Gaussian 09 GINC-KIMIK2077 CBGUSER 000069461 EM64L-G09RevD.01 3-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 188.09329999999994 0 1 AuxInfo=1/0/N:11,10,9,8,12,7,6,14,13,4,5,2,3,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,11.1,13.1/rA:22OOO1OO1C3C3C3C3C3C3CC3C3HHHHHHHH/rB:;;;;s1;s6;s6;s7;s8;s9s10;s1;s2s3s7;s4s5s12;s8;s9;s10;s11;s12;s12;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21856.inp" -scrdir="/scratch/" chk=000069461.chk nprocshared=4 mem=3GB #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 000069461 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 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 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 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 2 3 4 4 5 6 6 7 7 8 8 9 9 10 10 11 12 12 12 6 12 13 21 13 14 22 14 7 8 9 13 10 15 11 16 11 17 18 14 19 20 1.363 1.4259 1.3606 0.9811 1.2342 1.3569 0.981 1.2219 1.395 1.3949 1.3949 1.4562 1.3949 1.0866 1.3949 1.0868 1.3947 1.0861 1.0861 1.5036 1.0948 1.0967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 6 13 14 1 1 7 6 6 9 6 6 10 7 7 11 8 8 11 9 9 10 1 1 1 14 14 19 2 2 3 4 4 5 1 2 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 12 21 22 7 8 8 9 13 13 10 15 15 11 16 16 11 17 17 10 18 18 14 19 20 19 20 20 3 7 7 5 12 12 117.0052 111.8536 111.9043 120.8798 119.1251 119.995 119.9925 120.8839 119.1236 120.0084 120.8632 119.1264 120.0011 121.7497 118.2446 119.9953 120.0056 119.9989 120.0077 120.0231 119.9688 109.7904 108.7811 110.8335 108.7257 108.0251 110.6555 122.2397 112.4047 125.3555 123.9842 110.2029 125.8129 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 12 12 6 6 6 21 21 22 22 1 1 8 8 1 1 7 7 6 6 13 13 6 6 9 9 6 6 15 15 7 7 16 16 8 8 17 17 1 1 19 19 20 20 1 1 1 1 1 2 2 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 6 6 12 12 12 13 13 14 14 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 14 14 7 8 14 19 20 3 7 5 12 9 13 9 13 10 15 10 15 11 16 11 16 2 3 2 3 11 17 11 17 10 18 10 18 9 18 9 18 4 5 4 5 4 5 -119.9376 59.9954 150.6772 -90.4581 31.4161 -0.0372 -179.9812 -0.0245 -179.9801 179.9241 -0.0116 -0.0083 -179.944 -179.92 0.5896 0.0136 -179.4768 -0.0003 179.2079 179.9365 -0.8552 149.8796 -30.0624 -30.0567 150.0014 -0.0103 -179.8462 179.4889 -0.347 0.0036 179.7875 -179.2321 0.5517 0.0017 -179.7823 179.8376 0.0536 178.6088 -1.3457 59.7101 -120.2444 -60.4219 119.6235 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 108 132 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 22 22 22 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= 5050 NPrTT= 26424 LenC2= 4647 LenP2D= 16012. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 6.48D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00053 0.00425 0.01032 0.01672 0.01937 0.02148 0.02155 0.02157 0.02158 0.02158 0.02167 0.02215 0.02242 0.02356 0.02683 0.04215 0.06373 0.06670 0.07724 0.11098 0.14516 0.15310 0.15975 0.15987 0.16018 0.16042 0.16302 0.20677 0.21994 0.22422 0.22796 0.24499 0.24527 0.25056 0.25163 0.27381 0.28989 0.31917 0.33154 0.34125 0.34410 0.35196 0.35270 0.35298 0.35408 0.38133 0.40194 0.42555 0.43152 0.43853 0.46414 0.46512 0.48581 0.51075 0.51194 0.51474 0.52789 0.58863 0.90418 0.96192 RFO step: Lambda=-4.71420172D-08. 