Gaussian 09 GINC-KIMIK2035 CBGUSER 000036681 EM64L-G09RevD.01 4-May-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 184.05999999999995 0 1 AuxInfo=1/0/N:9,11,8,12,13,10,3,5,6,7,2,4,1/CRV:4.3,5.3,6.3,8.1,10.1,12.1/rA:21OOOO1O1OO1CCC3CC3C3HHHHHHHH/rB:;;;;;;s1;s8;s2s4s8;s1;s3s5s9;s6s7s11;s8;s9;s9;s11;s11;s2;s3;s6;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6785.inp" -scrdir="/scratch/" chk=000036681.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 000036681 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 3 4 5 6 6 7 8 8 8 9 9 9 11 11 11 8 11 10 19 12 20 10 12 13 21 13 9 10 14 12 15 16 13 17 18 1.4215 1.421 1.358 0.9809 1.3581 0.981 1.2241 1.2218 1.357 0.981 1.2218 1.5278 1.5154 1.0972 1.511 1.0955 1.097 1.5035 1.0957 1.0929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 10 12 13 1 1 1 9 9 10 8 8 8 12 12 15 2 2 4 1 1 1 13 13 17 3 3 5 6 6 7 1 2 3 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 11 19 20 21 9 10 14 10 14 14 12 15 16 15 16 16 4 8 8 13 17 18 17 18 18 5 9 9 7 11 11 111.5341 111.8773 111.8821 111.9122 108.3588 108.0832 108.7229 111.0509 110.6396 109.9052 112.0507 110.0089 109.7074 108.7935 107.3279 108.8669 122.9817 112.2234 124.7877 109.7956 109.3035 112.6015 108.1087 106.5538 110.354 123.6698 110.0041 126.3232 123.9797 110.201 125.8193 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 8 8 8 19 19 20 20 21 21 1 1 1 10 10 10 14 14 14 1 1 9 9 14 14 8 8 15 15 16 16 1 1 17 17 18 18 1 1 1 1 1 1 2 2 3 3 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 8 8 8 11 11 11 10 10 12 12 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 9 10 14 13 17 18 4 8 5 9 7 11 12 15 16 12 15 16 12 15 16 2 4 2 4 2 4 3 5 3 5 3 5 6 7 6 7 6 7 179.5716 -59.9984 59.2657 -179.9947 -61.5642 61.4611 0.3694 179.4317 0.2132 179.6384 -0.0188 -179.9753 -59.12 179.7213 59.9861 -177.6851 61.1562 -58.579 59.9842 -61.1745 179.0904 147.783 -33.1748 -93.4858 85.5564 29.2699 -151.6879 179.083 -1.5107 -59.0601 120.3462 58.5852 -122.0085 178.6071 -1.3485 59.4407 -120.5149 -59.1775 120.8669 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 100 126 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 21 21 21 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= 4465 NPrTT= 23302 LenC2= 4070 LenP2D= 13993. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 3.36D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00132 0.00182 0.00490 0.00700 0.01280 0.01314 0.02158 0.02245 0.02248 0.03939 0.04020 0.04420 0.04853 0.05352 0.05636 0.06048 0.06691 0.07660 0.08242 0.09021 0.11109 0.12660 0.14061 0.15036 0.16040 0.16603 0.18203 0.19435 0.21765 0.22265 0.22503 0.24671 0.24946 0.25103 0.25738 0.26704 0.27212 0.29795 0.31769 0.32070 0.33015 0.33955 0.34109 0.34235 0.34322 0.35543 0.42423 0.44906 0.45559 0.51186 0.51315 0.51346 0.53030 0.54061 0.91157 0.94117 0.94489 RFO step: Lambda=-7.42178136D-08. 1 2 3 0.00189996 0.00000221 0.00000000 0.00000144 0.00000022 0.00000022 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 A29 A30 A31 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 2.75073 2.75496 2.64756 1.88175 2.63670 1.88199 2.35601 2.36282 2.65833 1.88045 2.34704 2.90139 2.90502 2.10632 2.86953 2.08775 2.08346 2.87233 2.09953 2.09285 1.99272 1.91548 1.91100 1.90790 1.84719 1.94473 1.93141 1.97785 1.89225 1.87061 1.92362 1.92809 1.92203 1.89269 1.91300 1.88372 2.14123 1.93247 2.20867 1.88798 1.94456 1.94249 1.89162 1.90195 1.89421 2.14016 1.93799 2.20461 2.15002 1.88951 2.24365 2.80459 -1.32139 0.75810 -2.95590 -0.87844 1.23837 0.01281 -3.08772 0.01219 3.12419 -0.00475 3.13463 -1.32219 2.86968 0.79051 2.82478 0.73347 -1.34570 0.75043 -1.34089 2.86313 -2.91992 0.26469 -0.83887 2.34575 1.24791 -1.85065 2.77711 -0.39541 -1.39348 1.71718 0.65902 -2.51351 -3.14046 -0.00124 1.03204 -2.11192 -1.02622 2.11301 0.00000 0.00006 0.00010 -0.00001 -0.00004 -0.00001 -0.00001 -0.00004 0.00002 0.00000 -0.00003 -0.00002 -0.00006 0.00001 0.00000 0.00002 -0.00003 0.00001 0.00000 -0.00003 0.00000 -0.00004 0.00004 0.00000 -0.00004 0.00003 0.00000 0.00002 0.00001 -0.00002 -0.00003 0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00009 0.00001 -0.00004 0.00000 0.00012 0.00000 0.00001 0.00001 0.00006 0.00001 0.00001 -0.00013 -0.00001 0.00001 -0.00014 0.00003 0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00007 -0.00010 -0.00005 0.00001 -0.00013 -0.00001 0.00020 0.00005 -0.00011 -0.00007 0.00035 -0.00016 0.00010 -0.00007 -0.00015 0.00005 0.00007 -0.00013 -0.00001 -0.00008 0.00009 -0.00005 0.00004 0.00000 -0.00001 -0.00010 0.00010 -0.00003 0.00001 0.00003 -0.00118 -0.00101 -0.00124 -0.00081 -0.00092 -0.00090 0.00004 0.00018 0.00013 -0.00018 0.00016 0.00031 -0.00093 -0.00124 -0.00117 -0.00090 -0.00120 -0.00113 -0.00092 -0.00122 -0.00116 0.00172 0.00186 0.00177 0.00192 0.00188 0.00202 0.00200 0.00168 0.00244 0.00212 0.00229 0.00197 0.00083 0.00100 0.00096 0.00112 0.00096 0.00112 0.00002 0.00011 0.00020 -0.00001 -0.00007 -0.00001 -0.00003 -0.00005 0.00004 -0.00001 -0.00004 0.00006 -0.00015 0.00001 0.00013 -0.00002 -0.00003 -0.00002 0.00000 -0.00007 -0.00005 -0.00011 0.00029 -0.00003 -0.00020 0.00017 -0.00015 0.00016 0.00002 -0.00001 0.00011 0.00007 -0.00016 -0.00002 -0.00006 0.00006 -0.00015 -0.00002 0.00017 -0.00011 -0.00007 0.00000 -0.00003 0.00012 0.00010 -0.00005 -0.00001 0.00005 0.00001 -0.00004 0.00003 0.00001 0.00019 0.00018 -0.00039 -0.00054 -0.00047 0.00018 0.00027 0.00011 -0.00003 0.00000 0.00028 -0.00027 -0.00036 -0.00038 -0.00045 -0.00054 -0.00056 -0.00054 -0.00063 -0.00065 -0.00023 -0.00013 -0.00025 -0.00015 -0.00014 -0.00004 0.00077 0.00063 0.00091 0.00077 0.00093 0.00079 0.00027 0.00057 0.00044 0.00074 0.00027 0.00057 0.00010 0.00012 0.00016 -0.00001 0.00005 -0.00001 -0.00002 -0.00004 0.00010 0.00001 -0.00003 -0.00007 -0.00015 0.00003 -0.00001 0.00000 -0.00002 -0.00001 0.00002 -0.00008 -0.00007 -0.00017 0.00018 -0.00007 -0.00019 0.00004 -0.00016 0.00037 0.00006 -0.00012 0.00004 0.00042 -0.00032 0.00008 -0.00013 -0.00009 -0.00010 0.00005 0.00004 -0.00012 -0.00014 0.00008 -0.00008 0.00016 0.00010 -0.00006 -0.00011 0.00015 -0.00003 -0.00003 0.00006 -0.00117 -0.00082 -0.00106 -0.00120 -0.00146 -0.00137 0.00022 0.00045 0.00023 -0.00021 0.00016 0.00060 -0.00120 -0.00160 -0.00155 -0.00135 -0.00174 -0.00169 -0.00146 -0.00186 -0.00181 0.00149 0.00173 0.00152 0.00177 0.00174 0.00199 0.00277 0.00230 0.00336 0.00289 0.00322 0.00276 0.00110 0.00157 0.00139 0.00186 0.00123 0.00169 2.75083 2.75508 2.64771 1.88174 2.63675 1.88198 2.35599 2.36278 2.65843 1.88046 2.34701 2.90132 2.90487 2.10635 2.86951 2.08776 2.08344 2.87232 2.09955 2.09277 1.99265 1.91531 1.91118 1.90782 1.84700 1.94476 1.93124 1.97822 1.89231 1.87049 1.92366 1.92851 1.92171 1.89277 1.91287 1.88364 2.14113 1.93252 2.20870 1.88786 1.94442 1.94257 1.89154 1.90211 1.89431 2.14010 1.93788 2.20477 2.15000 1.88948 2.24371 2.80341 -1.32221 0.75705 -2.95710 -0.87989 1.23700 0.01303 -3.08726 0.01242 3.12398 -0.00459 3.13523 -1.32340 2.86809 0.78896 2.82344 0.73173 -1.34739 0.74896 -1.34274 2.86132 -2.91844 0.26642 -0.83734 2.34752 1.24966 -1.84867 2.77988 -0.39311 -1.39012 1.72007 0.66224 -2.51075 -3.13935 0.00033 1.03343 -2.11006 -1.02499 2.11470 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000096 0.000021 0.006254 0.001900 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.457684e-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 3 4 5 6 6 7 8 8 8 9 9 9 11 11 11 8 11 10 19 12 20 10 12 13 21 13 9 10 14 12 15 16 13 17 18 1.4556 1.4579 1.401 0.9958 1.3953 0.9959 1.2467 1.2504 1.4067 0.9951 1.242 1.5354 1.5373 1.1146 1.5185 1.1048 1.1025 1.52 1.111 1.1075 -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 = -0.0001|-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 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 8 10 12 13 1 1 1 9 9 10 8 8 8 12 12 15 2 2 4 1 1 1 13 13 17 3 3 5 6 6 7 1 2 3 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 11 19 20 21 9 10 14 10 14 14 12 15 16 15 16 16 4 8 8 13 17 18 17 18 18 5 9 9 7 11 11 114.1746 109.7488 109.492 109.3144 105.8364 111.4245 110.6614 113.3224 108.4177 107.1779 110.2152 110.4714 110.1242 108.4434 109.6069 107.9294 122.6832 110.7222 126.5472 108.1733 111.4153 111.2966 108.3816 108.9737 108.5304 122.6219 111.0387 126.3149 123.1872 108.2609 128.5517 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 11 11 11 8 8 8 19 19 20 20 21 21 1 1 1 10 10 10 14 14 14 1 1 9 9 14 14 8 8 15 15 16 16 1 1 17 17 18 1 1 1 1 1 1 2 2 3 3 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 8 8 8 11 11 11 10 10 12 12 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 9 10 14 13 17 18 4 8 5 9 7 11 12 15 16 12 15 16 12 15 16 2 4 2 4 2 4 3 5 3 5 3 5 6 7 6 7 6 160.6909 -75.7102 43.4361 -169.3604 -50.3307 70.9535 0.7341 -176.913 0.6984 179.003 -0.272 179.6011 -75.7561 164.4206 45.2931 161.8482 42.0249 -77.1027 42.9963 -76.8271 164.0454 -167.2993 