Gaussian 09 GINC-KIMIK2125 CBGUSER 000074515 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 192.08199999999994 0 1 AuxInfo=1/0/N:12,10,11,9,7,8,13,14,3,4,5,6,1,2/E:(2,3)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1,10.1/rA:20OOO1O1OOC3C3C3C3C3C3C3C3HHHHHH/rB:;;;s1;s2;;;s7s8;s7;s8;s10s11;s1s3s7;s2s4s8;s9;s10;s11;s12;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28371.inp" -scrdir="/scratch/" chk=000074515.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 000074515 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 4 5 6 7 7 7 8 8 8 9 10 10 11 11 12 5 13 6 14 13 14 19 20 9 10 13 9 11 14 15 12 16 12 17 18 1.4538 1.3692 1.4538 1.3691 1.2384 1.2383 0.9724 0.9726 1.3949 1.3949 1.4542 1.3948 1.3949 1.4542 1.0879 1.3949 1.0867 1.3949 1.087 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 1 2 9 9 10 9 9 11 7 7 8 7 7 12 8 8 12 10 10 11 1 1 3 2 2 4 1 2 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 13 14 19 20 10 13 13 11 14 14 8 15 15 12 16 16 12 17 17 11 18 18 3 7 7 4 8 8 107.8524 107.847 95.8882 95.8818 120.0043 120.0284 119.9673 119.9971 120.0277 119.9749 120.0027 119.9993 119.998 119.991 121.6723 118.3325 120.0002 121.6577 118.3385 120.0047 119.9988 119.9965 124.1575 111.4723 124.3697 124.1688 111.4716 124.3591 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 5 5 14 6 6 10 10 13 13 9 9 13 13 9 9 10 10 11 11 14 14 9 9 14 14 9 9 11 11 7 7 16 16 8 8 17 17 1 1 1 2 2 2 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 5 13 13 6 14 14 9 9 9 9 10 10 10 10 13 13 13 13 9 9 9 9 11 11 11 11 14 14 14 14 12 12 12 12 12 12 12 12 19 3 7 20 4 8 8 15 8 15 12 16 12 16 1 3 1 3 7 15 7 15 12 17 12 17 2 4 2 4 11 18 11 18 10 18 10 18 -98.79 -0.2686 179.995 -98.801 -0.2598 -179.9984 -0.0051 -179.9698 -179.9734 0.0619 0.0054 179.2499 179.9738 -0.7818 149.7099 -30.0259 -30.2584 150.0058 0.0047 179.9695 -179.8438 0.121 -0.0047 179.2882 179.8439 -0.8632 149.5896 -30.1484 -30.2589 150.0031 -0.0054 179.9933 -179.2749 0.7238 0.0051 -179.9936 -179.3111 0.6902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 96 120 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 20 20 20 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= 4656 NPrTT= 24622 LenC2= 4155 LenP2D= 14416. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 7.57D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00276 0.01155 0.01192 0.01373 0.01907 0.01923 0.02143 0.02149 0.02156 0.02156 0.02156 0.02157 0.02173 0.04437 0.04788 0.06834 0.07000 0.14437 0.15681 0.16000 0.16000 0.16000 0.16009 0.19779 0.22024 0.22488 0.23482 0.23647 0.24992 0.25000 0.25001 0.25013 0.25370 0.28759 0.31651 0.35073 0.35179 0.35246 0.35326 0.37703 0.37755 0.37900 0.40268 0.42385 0.42499 0.46476 0.46482 0.46553 0.47837 0.50869 0.51149 0.52870 0.87698 0.88063 RFO step: Lambda=-3.16835794D-07. 1 2 0.00092777 0.00000096 0.00000077 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.84435 2.67758 2.84435 2.67759 2.37676 2.37675 1.93332 1.93331 2.67325 2.68540 2.80041 2.67325 2.68540 2.80041 2.06895 2.66536 2.06704 2.66536 2.06704 2.06742 1.92866 1.92866 1.76269 1.76271 2.09985 2.05355 2.12978 2.09985 2.05355 2.12978 2.08597 2.09861 2.09861 2.08975 2.08984 2.10359 2.08975 2.08984 2.10359 2.10120 2.09099 2.09100 2.09865 1.95342 2.23111 2.09867 1.95340 2.23111 -0.00100 -0.00058 -3.14088 -0.00126 0.00022 3.14108 -0.00004 -3.14158 3.14132 -0.00022 0.00003 3.14130 -3.14132 -0.00005 3.13777 -0.00242 -0.00406 3.13894 0.00006 -3.14159 3.14139 -0.00026 -0.00006 3.14127 -3.14138 -0.00005 3.13891 -0.00349 -0.00295 3.13784 -0.00003 3.14158 -3.14130 0.00030 0.00004 -3.14156 -3.14128 0.00030 -0.00007 -0.00004 -0.00007 -0.00005 0.00001 0.00001 0.00011 0.00011 0.00001 0.00001 0.00003 0.00001 0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00019 0.00018 -0.00012 -0.00012 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00007 -0.00004 -0.00003 0.00006 -0.00003 -0.00003 0.00004 0.00004 -0.00002 0.00002 