1 2 3 0.00143172 0.00000145 0.00000000 0.00000125 0.00000012 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 2.64016 2.75146 2.68011 1.87958 2.36254 2.65853 1.88083 2.34232 2.70669 2.68159 2.68331 2.81330 2.66529 2.06606 2.66130 2.06500 2.66860 2.07041 2.06760 2.87879 2.09084 2.09883 2.04953 1.87812 1.91067 2.04306 2.14830 2.09159 2.06891 2.12950 2.08435 2.09838 2.10778 2.07703 2.12191 2.05483 2.10642 2.10385 2.08090 2.09843 2.08132 2.09819 2.10366 1.88344 1.94996 1.94574 1.90753 1.88177 1.89395 2.10402 1.93687 2.24201 2.15606 1.88151 2.24486 -3.12320 -0.00509 3.03176 -1.15404 0.96850 -0.00674 3.11094 -0.02197 3.08118 3.08762 -0.08557 -0.03128 3.07870 -3.10007 0.04369 0.01741 -3.12202 0.02349 -3.12520 -3.08733 0.04716 2.87067 -0.29723 -0.30280 2.81249 0.00523 -3.13897 -3.13849 0.00050 -0.00132 3.13399 -3.13560 -0.00029 -0.01335 3.13455 3.13088 -0.00441 2.80423 -0.37838 0.68036 -2.50226 -1.37511 1.72546 0.00001 0.00001 -0.00001 0.00002 0.00003 -0.00005 0.00001 0.00007 0.00000 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00004 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00004 -0.00003 -0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00023 -0.00008 0.00004 0.00005 0.00003 -0.00006 0.00003 0.00005 0.00009 0.00004 -0.00010 0.00002 0.00002 0.00003 0.00004 0.00003 -0.00001 0.00001 0.00000 0.00007 0.00005 0.00001 0.00016 -0.00006 -0.00002 -0.00003 0.00014 -0.00012 0.00005 -0.00012 0.00006 0.00007 -0.00011 0.00004 0.00003 -0.00004 0.00001 -0.00002 -0.00005 0.00007 -0.00003 -0.00006 0.00009 -0.00009 0.00001 0.00011 0.00001 0.00004 -0.00008 0.00004 -0.00003 -0.00002 0.00004 0.00003 -0.00006 -0.00082 -0.00101 -0.00047 -0.00051 -0.00053 0.00009 -0.00035 0.00020 0.00050 -0.00043 -0.00055 -0.00024 -0.00037 0.00034 0.00038 0.00015 0.00018 0.00015 0.00014 0.00028 0.00026 -0.00043 -0.00091 -0.00055 -0.00104 0.00005 0.00000 0.00001 -0.00004 0.00004 0.00003 0.00006 0.00005 -0.00015 -0.00014 -0.00009 -0.00008 0.00027 0.00059 0.00031 0.00063 0.00038 0.00070 -0.00001 0.00001 -0.00006 -0.00001 0.00000 -0.00012 0.00000 0.00004 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00005 -0.00001 0.00004 -0.00001 0.00003 -0.00001 0.00003 -0.00001 -0.00002 -0.00001 -0.00005 0.00006 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00006 -0.00002 -0.00002 0.00011 -0.00005 -0.00005 0.00001 0.00011 -0.00012 0.00029 0.00029 -0.00055 -0.00048 -0.00052 -0.00014 -0.00007 0.00000 -0.00029 -0.00018 -0.00040 -0.00018 -0.00040 0.00015 0.00015 0.00015 0.00015 0.00012 0.00008 0.00033 0.00029 -0.00147 -0.00138 -0.00169 -0.00161 -0.00004 0.00004 -0.00005 0.00004 -0.00002 -0.00004 0.00003 0.00000 -0.00002 0.00000 -0.00010 -0.00008 -0.00051 -0.00081 -0.00053 -0.00084 -0.00052 -0.00083 -0.00024 -0.00007 -0.00002 0.00005 0.00003 -0.00018 0.00003 0.00009 0.00007 0.00003 -0.00010 0.00001 0.00002 0.00004 0.00005 0.00004 0.00000 0.00001 0.00000 0.00008 0.00003 0.00002 0.00021 -0.00007 0.00001 -0.00005 0.00017 -0.00013 0.00008 -0.00013 0.00004 0.00007 -0.00016 0.00009 0.00001 -0.00003 0.00002 0.00000 -0.00005 0.00005 -0.00003 -0.00006 0.00010 -0.00008 0.00000 0.00011 0.00006 0.00002 -0.00010 0.00015 -0.00009 -0.00007 0.00005 0.00014 -0.00019 -0.00053 -0.00072 -0.00102 -0.00099 -0.00105 -0.00005 -0.00042 0.00020 0.00021 -0.00061 -0.00095 -0.00043 -0.00077 0.00049 0.00053 0.00029 0.00034 0.00028 0.00021 0.00061 0.00055 -0.00190 -0.00230 -0.00224 -0.00264 0.00001 0.00004 -0.00003 0.00000 0.00002 -0.00001 0.00009 0.00005 -0.00017 -0.00013 -0.00020 -0.00016 -0.00023 -0.00022 -0.00022 -0.00020 -0.00014 -0.00013 2.63991 2.75139 2.68010 1.87963 2.36257 2.65836 1.88086 2.34240 2.70676 2.68162 2.68322 2.81331 2.66530 2.06609 2.66136 2.06504 2.66860 2.07041 2.06760 2.87888 2.09087 2.09885 2.04974 1.87805 1.91068 2.04301 2.14847 2.09146 2.06899 2.12936 2.08439 2.09844 2.10762 2.07712 2.12192 2.05481 2.10644 2.10385 2.08085 2.09848 2.08128 2.09813 2.10375 1.88336 1.94996 1.94585 1.90760 1.88179 1.89385 2.10416 1.93678 2.24194 2.15611 1.88165 2.24468 -3.12372 -0.00581 3.03074 -1.15504 0.96745 -0.00679 3.11052 -0.02176 3.08139 3.08701 -0.08652 -0.03171 3.07793 -3.09958 0.04422 0.01771 -3.12168 0.02377 -3.12499 -3.08672 0.04771 2.86877 -0.29952 -0.30505 2.80985 0.00524 -3.13893 -3.13852 0.00049 -0.00130 3.13398 -3.13551 -0.00024 -0.01351 3.13441 3.13068 -0.00457 2.80400 -0.37860 0.68014 -2.50246 -1.37525 1.72533 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000015 0.007991 0.001432 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.423272e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 2 3 4 4 5 6 6 7 7 8 8 9 9 10 10 11 12 12 12 6 12 13 21 13 14 22 14 7 8 9 13 10 15 11 16 11 17 18 14 19 20 1.3971 1.456 1.4183 0.9946 1.2502 1.4068 0.9953 1.2395 1.4323 1.419 1.4199 1.4887 1.4104 1.0933 1.4083 1.0928 1.4122 1.0956 1.0941 1.5234 1.1064 1.1107 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 6 13 14 1 1 7 6 6 9 6 6 10 7 7 11 8 8 11 9 9 10 1 1 1 14 14 19 2 2 3 4 4 5 1 2 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 12 21 22 7 8 8 9 13 13 10 15 15 11 16 16 11 17 17 10 18 18 14 19 20 19 20 20 3 7 7 5 12 12 117.4295 107.6083 109.4733 117.0585 123.0886 119.8393 118.5399 122.0112 119.4244 120.2282 120.7667 119.005 121.5764 117.7333 120.689 120.5419 119.2268 120.2311 119.2508 120.2176 120.5306 107.9131 111.7246 111.4828 109.2936 107.8173 108.5154 120.5512 110.9744 128.4576 123.5333 107.8024 128.6212 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D39 D40 D41 D42 12 12 6 6 6 21 21 22 22 1 1 8 8 1 1 7 7 6 6 13 13 6 6 9 9 6 6 15 15 7 7 16 16 8 8 17 17 1 1 19 19 20 1 1 1 1 1 2 2 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 