15.1658 -48.0636 134.4015 71.5002 -106.0346 159.1166 -22.6556 -79.8404 98.3874 37.7589 -144.0132 -179.9351 -0.0708 59.1316 -121.0041 -58.7979 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.05999999999995 AuxInfo=1/0/N:9,11,8,12,13,10,3,5,6,7,2,4,1/CRV:4.3,5.3,6.3,8.1,10.1,12.1/rA:21OOOO1O1OO1CCC3CC3C3HHHHHHHH/rB:;;;;;;s1;s8;s2s4s8;s1;s3s5s9;s6s7s11;s8;s9;s9;s11;s11;s2;s3;s6;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.518956 0.000000 4.115538 5.495018 0.000000 2.758933 2.269881 5.490858 0.000000 2.842018 5.038643 2.275328 5.114657 0.000000 3.582267 5.812945 7.528618 4.861425 5.767558 0.000000 2.722020 5.967082 6.015216 4.650918 4.513139 2.277616 0.000000 1.421465 2.386960 3.707508 2.431367 2.841449 4.695708 4.139030 0.000000 2.392219 3.236771 2.351919 3.233162 2.441938 5.961328 4.920212 1.527785 0.000000 2.377903 1.358030 4.859980 1.224051 4.342262 4.948854 4.782819 1.515444 2.508780 0.000000 1.421005 3.734854 5.486408 3.021343 3.933390 2.347519 2.429687 2.350032 3.682392 2.782611 0.000000 2.882305 4.556954 1.358091 4.586573 1.221811 6.271301 4.951858 2.520038 1.511003 3.858263 4.197348 0.000000 2.393067 5.194889 6.245010 4.103007 4.599807 1.356982 1.221818 3.674571 4.780569 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0.67318 0.20004 0.27682 0.14865 0.11068 -0.19825 0.15208 0.76150 -0.36338 -0.35387 0.14391 0.15147 0.02162 -0.15359 0.05555 0.12844 -0.37352 0.28584 -0.03588 -0.09877 -0.40062 0.21458 0.01061 -0.01067 0.00622 0.00688 -0.00016 -0.00069 0.00139 -0.00418 0.00937 -0.02367 0.00052 0.01055 -0.00715 0.00131 -0.00005 0.00038 -0.00002 -0.00005 -0.00005 -0.00008 -0.00001 0.00053 -0.00078 0.00014 0.00018 0.00003 0.00145 0.00193 0.00784 -0.00139 -0.00199 -0.00030 0.00778 0.00127 -0.01692 -0.02415 -0.02757 0.05620 0.06120 -0.04663 -0.01580 0.02406 0.02338 0.01978 -0.02992 0.00923 -0.02913 0.00386 -0.02739 0.00623 0.03617 0.02662 -0.00531 -0.03768 0.00148 -0.08953 0.00720 -0.01705 0.00747 0.00013 0.02107 -0.02561 0.00101 -0.01401 -0.07819 -0.00090 -0.01897 -0.12549 -0.25266 1.34868 -0.00316 0.35016 0.04382 0.15423 0.34239 0.02361 0.11956 -0.18441 0.15805 -0.57556 -0.67564 -0.18928 -0.29725 -0.11673 -0.10735 -0.12261 -0.04925 0.25852 0.03654 0.20046 -0.08464 -0.14065 0.13079 -0.38793 -0.26657 0.69029 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0.18834 0.04271 -0.03926 -0.03144 -0.00009 0.01967 0.01690 0.04671 0.03002 0.00630 -0.04671 0.02143 0.01025 -0.07187 0.00529 -0.02134 0.05950 -0.01696 -0.01693 0.00960 0.00563 -0.04897 0.02655 -0.06038 -0.03897 0.00885 -0.02717 0.03670 0.00733 -0.00715 0.03795 0.08651 0.00537 -0.02274 -0.08290 -0.12145 -0.10984 -0.02609 0.07444 -0.23082 -0.02752 0.12012 -0.16098 -0.03326 -0.14003 0.00133 -0.08151 0.30300 -0.20245 0.10247 -0.04247 0.08686 -0.10979 -0.13107 0.09661 0.29406 -0.11943 0.69909 -0.39133 -0.20370 -0.14633 -0.13972 0.04872 0.33771 -0.12722 0.59308 0.24388 -0.43659 -0.16598 0.07353 0.08111 -0.05772 0.29045 0.35816 0.11059 -0.40614 0.14300 0.02537 -0.13872 -0.01231 -0.00750 -0.00045 -0.00144 0.00201 0.00172 -0.00961 -0.02321 -0.00715 0.00651 -0.00230 -0.00209 -0.00644 -0.00006 -0.00005 0.00049 -0.00003 -0.00021 -0.00003 -0.00010 0.00027 0.00010 -0.00087 -0.00011 0.00174 0.00016 -0.00014 0.00087 0.00487 -0.00139 -0.00074 -0.00239 0.00838 0.00984 -0.03709 0.02082 -0.04335 0.07254 0.03683 -0.00439 0.00533 -0.05534 0.01290 0.00299 -0.00083 0.02424 0.00463 -0.01334 -0.04556 0.00162 -0.01142 -0.01645 0.00933 -0.08854 -0.02263 -0.00158 -0.00368 0.00465 0.00019 0.00413 -0.00090 0.02904 0.00714 -0.01479 -0.00037 -0.00223 0.10467 1.22354 0.30552 -0.53410 -0.34807 -0.12756 0.27062 0.16256 0.22450 0.18943 0.14344 -0.47801 0.21616 0.07377 -0.68728 0.05646 -0.22696 0.24631 0.02500 -0.09774 0.02944 -0.01237 -0.19566 -0.04824 -0.54561 0.15651 0.10100 -0.61583 -0.26499 -0.19589 -0.07418 0.17570 0.30072 -0.04724 0.04688 -0.09305 0.06772 -0.02715 -0.09287 0.06025 -0.00585 0.04302 0.05868 -0.23067 -0.02060 -0.12629 0.10526 -0.01661 -0.72168 0.56152 -0.16206 -0.04840 -0.30919 0.47022 0.36138 -0.59437 -0.78375 0.24355 -1.30340 0.84791 0.48820 0.11953 0.25395 -0.23144 0.05314 0.25175 0.26208 0.38703 -0.38044 -0.26485 -0.38724 -0.59914 -0.14142 -0.14011 -0.15454 0.00879 0.27132 -0.03871 -0.04509 0.22670 -0.00825 0.01145 -0.01883 -0.01390 -0.08615 -0.02624 0.00179 -0.01154 -0.00265 0.00753 -0.00347 0.00049 0.00483 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 O 