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00003 0.00004 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00025 -0.00033 0.00026 -0.00033 0.00008 0.00008 0.00003 0.00003 0.00000 -0.00002 0.00008 0.00000 -0.00002 0.00008 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00016 0.00017 -0.00037 -0.00036 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00001 -0.00003 0.00002 0.00002 0.00000 0.00004 -0.00004 0.00000 0.00004 -0.00004 -0.00002 0.00001 0.00001 0.00010 0.00018 -0.00028 0.00010 0.00018 -0.00029 0.00040 0.00015 -0.00041 0.00161 -0.00018 0.00051 0.00004 -0.00001 0.00007 0.00002 -0.00002 0.00006 -0.00005 0.00002 0.00056 -0.00006 0.00059 -0.00003 -0.00005 0.00000 -0.00001 0.00004 0.00004 0.00008 0.00000 0.00004 -0.00012 0.00063 -0.00008 0.00067 0.00001 0.00001 -0.00006 -0.00006 -0.00003 -0.00002 -0.00006 -0.00006 -0.00043 0.00005 -0.00044 0.00005 -0.00005 -0.00005 0.00024 0.00024 0.00001 0.00001 0.00003 0.00001 0.00002 0.00003 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00040 0.00036 -0.00011 -0.00015 0.00000 0.00004 -0.00003 -0.00001 0.00004 -0.00003 0.00002 -0.00001 -0.00001 -0.00004 -0.00010 0.00014 -0.00004 -0.00010 0.00014 0.00007 -0.00004 -0.00004 0.00017 -0.00038 0.00022 0.00014 -0.00037 0.00022 -0.00014 0.00041 -0.00030 -0.00091 0.00002 0.00009 0.00002 0.00001 0.00002 0.00002 -0.00003 0.00000 -0.00003 0.00000 0.00130 0.00052 0.00130 0.00052 0.00000 0.00000 0.00002 0.00002 0.00000 0.00001 -0.00003 -0.00001 0.00086 0.00093 0.00088 0.00095 0.00003 0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00003 -0.00001 -0.00018 -0.00027 -0.00018 -0.00028 0.00003 0.00003 0.00026 0.00027 0.00001 0.00000 0.00011 0.00001 0.00000 0.00011 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00056 0.00053 -0.00048 -0.00051 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00004 -0.00006 0.00010 -0.00004 -0.00006 0.00010 0.00005 -0.00003 -0.00003 0.00027 -0.00020 -0.00007 0.00024 -0.00018 -0.00006 0.00027 0.00056 -0.00072 0.00070 -0.00016 0.00059 0.00006 0.00001 0.00009 0.00004 -0.00005 0.00006 -0.00008 0.00002 0.00186 0.00046 0.00189 0.00050 -0.00005 0.00000 0.00001 0.00006 0.00004 0.00009 -0.00002 0.00003 0.00074 0.00156 0.00080 0.00162 0.00004 0.00002 -0.00007 -0.00008 -0.00003 -0.00002 -0.00009 -0.00007 2.84417 2.67731 2.84416 2.67731 2.37679 2.37678 1.93359 1.93358 2.67325 2.68539 2.80052 2.67325 2.68539 2.80052 2.06895 2.66535 2.06704 2.66535 2.06704 2.06743 1.92921 1.92920 1.76221 1.76221 2.09987 2.05356 2.12975 2.09987 2.05356 2.12976 2.08595 2.09862 2.09861 2.08971 2.08978 2.10369 2.08971 2.08978 2.10369 2.10125 2.09097 2.09097 2.09892 1.95322 2.23105 2.09892 1.95322 2.23105 -0.00074 -0.00002 3.14159 -0.00055 0.00006 -3.14151 0.00001 -3.14157 3.14140 -0.00018 -0.00002 3.14136 -3.14140 -0.00002 3.13963 -0.00195 -0.00217 3.13943 0.00001 -3.14159 3.14140 -0.00020 -0.00002 3.14136 -3.14141 -0.00003 3.13965 -0.00193 -0.00215 3.13946 0.00001 -3.14158 -3.14137 0.00022 0.00001 -3.14158 -3.14137 0.00023 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000187 0.000043 0.003755 0.000928 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.629565e-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 1 1 2 2 3 4 5 6 7 7 7 8 8 8 9 10 10 11 11 12 5 13 6 14 13 14 19 20 9 10 13 9 11 14 15 12 16 12 17 18 1.5052 1.4169 1.5052 1.4169 1.2577 1.2577 1.0231 1.0231 1.4146 1.4211 1.4819 1.4146 1.4211 1.4819 1.0948 1.4104 1.0938 1.4104 1.0938 1.094 -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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 5 6 1 2 9 9 10 9 9 11 7 7 8 7 7 12 8 8 12 10 10 11 1 1 3 2 2 4 1 2 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 13 14 19 20 10 13 13 11 14 14 8 15 15 12 16 16 12 17 17 11 18 18 3 7 7 4 8 8 110.504 110.5043 100.9948 100.9961 120.3127 117.6599 122.0274 120.3127 117.6597 122.0276 119.5171 120.2415 120.2413 119.7339 119.7392 120.5269 119.7339 119.7391 120.527 120.3896 119.8052 119.8052 120.2436 111.923 