6 6 12 12 12 13 13 14 14 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 14 7 8 14 19 20 3 7 5 12 9 13 9 13 10 15 10 15 11 16 11 16 2 3 2 3 11 17 11 17 10 18 10 18 9 18 9 18 4 5 4 5 4 -178.9461 -0.2918 173.7071 -66.1216 55.491 -0.3859 178.2439 -1.2587 176.5384 176.9078 -4.9029 -1.7924 176.3968 -177.6209 2.5032 0.9976 -178.8783 1.346 -179.0609 -176.8912 2.7019 164.4771 -17.0298 -17.3492 161.1439 0.2999 -179.8496 -179.822 0.0285 -0.0755 179.5647 -179.6567 -0.0165 -0.7648 179.5962 179.3862 -0.2528 160.6706 -21.6798 38.9816 -143.3688 -78.788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.09329999999994 AuxInfo=1/0/N:11,10,9,8,12,7,6,14,13,4,5,2,3,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,11.1,13.1/rA:22OOO1OO1C3C3C3C3C3C3CC3C3HHHHHHHH/rB:;;;;s1;s6;s6;s7;s8;s9s10;s1;s2s3s7;s4s5s12;s8;s9;s10;s11;s12;s12;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.091005 0.000000 2.758670 2.272911 0.000000 3.586696 6.458920 5.252555 0.000000 2.724182 5.176289 3.455274 2.277635 0.000000 1.362962 3.586236 2.948210 4.674367 3.990337 0.000000 2.399038 2.341333 2.392433 5.560752 4.581672 1.395004 0.000000 2.377863 4.713024 4.321642 5.266330 5.038549 1.394931 2.416094 0.000000 3.667266 2.730511 3.569487 6.773185 5.960177 2.416077 1.394948 2.789679 0.000000 3.653482 4.917948 5.068920 6.533581 6.318104 2.416134 2.789937 1.394861 2.415995 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6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 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AuxInfo=1/0/N:11,10,9,8,12,7,6,14,13,4,5,2,3,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,11.1,13.1/rA:22OOO1OO1C3C3C3C3C3C3CC3C3HHHHHHHH/rB:;;;;s1;s6;s6;s7;s8;s9s10;s1;s2s3s7;s4s5s12;s8;s9;s10;s11;s12;s12;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.221293 0.000000 2.769585 2.318841 0.000000 3.603095 7.676572 5.748133 0.000000 2.810352 6.093771 4.123147 2.332841 0.000000 1.397110 3.731197 3.051816 4.782703 4.183836 0.000000 2.413310 2.395690 2.468695 6.005647 5.004439 1.432320 0.000000 2.475937 4.851043 4.452152 5.121846 5.079467 1.419035 2.467353 0.000000 3.707496 2.722909 3.682961 7.228051 6.375941 2.451774 1.419949 2.817113 0.000000 3.750780 5.003159 5.206730 6.519821 6.433982 2.453186 2.841956 1.410409 2.433323 0.000000 4.237895 4.125561 4.906313 7.459518 6.995464 2.842454 2.468564 2.451065 1.408301 1.412163 0.000000 1.456008 5.672968 4.123066 2.368625 2.492840 2.438446 3.740115 2.844420 4.889345 4.254216 5.108745 0.000000 2.859088 1.418255 1.250203 6.297370 4.843342 2.555096 1.488734 3.844575 2.511896 4.329213 3.817435 4.314814 0.000000 2.409381 6.341150 4.449914 1.406836 1.239502 3.715861 4.812297 4.342300 6.105269 5.746374 6.507198 1.523390 4.990611 0.000000 2.751150 5.845715 5.166760 4.539350 4.954930 2.190034 3.464318 1.093310 3.910231 2.163326 3.432957 2.519547 4.739350 4.021549 0.000000 4.567493 2.309609 3.905072 8.150402 7.104204 3.432077 