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 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 O 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13231 0.85937 0.94267 0.91463 0.95676 1.20333 1.28540 0.13131 0.38253 0.40951 1.13229 0.85942 0.95283 0.86359 1.24555 1.01422 1.21669 0.48010 0.19598 0.42755 1.13228 0.85944 0.95136 0.86914 1.12221 1.11293 1.24401 0.33200 0.30588 0.46955 1.13250 0.85917 0.97715 0.84007 1.02987 1.29922 1.06415 0.32265 0.42011 0.24870 1.13250 0.85918 0.97772 0.83989 1.16982 1.18852 1.03580 0.36103 0.32543 0.30529 1.13227 0.85947 0.94981 0.86722 1.01440 1.22227 1.24568 0.20197 0.44231 0.47209 1.13252 0.85916 0.98022 0.83793 1.29683 1.05826 1.03294 0.43744 0.26100 0.29240 1.17433 0.81402 0.74683 0.53961 0.82748 0.81576 0.95647 -0.03030 0.03941 0.12942 1.17418 0.81411 0.72958 0.64895 0.89252 0.87816 0.94699 0.13569 0.12650 0.20156 1.17458 0.81380 0.81143 0.23641 0.76242 0.89588 0.81072 0.16187 0.13169 0.10378 1.17423 0.81415 0.74804 0.60743 0.77339 0.95135 0.93828 0.02419 0.14386 0.14409 1.17458 0.81401 0.80889 0.19316 0.78557 0.90545 0.77255 0.08215 0.13556 0.13765 1.17456 0.81396 0.81085 0.18784 0.83964 0.84508 0.78669 0.11339 0.13478 0.14053 0.51452 0.24345 0.50815 0.22745 0.50474 0.21150 0.51344 0.25455 0.51345 0.24029 0.47626 0.13666 0.47673 0.13998 0.47566 0.13362 -0.9743 2.7928 -2.1372 3.6492 -56.8083 -67.5337 -80.4612 1.4238 -3.5287 -2.3420 11.4594 0.7340 -12.1935 1.4238 -3.5287 -2.3420 45.1281 42.9512 0.9087 -28.1981 -51.6791 -1.1609 -1.7200 -5.2822 -6.4964 6.4526 -1632.1125 -869.7785 -231.3399 -24.6146 63.8600 57.8176 -38.3979 4.1491 3.2503 -414.7083 -417.6950 -270.0299 24.3570 -42.0604 -0.8735 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.05999999999995 AuxInfo=1/0/N:9,11,8,12,13,10,3,5,6,7,2,4,1/CRV:4.3,5.3,6.3,8.1,10.1,12.1/rA:21OOOO1O1OO1CCC3CC3C3HHHHHHHH/rB:;;;;;;s1;s8;s2s4s8;s1;s3s5s9;s6s7s11;s8;s9;s9;s11;s11;s2;s3;s6;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.687191 0.000000 4.037775 5.142257 0.000000 2.850157 2.324584 6.004687 0.000000 3.290893 4.645210 2.321893 5.334645 0.000000 3.638465 6.730637 7.124481 5.073280 5.832352 0.000000 2.779688 6.417535 5.602123 5.034161 5.009707 2.331129 0.000000 1.455624 2.418728 3.712130 2.490016 2.862361 4.807666 4.221022 0.000000 2.386611 2.865252 2.402884 3.647604 2.473465 5.960913 4.861763 1.535350 0.000000 2.473216 1.401027 4.961398 1.246746 4.303605 5.394425 5.104710 1.537272 2.566978 0.000000 1.457864 4.424149 5.280538 3.099354 4.047302 2.372589 2.491168 2.445873 3.710484 3.116274 0.000000 3.007960 4.154103 1.395282 4.939398 1.250353 6.131424 4.958167 2.504861 1.518487 3.868848 4.144928 0.000000 2.412039 5.843969 5.848734 4.351462 4.824781 1.406729 1.242001 3.742950 4.729444 4.500596 1.519971 4.936457 0.000000 2.122774 2.746920 3.973382 3.087504 2.473079 4.846063 4.635522 1.114617 2.163569 2.148881 2.612424 2.600635 3.983247 0.000000 3.346978 2.421252 2.815060 3.886646 3.037392 6.910117 5.935957 2.182740 1.104792 2.701107 4.586926 2.141928 5.733863 2.619416 0.000000 2.517533 3.396302 2.518932 3.817708 3.270845 6.089540 4.657561 2.176613 1.102517 2.962952 3.969754 2.155210 4.756155 3.071436 1.784951 0.000000 2.131326 4.610212 5.361319 3.663391 3.690571 2.606184 3.178481 2.670113 3.944271 3.481979 1.111025 4.109575 2.147032 2.348823 4.743852 4.457730 0.000000 2.127135 4.254399 6.111759 2.486631 4.933687 2.611159 3.183456 2.822559 4.241833 2.910982 1.107488 4.949979 2.152085 3.054727 4.970138 4.466140 1.800832 0.000000 4.430689 0.995778 6.095509 2.413373 5.631786 7.234509 7.065044 3.292695 3.814047 1.974148 5.029093 5.143483 6.441605 3.619531 3.336768 4.223142 5.264157 4.658942 0.000000 4.682371 5.974296 0.995908 6.832186 2.404394 7.449186 5.958862 4.441043 3.273538 5.784214 5.787467 1.966208 6.240846 4.524285 3.679513 3.476867 5.738926 6.706021 6.947014 0.000000 4.374301 7.636748 7.649996 5.938588 6.487080 0.995091 2.417786 5.644125 6.686473 6.281713 3.251126 6.772881 1.973596 5.733852 7.684719 6.718441 3.524486 3.527564 8.148520 7.918380 0.000000 0.8185921 0.5199138 0.3518383 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 143 143 143 143 143 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4465 NPrTT= 23302 LenC2= 4053 LenP2D= 13899. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 3.42D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 143 143 143 143 143 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -758.753945539761 -758.850413085748 -0.096467545987 -758.938422934934 -0.088009849186 -758.291385784460 0.647037150474 -759.068515396472 -0.777129612011 -759.109435696170 -0.040920299698 -759.121162550194 -0.011726854024 -759.121304983294 -0.000142433101 -759.121323085323 -0.000018102029 -759.121334161606 -0.000011076283 -759.121295423703 0.000038737903 -759.121295080465 0.000000343238 -759.121295556456 -0.000000475991 -759.121295565531 -0.000000009074 -759.121295569390 -0.000000003859 -759.121295569461 -0.000000000071 -759.121295569477 -0.000000000016 -759.121295569490 -0.000000000013 -759.121295569 18 7.568770414598e+02 -3.446418332014e+03 1.099773782173e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 939524096 MDV= 881857259 LenX= 881857259 LenY= 881835502 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.83323300e-01 1.09878838e+00 -8.40843770e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.000500527 -0.017589593 0.022089006 -0.013380654 0.006927874 -0.026281652 -0.025210470 0.003506981 0.018093031 0.019479205 0.010505101 0.032633808 0.016614227 -0.025515023 -0.026707808 0.021235639 0.017314818 -0.019101184 -0.002627514 -0.028139404 0.023578795 -0.004831393 -0.002753367 -0.006331137 0.003871522 0.001179300 0.001714373 -0.015285392 -0.007614313 -0.005719068 0.009118083 -0.004690221 -0.006802354 0.006727270 0.024093193 0.004082067 -0.020373992 0.005593208 -0.001690223 -0.004793018 0.003694089 -0.009562658 -0.004803794 0.003851366 0.000500078 -0.000485035 0.002682979 0.005194391 0.003752837 0.003423075 -0.011470680 0.002929567 0.010816504 -0.000314573 0.002535256 0.011286486 0.004757152 -0.001789315 -0.011174600 -0.002949146 0.006816442 -0.007398452 0.004287784 0.032633808 0.013159686 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -759.141096509051 -759.141164913172 -0.000068404121 -759.141164756728 0.000000156444 -759.141165209194 -0.000000452466 -759.141165469372 -0.000000260178 -759.141165476388 -0.000000007016 -759.141165476961 -0.000000000574 -759.141165476998 -0.000000000037 -759.141165477023 -0.000000000024 -759.141165477 9 7.559748794903e+02 -3.410089353138e+03 1.082191125844e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 939524096 MDV= 881857259 LenX= 881857259 LenY= 881835502 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.834354 -18.822690 -18.816344 -18.791779 -18.790792 -18.779551 -18.775241 -10.059101 -10.052380 -10.045910 -9.994968 -9.971519 -9.936566 -1.041170 -1.029852 -1.023576 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1.211181 1.303192 1.351259 1.540772 1.555428 1.572101 1.649995 1.659555 1.690415 1.756347 22.309079 22.379716 22.416091 22.543153 22.573446 22.627251 41.427564 41.438777 41.440303 41.500750 41.508293 41.515872 41.534117 29.116096 29.115966 29.116397 29.116957 29.117283 29.117180 29.117110 15.956769 15.958103 15.957518 15.958206 15.956943 15.954373 2.504361 2.513536 2.508271 2.554682 2.807764 2.854986 2.862754 1.600655 1.714519 1.779197 1.981979 1.951362 1.783770 1.329775 1.544567 1.589707 1.844598 1.852512 1.968714 1.747683 1.959567 2.365586 1.836774 1.860570 2.036205 1.779066 1.949013 2.139359 2.116691 2.411144 2.202095 2.401296 2.401917 2.468373 2.428620 2.444348 2.332525 2.286344 2.329029 2.297500 1.838537 1.753398 1.583871 1.732373 1.871658 1.676882 1.656637 1.726417 2.822790 2.011385 2.064996 1.835509 1.567471 1.721376 1.765960 1.500303 1.838169 1.623677 2.469028 1.589706 1.408579 1.845735 1.615998 1.834570 1.843418 1.846803 1.726752 1.972424 1.757685 2.042158 2.006269 2.174125 2.208241 2.669818 2.586389 2.645308 2.548370 2.759758 2.866389 2.733933 2.611855 2.463753 2.442652 2.679079 2.463467 2.632950 2.313738 2.286279 2.726933 2.823556 2.820129 2.781427 2.717832 2.652249 2.788278 2.768638 2.965305 2.874500 3.037463 2.916724 2.730642 2.846502 2.759181 2.880106 2.949440 2.777673 2.906308 2.769434 2.684526 2.844125 2.781375 2.904443 2.920821 4.837168 4.867204 4.817872 5.129300 5.156966 5.179636 5.270247 57.408122 57.405528 57.403039 57.385498 57.396852 57.381944 105.854841 105.855660 105.854635 105.844822 105.843540 105.844057 105.841513 7.559748794903D+02 PT1332.700S Thu May 4 22:14:31 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O O O O C C C C C C H H H H H H H H -0.217832 -0.388215 -0.398805 -0.193587 -0.195172 -0.407498 -0.188702 -0.013027 -0.548222 0.097437 -0.319012 0.190432 0.152674 0.242028 0.264399 0.283756 0.232004 