127.8334 120.2452 111.9217 127.8332 -DE/DX = 0.0002|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 13 5 5 14 6 6 10 10 13 13 9 9 13 13 9 9 10 10 11 11 14 14 9 9 14 14 9 9 11 11 7 7 16 16 8 8 17 1 1 1 2 2 2 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 5 13 13 6 14 14 9 9 9 9 10 10 10 10 13 13 13 13 9 9 9 9 11 11 11 11 14 14 14 14 12 12 12 12 12 12 12 19 3 7 20 4 8 8 15 8 15 12 16 12 16 1 3 1 3 7 15 7 15 12 17 12 17 2 4 2 4 11 18 11 18 10 18 10 -0.0573 -0.033 180.0406 -0.0721 0.0128 -180.0292 -0.0024 -179.9992 179.9842 -0.0126 0.0016 179.9834 -179.9844 -0.0026 179.7811 -0.1384 -0.2326 179.8479 0.0033 -179.9999 179.9886 -0.0146 -0.0034 179.9815 -179.988 -0.0031 179.846 -0.1999 -0.169 179.7851 -0.0017 -180.0009 -179.9833 0.0174 0.0025 -179.9982 -179.9823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.08199999999994 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13265 0.85887 0.98449 0.91008 0.89877 1.15378 1.28466 0.16624 0.35874 0.43415 1.13265 0.85887 0.98450 0.91000 0.89894 1.15391 1.28439 0.16647 0.35882 0.43375 1.13254 0.85913 0.97930 0.85724 1.30963 1.04153 1.02382 0.43605 0.22225 0.33831 1.13254 0.85913 0.97929 0.85722 1.30937 1.04157 1.02413 0.43591 0.22236 0.33824 1.13271 0.85895 0.99433 0.92621 0.92084 1.18791 1.21447 0.25255 0.39777 0.38488 1.13271 0.85895 0.99434 0.92626 0.92015 1.18759 1.21538 0.25198 0.39760 0.38567 1.17425 0.81391 0.75932 0.39042 0.91192 0.93384 0.81109 -0.08569 -0.22036 0.22557 1.17425 0.81391 0.75932 0.39039 0.91193 0.93385 0.81107 -0.08566 -0.22049 0.22562 1.17435 0.81385 0.75489 0.59644 0.91378 0.98153 0.72899 0.12229 0.22552 0.18519 1.17437 0.81398 0.75775 0.54914 0.95892 0.92996 0.73533 0.14987 0.04971 0.21857 1.17437 0.81398 0.75773 0.54921 0.95886 0.92996 0.73530 0.14982 0.04970 0.21851 1.17437 0.81410 0.75652 0.50760 0.92056 0.95484 0.75382 -0.06384 0.15908 0.23262 1.17448 0.81378 0.80747 0.20609 0.87707 0.85904 0.76901 0.10327 0.10811 0.14061 1.17448 0.81378 0.80747 0.20604 0.87715 0.85900 0.76911 0.10344 0.10826 0.14028 0.50871 0.18394 0.51633 0.21880 0.51624 0.21909 0.51833 0.23518 0.49799 0.12692 0.49791 0.12700 0.0035 -6.2680 0.0054 6.2680 -68.6986 -81.6894 -81.3318 -0.0122 -13.6635 -0.0025 8.5413 -4.4495 -4.0918 -0.0122 -13.6635 -0.0025 0.2810 -31.5449 0.0080 0.0082 -61.6307 0.1207 -0.1124 2.9977 0.0102 11.5896 -2824.1783 -670.6327 -126.7039 -0.3187 -403.6259 0.0475 -0.0420 6.0065 0.0225 -790.7362 -598.8181 -154.4892 0.0199 21.8870 -0.0467 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.08199999999994 AuxInfo=1/0/N:12,10,11,9,7,8,13,14,3,4,5,6,1,2/E:(2,3)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1,10.1/rA:20OOO1O1OOC3C3C3C3C3C3C3C3HHHHHH/rB:;;;s1;s2;;;s7s8;s7;s8;s10s11;s1s3s7;s2s4s8;s9;s10;s11;s12;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 7.248201 0.000000 2.320500 6.566668 0.000000 6.566663 2.320519 5.206319 0.000000 1.505164 8.543604 2.597812 7.586272 0.000000 8.543617 1.505163 7.586303 2.597855 9.757975 0.000000 2.402424 4.846407 2.462598 4.334706 3.740439 6.151537 0.000000 4.846421 2.402409 4.334714 2.462593 6.151537 3.740433 2.444212 0.000000 3.702408 3.702398 2.921619 2.921611 4.879541 4.879548 1.414620 1.414620 0.000000 2.766734 5.039482 3.724731 5.159196 4.269875 6.489735 1.421052 2.828815 2.459626 0.000000 5.039504 2.766706 5.159204 3.724726 6.489750 4.269846 2.828816 1.421051 2.459626 2.447747 0.000000 4.177179 4.177152 4.908199 4.908193 5.680038 5.680011 2.448861 2.448861 2.834583 1.410446 1.410447 0.000000 1.416915 6.158099 1.257727 5.232492 2.401502 7.356478 1.481914 3.782469 2.478621 2.539500 4.310171 3.821461 0.000000 6.158109 1.416918 5.232498 1.257724 7.356467 2.401509 3.782468 1.481915 2.478619 4.310171 2.539501 3.821462 4.954970 0.000000 4.070012 4.070006 2.613447 2.613434 4.984692 4.984708 2.181721 2.181719 1.094841 3.452559 3.452557 3.929423 2.679186 2.679179 0.000000 2.403920 6.107233 4.024271 6.231774 3.856225 7.569937 2.181278 3.922617 3.447158 