2.157431 3.909707 1.092753 3.430935 2.179056 5.848257 2.680695 6.965431 5.002900 0.000000 4.638230 6.067530 6.284797 7.013010 7.206644 3.440411 3.937495 2.167630 3.429974 1.095611 2.180035 4.891321 5.424533 6.406810 2.475492 4.344190 0.000000 5.331756 4.742590 5.834692 8.519404 8.082989 3.936569 3.456611 3.443966 2.175178 2.181998 1.094125 6.178297 4.686038 7.591991 4.335664 2.516681 2.519613 0.000000 2.129958 6.206690 4.645275 2.467421 3.277350 2.803221 4.138263 2.900726 5.167039 4.252702 5.228185 1.106425 4.825783 2.158406 2.385003 6.162012 4.761716 6.257573 0.000000 2.130250 6.102972 4.852158 2.760603 3.053614 2.726804 4.075989 2.748673 5.051592 4.077991 5.068083 1.110655 4.847990 2.142357 2.226198 6.055910 4.571268 6.084598 1.799499 0.000000 4.741597 0.994632 2.358147 8.003985 6.246557 4.484352 3.246109 5.703437 3.703095 5.954711 5.109654 6.184468 1.963212 6.653427 6.652559 3.247875 7.029186 5.717673 6.746048 6.699961 0.000000 4.353328 8.250374 6.223772 0.995292 2.425312 5.619280 6.763744 6.059598 8.041805 7.464363 8.356775 3.249730 6.898076 1.975693 5.512105 8.920039 7.983720 9.427712 3.433832 3.621698 8.483999 0.000000 1.0441520 0.4274828 0.3086177 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= 154 154 154 154 154 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 5050 NPrTT= 26424 LenC2= 4606 LenP2D= 15769. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 6.86D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 153 153 153 153 153 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -722.664969100764 -722.502327219205 0.162641881559 -722.844227791846 -0.341900572641 -722.830102289541 0.014125502306 -722.942317645965 -0.112215356424 -722.982799606783 -0.040481960817 -722.983584291510 -0.000784684728 -722.983826002220 -0.000241710709 -722.983901478539 -0.000075476319 -722.983903022968 -0.000001544429 -722.983927705127 -0.000024682158 -722.983927764384 -0.000000059257 -722.983927869009 -0.000000104626 -722.983927919675 -0.000000050666 -722.983927929301 -0.000000009625 -722.983927929732 -0.000000000431 -722.983927929794 -0.000000000062 -722.983927929787 0.000000000008 -722.983927930 18 7.207623973323e+02 -3.435233784394e+03 1.121381314272e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016723. IVT= 93474 IEndB= 93474 NGot= 402653184 MDV= 327571330 LenX= 327571330 LenY= 327546553 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.60038212e-01 1.09707137e+00 1.19898378e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.017424039 -0.021942264 -0.015550324 -0.023596631 -0.010437154 0.026497767 0.020332367 -0.014394138 -0.016033246 0.011518609 0.025014307 0.020383285 0.008621265 -0.029731964 -0.015324181 -0.005078309 0.015049619 -0.000468550 -0.005475284 -0.011324491 0.003518782 -0.003749845 0.013964202 0.000635622 -0.016472777 0.004178541 0.002823644 -0.001703048 0.009928612 -0.000313660 -0.012635210 -0.000550281 0.002730637 0.000541998 0.010711697 0.003080576 