0.246254 0.387080 0.383289 0.390720 0.00000 -18.77955 -18.77524 -10.05910 -10.05238 -10.04591 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1.65000 1.65956 1.69042 1.75635 22.30908 22.37972 22.41609 22.54315 22.57345 22.62725 41.42756 41.43878 41.44030 41.50075 41.50829 41.51587 41.53412 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.83435 -18.82269 -18.81634 -18.79178 -18.79079 -18.77955 -18.77524 -10.05910 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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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13239 0.85933 0.94617 0.92363 0.97006 1.25020 1.19154 0.17222 0.42302 0.38664 1.13236 0.85938 0.95306 0.88932 1.16082 1.02950 1.25566 0.39237 0.24695 0.50468 1.13238 0.85935 0.95626 0.88762 1.17436 1.06696 1.20253 0.41354 0.27970 0.43250 1.13255 0.85913 0.97913 0.85535 1.09748 1.25776 1.01643 0.27612 0.38853 0.35375 1.13254 0.85916 0.97757 0.85406 1.10759 1.21901 1.04782 0.38908 0.40452 0.24947 1.13237 0.85939 0.95380 0.89026 1.03021 1.19561 1.21742 0.25584 0.43118 0.45907 1.13257 0.85912 0.98281 0.84725 1.25973 1.07036 1.03809 0.43188 0.30501 0.27223 1.17439 0.81404 0.74315 0.56909 0.80845 0.82466 0.93626 -0.01514 0.04712 0.11684 1.17420 0.81413 0.72779 0.66863 0.88789 0.87790 0.93957 0.12967 0.11838 0.19656 1.17471 0.81388 0.81402 0.24008 0.79536 0.90524 0.71714 0.07782 0.12435 0.17621 1.17433 0.81416 0.74647 0.63059 0.76767 0.95417 0.89976 0.04532 0.14590 0.13355 1.17470 0.81399 0.81259 0.22305 0.73966 0.86103 0.81439 0.12313 0.11983 0.09575 1.17469 0.81398 0.81209 0.23127 0.80538 0.82397 0.79279 0.11001 0.14522 0.11959 0.50263 0.24867 0.50080 0.21626 0.50176 0.21830 0.50595 0.26033 0.50281 0.22298 0.46975 0.14090 0.47165 0.14601 0.47195 0.14203 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O O O O C C C C C C H H H H H H H H -0.255210 -0.424110 -0.405196 -0.216235 -0.240809 -0.425153 -0.199060 -0.018871 -0.534730 0.161198 -0.311927 0.221872 0.171027 0.248698 0.282937 0.279941 0.233714 0.274211 0.389346 0.382339 0.386017 0.00000 -5.45088236e-01 6.20511555e-01 -6.30534795e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3855 1.5772 -1.6027 2.6411 -62.5637 -65.2008 -81.6071 -5.1540 -3.6554 -0.4228 7.2268 4.5898 -11.8166 -5.1540 -3.6554 -0.4228 39.1282 6.9185 11.1490 -39.3225 -52.4782 4.7416 1.4491 8.3215 -7.6552 3.7309 -1722.8108 -991.0436 -251.9179 5.4769 30.6983 32.8457 -6.4684 -54.6865 12.1065 -413.7953 -439.3927 -285.9454 26.6573 -40.5060 25.6800 0 -759.1411655 7.275E-9 3.815E-5 5.3729709,3.4123924,-8.7853634,-3.8318406,-2.7177103,-0.3143386 C01 [X(C6H8O7)] -0.5450882 0.6205116 -0.6305348 @ -0.000067580 -0.000033578 0.000027778 -0.000102157 0.000054260 -0.000027550 0.000009836 0.000027026 -0.000057491 -0.000011590 0.000016132 -0.000015738 -0.000037067 0.000028089 0.000028798 0.000012746 -0.000001011 -0.000017282 0.000003068 0.000002517 -0.000034808 -0.000009191 0.000075997 0.000035617 -0.000018565 0.000014649 0.000021474 0.000088111 -0.000110523 0.000023541 0.000081481 0.000041992 -0.000048021 0.000080545 -0.000068738 0.000019001 -0.000015905 -0.000000605 0.000071640 0.000010938 -0.000004934 -0.000010255 -0.000020291 0.000007712 0.000009606 0.000020565 -0.000002181 -0.000032057 -0.000009354 -0.000012383 -0.000000319 -0.000021929 -0.000019781 -0.000012402 0.000019843 -0.000013547 -0.000007532 -0.000011457 0.000003494 0.000030275 -0.000002047 -0.000004588 -0.000004273 184.05999999999995 AuxInfo=1/0/N:9,11,8,12,13,10,3,5,6,7,2,4,1/CRV:4.3,5.3,6.3,8.1,10.1,12.1/rA:21OOOO1O1OO1CCC3CC3C3HHHHHHHH/rB:;;;;;;s1;s8;s2s4s8;s1;s3s5s9;s6s7s11;s8;s9;s9;s11;s11;s2;s3;s6;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000036681 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C6H8O7)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 184.05999999999995 0 1 AuxInfo=1/0/N:9,11,8,12,13,10,3,5,6,7,2,4,1/CRV:4.3,5.3,6.3,8.1,10.1,12.1/rA:21OOOO1O1OO1CCC3CC3C3HHHHHHHH/rB:;;;;;;s1;s8;s2s4s8;s1;s3s5s9;s6s7s11;s8;s9;s9;s11;s11;s2;s3;s6;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5495.inp" -scrdir="/scratch/" chk=000036681-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 000036681 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000137 0.000050 0.009124 0.003174 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.204766e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 812.7821928453 146 344 146 50 50 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 