1.093831 3.441046 2.180165 2.766587 5.403824 4.351877 0.000000 6.107256 2.403886 6.231782 4.024267 7.569953 3.856180 3.922618 2.181276 3.447157 3.441047 1.093831 2.180167 5.403824 2.766588 4.351874 4.348626 0.000000 4.815674 4.815645 5.864457 5.864452 6.310573 6.310538 3.440516 3.440515 3.928613 2.172611 2.172612 1.094031 4.708163 4.708165 5.023454 2.509850 2.509853 0.000000 1.974733 8.303389 1.908892 7.096921 1.023071 9.413650 3.695583 5.965917 4.601296 4.537129 6.523196 5.914588 2.220191 7.028235 4.487743 4.358028 7.616942 6.679119 0.000000 8.303441 1.974745 7.096991 1.908964 9.413685 1.023065 5.965957 3.695611 4.601341 6.523221 4.537134 5.914599 7.028287 2.220222 4.487797 7.616967 4.358013 6.679120 8.974249 0.000000 1.7512315 0.3030478 0.2583424 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= 149 149 149 149 149 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 4656 NPrTT= 24622 LenC2= 4139 LenP2D= 14326. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 8.36D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 148 148 148 148 148 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -758.430841571339 -757.987853067082 0.442988504258 -758.461297456873 -0.473444389791 -758.714385201922 -0.253087745049 -758.718744932088 -0.004359730166 -758.723949291796 -0.005204359708 -758.724256166231 -0.000306874435 -758.724347244139 -0.000091077908 -758.724359419655 -0.000012175516 -758.724361499202 -0.000002079547 -758.724259987279 0.000101511923 -758.724260223781 -0.000000236502 -758.724260086270 0.000000137512 -758.724260251454 -0.000000165184 -758.724260254298 -0.000000002845 -758.724260254402 -0.000000000103 -758.724260254442 -0.000000000041 -758.724260254434 0.000000000008 -758.724260254 18 7.566108412648e+02 -3.469444542721e+03 1.109728725729e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491748. IVT= 90030 IEndB= 90030 NGot= 4160749568 MDV= 4093048533 LenX= 4093048533 LenY= 4093024988 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.36204107e-03 -2.46600309e+00 2.11758132e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.002777242 -0.028284436 -0.019778240 -0.002762245 -0.028282304 0.019842355 -0.000917039 0.014158378 0.005868716 0.000971636 0.014311783 -0.005937353 -0.022665089 0.013594545 -0.016548080 0.022694993 0.013529959 0.016452116 0.001775800 -0.008098420 -0.005506335 -0.001773642 -0.008122929 0.005580382 -0.000021571 0.016260869 0.000001867 -0.003439787 -0.018343246 -0.000059480 0.003643981 -0.018418277 0.000087226 -0.000011837 -0.008212378 -0.000033093 0.022322098 0.027376861 0.015006487 -0.022427752 0.027226579 -0.015161095 -0.000007560 0.004585440 -0.000009524 -0.006189893 0.000422958 -0.000455658 0.006032313 0.000493415 0.000459485 -0.000002229 -0.005562775 0.000005147 -0.022508861 -0.004342969 0.021368412 0.022509442 -0.004293052 -0.021183334 0.028284436 0.013589615 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -758.763453043423 -758.763469320318 -0.000016276894 -758.763468671480 0.000000648838 -758.763469581058 -0.000000909578 -758.763469585606 -0.000000004548 -758.763469596771 -0.000000011165 -758.763469597216 -0.000000000445 -758.763469597260 -0.000000000044 -758.763469597251 0.000000000009 -758.763469597 9 7.555105962694e+02 -3.436448673671e+03 1.093475449064e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491748. IVT= 90030 IEndB= 90030 NGot= 4160749568 MDV= 4093048533 LenX= 4093048533 LenY= 4093024988 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= 11628 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 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 -18.883273 -18.883272 -18.846659 -18.846657 -18.807472 -18.807471 -10.067603 -10.067584 -9.974511 -9.974508 -9.961162 -9.960820 -9.960818 -9.953981 -1.084215 -1.084205 -0.992638 -0.992488 -0.883203 -0.882249 -0.832220 -0.748378 -0.735047 -0.631964 -0.631896 -0.571412 -0.569855 -0.538211 -0.487361 -0.478025 -0.460849 -0.445994 -0.444894 -0.441515 -0.439279 -0.427613 -0.398957 -0.387585 -0.376230 -0.374469 -0.365147 -0.351705 -0.350536 -0.342970 -0.337306 -0.284167 -0.283969 -0.283152 -0.277527 -0.250286 -0.246439 -0.133579 -0.118507 -0.111571 -0.107087 -0.056602 -0.013331 0.049401 0.058241 0.073141 0.079625 0.096951 0.102951 0.118792 0.131129 0.139475 0.157647 0.163063 0.180393 0.217158 0.222359 0.229380 0.236799 0.247000 0.254295 0.267640 0.270132 0.292549 0.310677 0.328173 0.331810 0.339232 0.349897 0.350235 0.363786 0.375359 0.379251 0.395839 0.410120 0.429298 0.435494 0.436613 0.454221 0.475178 0.494698 0.537263 0.545725 0.555628 0.561375 0.583120 0.600696 0.606934 0.615313 0.623007 0.645719 0.661204 0.665790 0.669311 0.703617 0.729533 0.741331 0.758914 0.773803 0.790477 0.815304 0.830220 0.845413 0.889229 0.921243 0.924636 0.931053 0.940635 1.005282 1.007359 1.046639 1.047386 1.082425 1.104476 1.165586 1.271558 1.276273 1.436651 1.439469 1.454747 1.595782 1.608301 1.696974 1.702270 22.204695 22.425844 22.463404 22.550872 22.553673 22.626339 22.667455 22.732838 41.368671 41.369710 41.418021 41.425669 41.498313 41.502896 29.115938 29.115985 29.118978 29.118978 29.117250 29.117246 15.953508 15.955572 15.953436 15.953978 15.953116 15.954993 15.954366 15.955237 2.499993 2.500563 2.803410 2.809631 2.799583 2.859173 1.641765 1.789746 1.658607 1.728243 1.851900 1.640556 2.033550 1.719250 1.467979 1.788552 1.813649 2.320269 1.509042 2.053994 1.643040 1.267192 2.268619 2.214404 1.929353 1.317374 2.280004 2.241893 1.821214 2.195018 2.092261 2.419889 1.549282 2.456495 1.296694 2.585801 2.548728 1.825544 1.928219 3.467200 3.498541 1.818684 2.156891 1.933032 1.945161 1.883008 1.470280 1.673203 2.485693 2.198000 1.672064 1.805645 1.824726 1.330812 1.841768 1.273358 1.939846 1.601881 1.988103 1.242843 1.438683 1.335327 1.301746 1.771473 1.925946 1.428924 1.428413 1.433746 2.012058 1.991949 1.511604 2.176640 2.811499 2.522296 2.091126 1.808431 1.645387 1.986179 1.489821 3.023399 2.274298 2.631459 2.686583 2.247176 2.378961 3.383985 2.682853 2.303642 2.665349 2.146021 2.539731 2.368633 2.599309 2.612174 2.319526 2.358633 2.391592 2.534339 2.626755 2.597243 2.583535 2.830684 2.859127 2.698677 2.758279 2.806233 2.977113 2.963031 2.886532 3.081454 2.920737 2.923271 3.044554 3.083120 2.781862 2.927184 2.810880 3.170725 5.009324 4.707662 4.838271 4.932008 5.270287 5.177061 57.412594 57.412336 57.404188 57.401862 57.403459 57.389088 57.397477 57.381620 105.854080 105.854063 105.848356 105.848152 105.840386 105.839987 7.555105962694D+02 PT1711.400S Tue Jun 6 15:48:55 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O O O C C C C C C C C H H H H H H -0.182438 -0.182307 -0.199806 -0.199761 -0.270616 -0.270625 0.285725 0.285795 -0.496837 -0.337598 -0.337443 -0.209679 0.141056 0.140980 0.307350 0.264862 0.264672 0.246493 0.375084 0.375092 0.00000 -18.80747 -10.06760 -10.06758 -9.97451 -9.97451 -9.96116 -9.96082 -9.96082 -9.95398 -1.08421 -1.08421 -0.99264 -0.99249 -0.88320 -0.88225 -0.83222 -0.74838 -0.73505 -0.63196 -0.63190 -0.57141 -0.56985 -0.53821 -0.48736 -0.47802 -0.46085 -0.44599 -0.44489 -0.44152 -0.43928 -0.42761 -0.39896 -0.38758 -0.37623 -0.37447 -0.36515 -0.35170 -0.35054 -0.34297 -0.33731 -0.28417 -0.28397 -0.28315 -0.27753 -0.25029 -0.24644 -0.13358 -0.11851 -0.11157 -0.10709 -0.05660 -0.01333 0.04940 0.05824 0.07314 0.07963 0.09695 0.10295 0.11879 0.13113 0.13948 0.15765 0.16306 0.18039 0.21716 0.22236 0.22938 0.23680 0.24700 0.25430 0.26764 0.27013 0.29255 0.31068 0.32817 0.33181 0.33923 0.34990 0.35023 0.36379 0.37536 0.37925 0.39584 0.41012 0.42930 0.43549 0.43661 0.45422 0.47518 0.49470 0.53726 0.54573 0.55563 0.56137 0.58312 0.60070 0.60693 0.61531 0.62301 0.64572 0.66120 0.66579 0.66931 0.70362 0.72953 0.74133 0.75891 0.77380 0.79048 0.81530 0.83022 0.84541 0.88923 0.92124 0.92464 0.93105 0.94064 1.00528 1.00736 1.04664 1.04739 1.08243 1.10448 1.16559 1.27156 1.27627 1.43665 1.43947 1.45475 1.59578 1.60830 