0.009677068 0.006162101 -0.011213976 -0.016347243 -0.000206522 -0.008387319 0.005419652 0.002897946 -0.001783524 0.002158500 -0.006551233 0.001408598 -0.002068664 0.006139187 -0.000238340 -0.005891627 0.000630888 0.001325488 0.004552454 0.010402638 0.003404653 -0.001260721 0.005397955 0.007089635 0.005196660 -0.008929509 -0.002904941 0.008836746 -0.006410136 -0.000680626 0.029731964 0.011134864 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -723.004839952317 -723.004897176318 -0.000057224001 -723.004897326111 -0.000000149793 -723.004885022241 0.000012303870 -723.004883651747 0.000001370495 -723.004885266833 -0.000001615087 -723.004885274400 -0.000000007566 -723.004885298295 -0.000000023895 -723.004885298554 -0.000000000259 -723.004885298621 -0.000000000067 -723.004885298631 -0.000000000010 -723.004885299 11 7.197786166262e+02 -3.383288340894e+03 1.095922320777e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016723. IVT= 93474 IEndB= 93474 NGot= 402653184 MDV= 327571330 LenX= 327571330 LenY= 327546553 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.825317 -18.814136 -18.799972 -18.783406 -18.756987 -10.055155 -10.032417 -9.992056 -9.989900 -9.936981 -9.929696 -9.925860 -9.923566 -9.917426 -1.032777 -1.006317 -0.996018 -0.953984 -0.925023 -0.797145 -0.727077 -0.709566 -0.678335 -0.607073 -0.592050 -0.553148 -0.536623 -0.501721 -0.470052 -0.468379 -0.454341 -0.435616 -0.420424 -0.415931 -0.402041 -0.400066 -0.394744 -0.382413 -0.356652 -0.352176 -0.346037 -0.337642 -0.324581 -0.304129 -0.297596 -0.290730 -0.265878 -0.247888 -0.246184 -0.220550 -0.215046 -0.088599 -0.065519 -0.045518 -0.003462 0.015756 0.044744 0.050968 0.077580 0.089572 0.098827 0.120529 0.126384 0.132795 0.139700 0.157542 0.160621 0.170187 0.186671 0.200986 0.212349 0.223440 0.238611 0.250101 0.253269 0.268426 0.272165 0.286094 0.291518 0.297847 0.301496 0.337460 0.341094 0.350915 0.355123 0.358214 0.367374 0.382372 0.396132 0.398134 0.408739 0.417644 0.426348 0.431218 0.442798 0.467719 0.481148 0.495573 0.517013 0.520670 0.575603 0.591535 0.592511 0.605606 0.618092 0.629940 0.642895 0.647995 0.653037 0.688160 0.708611 0.743134 0.756123 0.762103 0.773073 0.794910 0.821733 0.837310 0.870510 0.875421 0.889656 0.910779 0.935902 0.958011 0.986755 0.991454 1.018665 1.038803 1.089210 1.104718 1.126526 1.164611 1.169201 1.218699 1.300322 1.307975 1.460333 1.551045 1.583994 1.651085 1.719514 1.797426 22.246299 22.376874 22.480774 22.546685 22.558062 22.569216 22.649779 22.675238 22.759594 41.431201 41.461979 41.500612 41.542250 41.555958 29.116364 29.115315 29.116471 29.116928 29.116837 15.957026 15.956989 15.956144 15.956985 15.953621 15.955715 15.954353 15.954507 15.955498 2.503487 2.490732 2.557161 2.866038 2.858738 1.559828 1.676327 1.662488 1.753774 1.770411 1.729065 1.719779 1.714136 1.469892 1.497840 1.550333 1.511364 1.535041 2.346042 1.524951 1.515034 2.021184 1.694829 1.698490 2.038307 1.810309 1.403101 