21 21 21 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 0 184.05999999999995 AuxInfo=1/0/N:9,11,8,12,13,10,3,5,6,7,2,4,1/CRV:4.3,5.3,6.3,8.1,10.1,12.1/rA:21OOOO1O1OO1CCC3CC3C3HHHHHHHH/rB:;;;;;;s1;s8;s2s4s8;s1;s3s5s9;s6s7s11;s8;s9;s9;s11;s11;s2;s3;s6;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.687190 0.000000 4.037775 5.142257 0.000000 2.850157 2.324584 6.004687 0.000000 3.290893 4.645209 2.321894 5.334645 0.000000 3.638466 6.730636 7.124481 5.073280 5.832353 0.000000 2.779689 6.417534 5.602122 5.034161 5.009707 2.331129 0.000000 1.455624 2.418728 3.712131 2.490015 2.862362 4.807666 4.221022 0.000000 2.386610 2.865252 2.402884 3.647604 2.473465 5.960914 4.861763 1.535351 0.000000 2.473215 1.401026 4.961397 1.246746 4.303605 5.394425 5.104710 1.537271 2.566977 0.000000 1.457864 4.424149 5.280538 3.099353 4.047303 2.372589 2.491168 2.445873 3.710484 3.116274 0.000000 3.007960 4.154103 1.395281 4.939398 1.250353 6.131425 4.958167 2.504862 1.518487 3.868847 4.144928 0.000000 2.412039 5.843969 5.848734 4.351463 4.824781 1.406729 1.242001 3.742950 4.729444 4.500597 1.519971 4.936457 0.000000 2.122774 2.746919 3.973382 3.087504 2.473079 4.846063 4.635522 1.114617 2.163570 2.148880 2.612424 2.600635 3.983247 0.000000 3.346978 2.421252 2.815060 3.886646 3.037392 6.910118 5.935957 2.182740 1.104792 2.701107 4.586926 2.141927 5.733863 2.619416 0.000000 2.517532 3.396302 2.518932 3.817708 3.270845 6.089540 4.657561 2.176613 1.102517 2.962951 3.969753 2.155209 4.756155 3.071435 1.784952 0.000000 2.131327 4.610211 5.361319 3.663391 3.690571 2.606184 3.178481 2.670113 3.944272 3.481979 1.111026 4.109576 2.147033 2.348823 4.743853 4.457730 0.000000 2.127135 4.254399 6.111759 2.486631 4.933687 2.611159 3.183455 2.822558 4.241832 2.910982 1.107487 4.949979 2.152085 3.054727 4.970138 4.466139 1.800832 0.000000 4.430688 0.995778 6.095509 2.413373 5.631786 7.234509 7.065043 3.292695 3.814047 1.974148 5.029093 5.143482 6.441605 3.619530 3.336767 4.223141 5.264157 4.658942 0.000000 4.682370 5.974296 0.995907 6.832186 2.404394 7.449186 5.958862 4.441043 3.273538 5.784213 5.787467 1.966207 6.240846 4.524285 3.679513 3.476866 5.738926 6.706020 6.947014 0.000000 4.374302 7.636748 7.649997 5.938588 6.487081 0.995091 2.417787 5.644125 6.686473 6.281713 3.251126 6.772882 1.973597 5.733853 7.684720 6.718440 3.524486 3.527564 8.148520 7.918380 0.000000 C6H8O7 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 0 184.05999999999995 AuxInfo=1/0/N:9,11,8,12,13,10,3,5,6,7,2,4,1/CRV:4.3,5.3,6.3,8.1,10.1,12.1/rA:21OOOO1O1OO1CCC3CC3C3HHHHHHHH/rB:;;;;;;s1;s8;s2s4s8;s1;s3s5s9;s6s7s11;s8;s9;s9;s11;s11;s2;s3;s6;/rC:;;;;;;;;;;;;;;;;;;;;; 0.8185922 0.5199138 0.3518383 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= 4465 NPrTT= 23302 LenC2= 4053 LenP2D= 13899. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 3.42D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 142 142 142 142 142 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -758.778400556199 -758.871674325317 -0.093273769118 -758.951187857877 -0.079513532560 -758.237712643737 0.713475214140 -759.083096078704 -0.845383434968 -759.127794882340 -0.044698803636 -759.140919082449 -0.013124200108 -759.141114698108 -0.000195615659 -759.141148244097 -0.000033545989 -759.141159618774 -0.000011374677 -759.141135808604 0.000023810170 -759.141135505355 0.000000303249 -759.141135936812 -0.000000431457 -759.141135945278 -0.000000008467 -759.141135957484 -0.000000012206 -759.141135957625 -0.000000000141 -759.141135957662 -0.000000000038 -759.141135957672 -0.000000000010 -759.141135958 18 7.559750507568e+02 -3.410089732715e+03 1.082191353156e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255266. IVT= 84532 IEndB= 84532 NGot= 939524096 MDV= 881857019 LenX= 881857019 LenY= 881835262 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59177125. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 7.27D-15 1.52D-09 XBig12= 1.10D+02 4.99D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.27D-15 1.52D-09 XBig12= 8.88D+01 3.25D+00. 63 vectors produced by pass 2 Test12= 7.27D-15 1.52D-09 XBig12= 2.41D-01 4.72D-02. 63 vectors produced by pass 3 Test12= 7.27D-15 1.52D-09 XBig12= 2.44D-04 1.36D-03. 50 vectors produced by pass 4 Test12= 7.27D-15 1.52D-09 XBig12= 2.81D-08 2.03D-05. 8 vectors produced by pass 5 Test12= 7.27D-15 1.52D-09 XBig12= 3.52D-12 2.63D-07. 