1.69697 1.70227 22.20470 22.42584 22.46340 22.55087 22.55367 22.62634 22.66746 22.73284 41.36867 41.36971 41.41802 41.42567 41.49831 41.50290 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 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 -18.88327 -18.88327 -18.84666 -18.84666 -18.80747 -18.80747 -10.06760 -10.06758 -9.97451 -9.97451 -9.96116 -9.96082 -9.96082 -9.95398 -1.08421 -1.08421 -0.99264 -0.99249 -0.88320 -0.88225 -0.83222 -0.74838 -0.73505 -0.63196 -0.63190 -0.57141 -0.56985 -0.53821 -0.48736 -0.47802 -0.46085 -0.44599 -0.44489 -0.44152 -0.43928 -0.42761 -0.39896 -0.38758 -0.37623 -0.37447 -0.36515 -0.35170 -0.35054 -0.34297 -0.33731 -0.28417 -0.28397 -0.28315 -0.27753 -0.25029 -0.24644 -0.13358 -0.11851 -0.11157 -0.10709 -0.05660 -0.01333 0.04940 0.05824 0.07314 0.07963 0.09695 0.10295 0.11879 0.13113 0.13948 0.15765 0.16306 0.18039 0.21716 0.22236 0.22938 0.23680 0.24700 0.25430 0.26764 0.27013 0.29255 0.31068 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6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13277 0.85876 0.99252 0.92606 0.88183 1.10257 1.30112 0.16708 0.34728 0.45681 1.13277 0.85876 0.99252 0.92606 0.88183 1.10260 1.30109 0.16710 0.34728 0.45679 1.13254 0.85915 0.97455 0.87255 1.27875 1.04747 1.04563 0.46406 0.21307 0.38933 1.13254 0.85915 0.97455 0.87255 1.27874 1.04748 1.04564 0.46404 0.21308 0.38933 1.13280 0.85889 0.99635 0.93727 0.87452 0.99207 1.41393 0.31163 0.24037 0.55314 1.13280 0.85889 0.99635 0.93727 0.87451 0.99213 1.41389 0.31162 0.24040 0.55311 1.17432 0.81396 0.75459 0.44256 0.88996 0.92128 0.81047 -0.09574 -0.21462 0.24039 1.17432 0.81396 0.75459 0.44256 0.88995 0.92129 0.81048 -0.09572 -0.21464 0.24039 1.17439 0.81387 0.75428 0.62247 0.90736 0.97905 0.71468 0.09814 0.20144 0.19165 1.17442 0.81401 0.75861 0.57725 0.96210 0.91766 0.71645 0.12984 0.04889 0.20791 1.17442 0.81401 0.75861 0.57725 0.96209 0.91766 0.71645 0.12982 0.04891 0.20791 1.17440 0.81412 0.75631 0.52598 0.90924 0.95311 0.74873 -0.06992 0.15026 0.23506 1.17458 0.81379 0.80760 0.25678 0.85805 0.85552 0.74611 0.05271 0.08632 0.17249 1.17458 0.81379 0.80760 0.25678 0.85806 0.85550 0.74611 0.05273 0.08632 0.17248 0.50372 0.18676 0.51015 0.20748 0.51015 0.20748 0.51306 0.23808 0.46273 0.14837 0.46273 0.14837 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O O O C C C C C C C C H H H H H H -0.166795 -0.166797 -0.277113 -0.277102 -0.310966 -0.310967 0.262829 0.262823 -0.457337 -0.307141 -0.307139 -0.197279 0.176037 0.176036 0.309523 0.282363 0.282365 0.248858 0.388901 0.388900 0.00000 3.69337344e-05 -8.68763916e-01 7.91760516e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0001 -2.2082 0.0020 2.2082 -99.8522 -73.3827 -80.7066 0.0017 0.5267 -0.0049 -15.2050 11.2645 3.9406 0.0017 0.5267 -0.0049 -0.0061 -5.8403 -0.0665 -0.0129 53.4624 -0.0043 -0.0065 15.5148 -0.0204 -1.1512 -4360.2330 -719.7132 -79.3706 0.1711 73.3557 0.0810 0.0443 56.8296 0.0910 -656.8027 -641.7718 -155.5443 -0.0502 15.4929 0.0387 0 -758.7634696 5.141E-9 6.536E-5 -11.3045787,8.3748603,2.9297185,0.0012568,0.3915777,-0.0036317 C01 [X(C8H6O6)] 0.0000369 -0.8687639 0.0007918 @ 0.000021066 0.000174936 0.000033732 -0.000019203 0.000180489 0.000023015 0.000042843 0.000015418 0.000055136 -0.000036460 0.000015028 0.000032597 -0.000098264 -0.000200217 0.000017027 0.000101356 -0.000201681 -0.000007678 0.000020922 -0.000016666 0.000032206 -0.000020866 -0.000015198 0.000018286 0.000000262 0.000008777 0.000012950 -0.000005318 -0.000025753 0.000013746 0.000005378 -0.000027173 0.000003447 0.000000205 0.000028065 -0.000007798 -0.000090735 -0.000047116 -0.000135570 0.000081945 -0.000052271 -0.000083987 -0.000000147 0.000001997 -0.000000592 -0.000001588 0.000008775 -0.000005007 0.000001206 0.000008641 0.000006511 -0.000000020 -0.000007205 -0.000001173 0.000094936 0.000074931 -0.000023627 -0.000097517 0.000076222 0.000016779 192.08199999999994 