LenC2= 7126 LenP2D= 24347. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 3.32D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 188 188 188 188 188 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -669.921677989714 -669.982709636480 -0.061031646766 -669.859906719564 0.122802916916 -669.795043411322 0.064863308242 -670.106574474115 -0.311531062793 -670.106812621345 -0.000238147230 -670.118904922595 -0.012092301250 -670.119181536212 -0.000276613617 -670.119255791419 -0.000074255207 -670.119268352683 -0.000012561263 -670.119269003357 -0.000000650674 -670.119311891455 -0.000042888098 -670.119310883710 0.000001007745 -670.119312087551 -0.000001203841 -670.119312131233 -0.000000043681 -670.119312186548 -0.000000055315 -670.119312189712 -0.000000003164 -670.119312189911 -0.000000000199 -670.119312189929 -0.000000000018 -670.119312189955 -0.000000000026 -670.119312190 20 6.666663568407e+02 -3.652033865470e+03 1.267104952017e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378906. IVT= 131818 IEndB= 131818 NGot= 939524096 MDV= 767739623 LenX= 767739623 LenY= 767702318 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= 18528 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175255496. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 8.84D-15 1.15D-09 XBig12= 4.47D+03 5.92D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.84D-15 1.15D-09 XBig12= 1.41D+03 8.60D+00. 84 vectors produced by pass 2 Test12= 8.84D-15 1.15D-09 XBig12= 9.28D+00 2.90D-01. 84 vectors produced by pass 3 Test12= 8.84D-15 1.15D-09 XBig12= 4.92D-03 6.67D-03. 69 vectors produced by pass 4 Test12= 8.84D-15 1.15D-09 XBig12= 6.00D-07 8.43D-05. 14 vectors produced by pass 5 Test12= 8.84D-15 1.15D-09 XBig12= 3.71D-11 4.46D-07. 2 vectors produced by pass 6 Test12= 8.84D-15 1.15D-09 XBig12= 4.34D-15 5.57D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-14 Solved reduced A of dimension 421 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 216.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 373.044 13.112 205.842 0.022 0.001 70.778 1274.257 210.910 542.468 0.075 0.014 111.417 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1758.900S Thu May 4 19:15:11 2017 -13.98096 -9.94081 -9.93772 -9.93692 -9.93648 -9.93299 -9.92982 -9.92955 -9.92007 -9.91551 -9.91462 -9.91203 -9.91054 -9.90763 -9.90446 -9.90392 -9.90049 -0.86568 -0.80365 -0.76248 -0.74653 -0.72449 -0.69043 -0.68070 -0.65293 -0.64458 -0.58680 -0.57645 -0.54973 -0.52718 -0.51796 -0.47938 -0.47012 -0.45313 -0.44004 -0.42151 -0.41611 -0.40397 -0.39815 -0.38678 -0.37790 -0.37346 -0.36702 -0.36588 -0.34605 -0.32923 -0.32762 -0.31772 -0.30011 -0.29892 -0.29762 -0.27450 -0.25452 -0.23203 -0.20190 -0.19931 -0.18058 -0.12974 -0.06174 -0.04326 -0.01475 0.00327 0.03497 0.06949 0.09165 0.09577 0.10188 0.11027 0.11075 0.11816 0.11943 0.13030 0.14404 0.14741 0.15595 0.17031 0.17141 0.17793 0.18713 0.19120 0.19384 0.21451 0.21854 0.23005 0.24280 0.24723 0.25007 0.25414 0.27565 0.27720 0.27895 0.28873 0.29059 0.30486 0.30693 0.32119 0.32870 0.32947 0.34119 0.34699 0.35247 0.35355 0.35812 0.36051 0.36359 0.37216 0.37958 0.38249 0.38636 0.38941 0.39989 0.40442 0.41171 0.41906 0.42094 0.42665 0.44253 0.44571 0.44834 0.45676 0.46028 0.47833 0.47931 0.49652 0.50462 0.52647 0.55414 0.56261 0.57502 0.58363 0.60025 0.60467 0.60736 0.62631 0.63164 0.64871 0.65506 0.66110 0.67440 0.69620 0.71558 0.75209 0.76752 0.77957 0.81712 0.84904 0.86390 0.91362 0.91520 0.92554 0.93798 0.95882 0.97280 0.98480 0.99736 1.00792 1.01370 1.02657 1.07052 1.09928 1.11267 1.13426 1.14314 1.16509 1.17538 1.20068 1.22250 1.25713 1.27172 1.30351 1.36836 1.42943 1.45758 1.47854 1.51632 22.26706 22.44221 22.46967 22.54873 22.56818 22.57909 22.58959 22.61611 22.63332 22.65737 22.68884 22.70740 22.73250 22.75705 22.79048 22.82766 31.58396 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 N C C C C C C C C C C C C C C C C H H H H H H H H H H H -0.048167 0.095249 0.234510 0.191896 -0.072247 0.397120 -0.588636 -0.049562 -0.324354 -0.453123 -0.434983 -0.203780 -0.345049 -0.227014 -0.333605 -0.275300 -0.224435 0.258324 0.258323 0.259283 0.241213 0.248695 0.229551 0.225509 0.236128 0.255664 0.222724 0.226065 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 N C C C C C C C C C C C C C C C C -0.048167 0.095249 0.234510 0.191896 -0.072247 0.397120 -0.071990 -0.049562 -0.065071 -0.211910 -0.186288 0.025771 -0.119539 0.009114 -0.077941 -0.052576 0.001630 0.00000 -1.56698096e+00 -1.43877033e+00 7.63180614e-05 3.73044056e+02 1.31121480e+01 2.05842139e+02 2.17404146e-02 1.30769484e-03 7.07777871e+01 -9.7276 -0.0003 0.0004 0.0007 7.3128 12.8412 71.6832 94.4559 147.7826 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 71.6769 94.4494 147.7823 149.1554 189.9962 256.2818 304.3005 321.8572 353.4164 372.3668 430.6463 465.7066 485.7028 509.4284 520.6821 545.7711 578.1038 581.9576 627.1806 630.6691 663.2436 710.9667 740.2869 747.7168 770.4925 776.8120 797.5737 817.6122 843.4495 872.3744 913.4827 925.8885 931.0506 932.2679 940.7248 977.2536 979.4247 987.2902 996.6102 1021.7888 1059.6033 1091.3454 1107.6936 1154.9912 1170.4823 1170.6113 1180.8844 1188.8807 1206.7740 1251.3538 1281.3577 1325.5476 1334.4732 1352.5147 1379.2690 1398.1123 1408.0243 1420.7908 1425.4601 1456.1760 1487.5228 1543.5754 1559.4980 1578.9770 1604.6628 1617.0383 1642.0171 2928.1063 2954.2205 3121.7376 3125.0542 3128.3752 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