3 vectors produced by pass 6 Test12= 7.27D-15 1.52D-09 XBig12= 7.50D-16 2.79D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 313 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 86.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 98.530 -0.073 92.651 -4.490 3.774 68.907 157.880 -10.427 143.745 -13.801 14.793 146.310 (Enter /mnt/data/applications/G09/g09/l716.exe) PT713.700S Thu May 4 22:17:44 2017 -18.83435 -18.82268 -18.81634 -18.79178 -18.79078 -18.77955 -18.77524 -10.05910 -10.05238 -10.04591 -9.99496 -9.97152 -9.93656 -1.04117 -1.02985 -1.02357 -0.97097 -0.95821 -0.94941 -0.94407 -0.75728 -0.69002 -0.66106 -0.58691 -0.56100 -0.54666 -0.49351 -0.47552 -0.46279 -0.44707 -0.44290 -0.43036 -0.41900 -0.41509 -0.41388 -0.40840 -0.37447 -0.36555 -0.35983 -0.34871 -0.34339 -0.34181 -0.30040 -0.29493 -0.28777 -0.28288 -0.26233 -0.24762 -0.24050 -0.23110 -0.07751 -0.05932 -0.05519 0.01360 0.02371 0.03012 0.04742 0.08906 0.09605 0.11148 0.12390 0.12792 0.13584 0.14589 0.15185 0.16610 0.17760 0.18429 0.19945 0.21956 0.23536 0.24932 0.25611 0.26736 0.29350 0.30021 0.31779 0.32339 0.33254 0.34953 0.36035 0.38284 0.38835 0.40442 0.41861 0.44139 0.45966 0.47885 0.48316 0.49091 0.49343 0.53808 0.58403 0.59110 0.59946 0.61645 0.62884 0.63073 0.65170 0.67541 0.68389 0.72726 0.74526 0.74646 0.76304 0.78662 0.79335 0.79447 0.82900 0.83752 0.85826 0.87863 0.88560 0.91980 0.93140 0.95497 0.98414 1.00889 1.02117 1.06455 1.08831 1.12364 1.17517 1.21118 1.30320 1.35126 1.54076 1.55543 1.57210 1.64997 1.65955 1.69042 1.75634 22.30908 22.37972 22.41609 22.54316 22.57345 22.62725 41.42757 41.43878 41.44031 41.50075 41.50830 41.51588 41.53412 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 O O O O O O O C C C C C C H H H H H H H H -0.255194 -0.424128 -0.405208 -0.216254 -0.240824 -0.425147 -0.199059 -0.018830 -0.534737 0.161241 -0.312034 0.221920 0.171076 0.248681 0.282918 0.279924 0.233740 0.274233 0.389345 0.382335 0.386001 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O O O O O C C C C C C -0.255194 -0.034783 -0.022873 -0.216254 -0.240824 -0.039146 -0.199059 0.229851 0.028106 0.161241 0.195939 0.221920 0.171076 0.00000 6.88623023e-01 5.00346471e-01 5.95752306e-01 9.85299176e+01 -7.31930018e-02 9.26508171e+01 -4.49032012e+00 3.77390162e+00 6.89068443e+01 -4.6927 -3.3782 -0.0012 -0.0011 -0.0007 2.9792 23.8001 34.3763 43.0555 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 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 23.7936 34.3479 43.0545 47.1409 61.1994 104.9611 117.4551 157.1650 213.9449 262.4351 300.1808 307.8771 389.4375 457.0962 478.1976 498.7011 511.6566 556.1256 588.4683 598.3497 622.9876 628.3409 652.4865 683.1422 838.1151 858.9813 871.0140 910.9156 993.2922 1002.8545 1029.4156 1059.7624 1061.4034 1095.9929 1120.6051 1195.1758 1206.3536 1236.6742 1253.8903 1272.2142 1288.8507 1315.9619 1371.2487 1387.8943 1427.5083 1450.1941 1664.8395 1667.7803 1701.6938 2934.5676 2959.8578 3027.7972 3032.3717 3100.6145 3512.3136 3515.4732 3525.4200 9.5816 8.7628 9.5298 9.1822 5.3692 3.0690 6.2866 4.5871 7.3533 6.0017 8.3725 3.8757 5.9557 4.2081 2.9052 1.7957 2.4750 4.2245 4.6220 1.7037 1.5149 2.1687 1.6733 3.4499 5.8833 3.4016 4.0592 4.3120 3.0187 2.1174 3.1092 2.6368 2.3826 2.5681 4.0208 1.0914 1.2593 1.2379 1.5606 1.6773 1.8131 1.5979 1.9485 1.6612 1.0913 1.0772 8.8146 9.2656 9.1747 1.0806 1.0596 1.0990 1.0608 1.1001 1.0643 1.0640 1.0642 0.0032 0.0061 0.0104 0.0120 0.0118 0.0199 0.0511 0.0668 0.1983 0.2435 0.4445 0.2165 0.5322 0.5180 0.3914 0.2631 0.3817 0.7698 0.9430 0.3594 0.3464 0.5045 0.4197 0.9486 2.4349 1.4788 1.8144 2.1081 1.7548 1.2547 1.9413 1.7448 1.5815 1.8175 2.9749 0.9185 1.0798 1.1155 1.4456 1.5995 1.7745 1.6304 2.1587 1.8853 1.3102 1.3347 14.3945 15.1845 15.6532 5.4826 5.4691 5.9363 5.7473 6.2314 7.7354 7.7473 7.7930 0.8479 0.7422 1.0063 1.7411 0.6911 11.7155 1.8052 1.4036 2.1677 1.1050 3.8953 0.7198 7.8163 15.3841 12.3108 39.7907 79.7697 87.0383 4.6966 67.9670 127.5778 77.0635 119.1940 38.8850 4.4187 14.8293 5.1616 16.2538 56.4469 32.1034 666.4556 16.3226 192.0304 53.2865 45.2919 5.2206 4.0413 15.2963 12.7443 8.9553 34.9206 10.3174 47.8529 34.4408 37.3825 26.8705 212.8230 222.2965 221.2889 19.1268 33.7840 11.7908 3.8815 1.0154 27.6210 29.8967 30.4964 8 8 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.01 -0.08 0.05 -0.02 -0.02 -0.18 0.18 0.01 0.13 -0.09 -0.07 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