AuxInfo=1/0/N:12,10,11,9,7,8,13,14,3,4,5,6,1,2/E:(2,3)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1,10.1/rA:20OOO1O1OOC3C3C3C3C3C3C3C3HHHHHH/rB:;;;s1;s2;;;s7s8;s7;s8;s10s11;s1s3s7;s2s4s8;s9;s10;s11;s12;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000074515 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C8H6O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.08199999999994 0 1 AuxInfo=1/0/N:12,10,11,9,7,8,13,14,3,4,5,6,1,2/E:(2,3)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1,10.1/rA:20OOO1O1OOC3C3C3C3C3C3C3C3HHHHHH/rB:;;;s1;s2;;;s7s8;s7;s8;s10s11;s1s3s7;s2s4s8;s9;s10;s11;s12;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13545.inp" -scrdir="/scratch/" chk=000074515-Freq.chk nprocshared=8 mem=31GB #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 000074515 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000204 0.000066 0.008400 0.002264 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.377587e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 828.6991851223 152 360 152 51 51 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.08199999999994 AuxInfo=1/0/N:12,10,11,9,7,8,13,14,3,4,5,6,1,2/E:(2,3)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1,10.1/rA:20OOO1O1OOC3C3C3C3C3C3C3C3HHHHHH/rB:;;;s1;s2;;;s7s8;s7;s8;s10s11;s1s3s7;s2s4s8;s9;s10;s11;s12;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 7.248200 0.000000 2.320500 6.566668 0.000000 6.566662 2.320520 5.206319 0.000000 1.505165 8.543604 2.597812 7.586272 0.000000 8.543616 1.505163 7.586302 2.597854 9.757975 0.000000 2.402424 4.846407 2.462598 4.334705 3.740439 6.151537 0.000000 4.846421 2.402409 4.334714 2.462593 6.151537 3.740432 2.444211 0.000000 3.702407 3.702398 2.921618 2.921611 4.879541 4.879548 1.414620 1.414620 0.000000 2.766734 5.039482 3.724731 5.159196 4.269875 6.489734 1.421052 2.828815 2.459626 0.000000 5.039504 2.766706 5.159204 3.724726 6.489750 4.269846 2.828816 1.421051 2.459626 2.447747 0.000000 4.177178 4.177152 4.908199 4.908193 5.680038 5.680011 2.448861 2.448861 2.834582 1.410446 1.410447 0.000000 1.416915 6.158099 1.257727 5.232492 2.401502 7.356477 1.481914 3.782468 2.478620 2.539500 4.310171 3.821460 0.000000 6.158108 1.416919 5.232499 1.257723 7.356467 2.401508 3.782468 1.481915 2.478619 4.310171 2.539501 3.821463 4.954970 0.000000 4.070011 4.070006 2.613447 2.613433 4.984692 4.984708 2.181721 2.181718 1.094841 3.452559 3.452557 3.929423 2.679186 2.679179 0.000000 2.403921 6.107233 4.024271 6.231773 3.856226 7.569936 2.181278 3.922617 3.447157 1.093830 3.441046 2.180165 2.766587 5.403824 4.351877 0.000000 6.107256 2.403886 6.231782 4.024267 7.569953 3.856180 3.922618 2.181276 3.447157 3.441046 1.093830 2.180167 5.403824 2.766588 4.351874 4.348625 0.000000 4.815674 4.815645 5.864457 5.864451 6.310573 6.310537 3.440515 3.440515 3.928613 2.172610 2.172611 1.094031 4.708162 4.708165 5.023454 2.509850 2.509852 0.000000 1.974734 8.303389 1.908892 7.096920 1.023072 9.413649 3.695584 5.965917 4.601295 4.537129 6.523196 5.914588 2.220192 7.028235 4.487743 4.358029 7.616942 6.679119 0.000000 8.303441 1.974746 7.096991 1.908964 9.413685 1.023065 5.965958 3.695612 4.601342 6.523222 4.537134 5.914599 7.028287 2.220222 4.487797 7.616967 4.358014 6.679120 8.974249 0.000000 C8H6O6 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 0 192.08199999999994 AuxInfo=1/0/N:12,10,11,9,7,8,13,14,3,4,5,6,1,2/E:(2,3)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1,10.1/rA:20OOO1O1OOC3C3C3C3C3C3C3C3HHHHHH/rB:;;;s1;s2;;;s7s8;s7;s8;s10s11;s1s3s7;s2s4s8;s9;s10;s11;s12;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;; 1.7512316 0.3030478 0.2583424 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= 4656 NPrTT= 24622 LenC2= 4139 LenP2D= 14326. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 8.36D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 148 148 148 148 148 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -758.509007716492 -758.163237854730 0.345769861761 -758.557671480034 -0.394433625304 -758.749982581567 -0.192311101532 -758.755881741469 -0.005899159902 -758.763079298228 -0.007197556759 -758.763431042172 -0.000351743945 -758.763485697682 -0.000054655509 -758.763497573488 -0.000011875806 -758.763499415205 -0.000001841717 -758.763472028580 0.000027386625 -758.763472166499 -0.000000137919 -758.763472126488 0.000000040011 -758.763472205771 -0.000000079283 -758.763472222789 -0.000000017018 -758.763472222842 -0.000000000053 -758.763472222891 -0.000000000049 -758.763472222887 0.000000000004 -758.763472223 18 7.555105818534e+02 -3.436448680520e+03 1.093475441322e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491996. IVT= 90278 IEndB= 90278 NGot= 4160749568 MDV= 4093048285 LenX= 4093048285 LenY= 4093024740 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= 11628 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 4160749212 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69407879. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 8.18D-15 1.59D-09 XBig12= 4.77D+02 1.19D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 8.18D-15 1.59D-09 XBig12= 2.53D+02 4.12D+00. 60 vectors produced by pass 2 Test12= 8.18D-15 1.59D-09 XBig12= 3.42D+00 2.81D-01. 60 vectors produced by pass 3 Test12= 8.18D-15 1.59D-09 XBig12= 4.33D-03 9.56D-03. 54 vectors produced by pass 4 Test12= 8.18D-15 1.59D-09 XBig12= 7.70D-07 1.45D-04. 13 vectors produced by pass 5 Test12= 8.18D-15 1.59D-09 XBig12= 4.41D-11 8.90D-07. 2 vectors produced by pass 6 Test12= 8.18D-15 1.59D-09 XBig12= 1.86D-14 1.59D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 309 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.960 0.000 122.028 -0.010 -0.004 41.022 361.672 -0.001 298.490 -0.079 -0.016 58.729 (Enter /mnt/data/applications/G09/g09/l716.exe) PT501.800S Tue Jun 6 15:50:19 2017 -18.88327 -18.88327 -18.84666 -18.84666 -18.80747 -18.80747 -10.06760 -10.06758 -9.97451 -9.97451 -9.96116 -9.96082 -9.96082 -9.95398 -1.08421 -1.08421 -0.99264 -0.99249 -0.88320 -0.88225 -0.83222 -0.74838 -0.73505 -0.63196 -0.63190 -0.57141 -0.56985 -0.53821 -0.48736 -0.47803 -0.46085 -0.44599 -0.44489 -0.44152 -0.43928 -0.42761 -0.39896 -0.38758 -0.37623 -0.37447 -0.36515 -0.35170 -0.35054 -0.34297 -0.33731 -0.28417 -0.28397 -0.28315 -0.27753 -0.25029 -0.24644 -0.13358 -0.11851 -0.11157 -0.10709 -0.05660 -0.01333 0.04940 0.05824 0.07314 0.07962 0.09695 0.10295 0.11879 0.13113 0.13947 0.15765 0.16306 0.18039 0.21715 0.22235 0.22938 0.23680 0.24700 0.25430 0.26764 0.27013 0.29255 0.31067 0.32817 0.33181 0.33923 0.34990 0.35023 0.36378 0.37536 0.37925 0.39584 0.41012 0.42929 0.43549 0.43661 0.45422 0.47518 0.49470 0.53726 0.54573 0.55563 0.56137 0.58312 0.60070 0.60693 0.61531 0.62301 0.64572 0.66120 0.66579 0.66931 0.70362 0.72953 0.74133 0.75891 0.77380 0.79048 0.81530 0.83022 0.84541 0.88923 0.92124 0.92464 0.93105 0.94064 1.00528 1.00736 1.04664 1.04738 1.08242 1.10447 1.16559 1.27156 1.27627 1.43665 1.43947 1.45475 1.59578 1.60830 1.69697 1.70227 22.20469 22.42584 22.46340 22.55087 22.55367 22.62634 22.66745 22.73284 41.36867 41.36971 41.41802 41.42567 41.49831 41.50290 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 O O O O O O C C C C C C C C H H H H H H -0.166794 -0.166796 -0.277112 -0.277100 -0.310966 -0.310967 0.262822 0.262816 -0.457331 -0.307140 -0.307138 -0.197281 0.176036 0.176035 0.309524 0.282363 0.282365 0.248860 0.388902 0.388901 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 O O O O O O C C C C C C C C -0.166794 -0.166796 -0.277112 -0.277100 0.077936 0.077934 0.262822 0.262816 -0.147807 -0.024776 -0.024773 0.051579 0.176036 0.176035 0.00000 -7.03172787e-05 8.68771756e-01 6.05280734e-04 1.95960494e+02 -3.00123090e-04 1.22028205e+02 -9.91498455e-03 -4.17571823e-03 4.10221424e+01 -4.0616 -0.0010 -0.0009 0.0005 4.9999 6.6523 37.4651 43.5031 91.6298 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 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