1.919951 1.832322 2.180246 1.523562 2.410468 2.400106 2.421359 1.308842 2.521061 1.709957 1.792002 2.324218 1.594110 1.968722 1.919344 1.694911 1.754206 1.360515 1.674818 1.901982 1.496667 1.447910 2.339808 1.972148 1.871455 2.035271 2.111099 1.424061 1.678268 1.403803 1.553779 1.217643 1.867778 1.348379 1.303714 1.562149 1.268102 1.677980 1.733090 1.683704 1.865084 1.935362 1.532319 1.774831 1.974762 1.751071 1.513548 1.491355 1.973088 2.018126 2.104492 2.223650 1.788364 2.015341 1.872724 3.037477 2.909742 2.174156 2.014448 2.599529 2.709865 2.282663 2.527919 2.815056 2.262090 2.549041 2.076774 2.583107 2.415492 2.804207 2.671222 2.903145 2.524231 2.585278 2.644559 2.651733 3.028103 2.970436 2.874803 2.821922 2.898807 2.920664 2.898615 2.889911 2.913700 2.895420 2.828223 2.585300 2.907449 2.976847 2.599648 2.993268 2.771020 2.769812 2.873101 2.927925 4.841450 4.823265 5.124267 5.221497 5.400684 57.410693 57.408328 57.403780 57.383997 57.403608 57.402594 57.395251 57.397905 57.381971 105.855202 105.854077 105.843985 105.841911 105.841963 7.197786166262D+02 PT2141S Sat Jun 3 12:11:22 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 22 O O O O O C C C C C C C C C H H H H H H H H -0.234259 -0.422552 -0.195571 -0.404486 -0.174541 0.256483 0.138570 -0.353050 -0.305900 -0.219716 -0.239828 -0.344392 0.080281 0.161010 0.243362 0.272200 0.237995 0.240066 0.246130 0.241878 0.384796 0.391523 0.00000 -10.05516 -10.03242 -9.99206 -9.98990 -9.93698 -9.92970 -9.92586 -9.92357 -9.91743 -1.03278 -1.00632 -0.99602 -0.95398 -0.92502 -0.79714 -0.72708 -0.70957 -0.67834 -0.60707 -0.59205 -0.55315 -0.53662 -0.50172 -0.47005 -0.46838 -0.45434 -0.43562 -0.42042 -0.41593 -0.40204 -0.40007 -0.39474 -0.38241 -0.35665 -0.35218 -0.34604 -0.33764 -0.32458 -0.30413 -0.29760 -0.29073 -0.26588 -0.24789 -0.24618 -0.22055 -0.21505 -0.08860 -0.06552 -0.04552 -0.00346 0.01576 0.04474 0.05097 0.07758 0.08957 0.09883 0.12053 0.12638 0.13279 0.13970 0.15754 0.16062 0.17019 0.18667 0.20099 0.21235 0.22344 0.23861 0.25010 0.25327 0.26843 0.27217 0.28609 0.29152 0.29785 0.30150 0.33746 0.34109 0.35092 0.35512 0.35821 0.36737 0.38237 0.39613 0.39813 0.40874 0.41764 0.42635 0.43122 0.44280 0.46772 0.48115 0.49557 0.51701 0.52067 0.57560 0.59153 0.59251 0.60561 0.61809 0.62994 0.64289 0.64800 0.65304 0.68816 0.70861 0.74313 0.75612 0.76210 0.77307 0.79491 0.82173 0.83731 0.87051 0.87542 0.88966 0.91078 0.93590 0.95801 0.98675 0.99145 1.01867 1.03880 1.08921 1.10472 1.12653 1.16461 1.16920 1.21870 1.30032 1.30798 1.46033 1.55105 1.58399 1.65109 1.71951 1.79743 22.24630 22.37687 22.48077 22.54669 22.55806 22.56922 22.64978 22.67524 22.75959 41.43120 41.46198 41.50061 41.54225 41.55596 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.82532 -18.81414 -18.79997 -18.78341 -18.75699 -10.05516 -10.03242 -9.99206 -9.98990 -9.93698 -9.92970 -9.92586 -9.92357 -9.91743 -1.03278 -1.00632 -0.99602 -0.95398 -0.92502 -0.79714 -0.72708 -0.70957 -0.67834 -0.60707 -0.59205 -0.55315 -0.53662 -0.50172 -0.47005 -0.46838 -0.45434 -0.43562 -0.42042 -0.41593 -0.40204 -0.40007 -0.39474 -0.38241 -0.35665 -0.35218 -0.34604 -0.33764 -0.32458 -0.30413 -0.29760 -0.29073 -0.26588 -0.24789 -0.24618 -0.22055 -0.21505 -0.08860 -0.06552 -0.04552 -0.00346 0.01576 0.04474 0.05097 0.07758 0.08957 0.09883 0.12053 0.12638 0.13279 0.13970 0.15754 0.16062 0.17019 0.18667 0.20099 0.21235 0.22344 0.23861 0.25010 0.25327 0.26843 0.27217 0.28609 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6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13234 0.85929 0.94960 0.90707 0.97043 1.15152 1.30642 0.16866 0.31760 0.45209 1.13237 0.85939 0.95216 0.89550 1.17472 1.00509 1.26159 0.41761 0.23957 0.51387 1.13256 0.85911 0.97981 0.85758 1.08122 1.27014 1.01613 0.25608 0.40058 0.35703 1.13238 0.85938 0.95413 0.89014 1.00092 1.18784 1.25373 0.21853 0.42744 0.50324 1.13258 0.85910 0.98462 0.84820 1.29315 1.05988 1.01235 0.41738 0.22740 0.34145 1.17446 0.81385 0.77571 0.33286 0.77084 0.95269 0.80210 -0.05629 -0.01260 0.18730 1.17428 0.81395 0.74877 0.46843 0.91902 0.87658 0.83181 -0.14489 -0.05275 0.24307 1.17430 0.81415 0.74783 0.51996 0.93223 0.90664 0.80480 0.05499 0.09924 0.28739 1.17442 0.81399 0.75796 0.56161 0.92210 0.95185 0.72570 0.08926 0.07221 0.22071 1.17444 0.81409 0.75772 0.54166 0.91389 0.94623 0.73482 -0.00408 0.11802 0.23181 1.17437 0.81417 0.75198 0.52830 0.93879 0.90844 0.77222 0.13894 -0.03378 0.24884 1.17432 0.81416 0.74663 0.63625 0.79948 0.83593 0.98631 0.06339 0.10290 0.17997 1.17463 0.81386 0.80357 0.25097 0.80841 0.88950 0.74223 0.10153 0.14131 0.16703 1.17466 0.81393 0.80872 0.23523 0.87192 0.82185 0.73276 0.13066 0.08451 0.16035 0.51661 0.23442 0.51082 0.20697 0.51525 0.25257 0.51476 0.24845 0.50648 0.23840 0.50594 0.25120 0.47325 0.14554 0.47110 0.13888 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O O O C C C C C C C C C H H H H H H H H -0.215017 -0.451864 -0.210241 -0.427727 -0.176115 0.259070 0.121726 -0.341533 -0.289812 -0.228596 -0.242280 -0.339349 0.106958 0.165409 0.248974 0.282213 0.232183 0.236795 0.255116 0.242854 0.381212 0.390021 0.00000 -3.31253527e-01 1.55822277e+00 1.80789766e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8420 3.9606 0.0460 4.0494 -65.2406 -72.1491 -83.1933 8.7514 0.0291 1.6227 8.2871 1.3786 -9.6657 8.7514 0.0291 1.6227 61.8247 -24.5560 -35.8139 -36.9997 32.8479 -15.3711 7.7403 0.4223 -5.4863 4.3290 -2089.3352 -1013.7421 -124.5504 -68.6258 -31.4856 -89.2307 -22.7112 -21.7051 -10.1859 -687.4646 -520.0782 -243.0244 37.8466 -1.1501 -35.7880 0 -723.0048853 7.242E-9 2.51E-5 6.1612352,1.0249478,-7.186183,6.5064346,0.0216596,1.2064201 C01 [X(C9H8O5)] -0.3312535 1.5582228 0.018079 @ -0.000002452 -0.000022008 0.000020675 -0.000018614 0.000048231 0.000025728 0.000023873 0.000006345 -0.000028364 -0.000045818 -0.000041121 0.000018821 0.000003736 -0.000071408 0.000037702 0.000048258 -0.000008483 0.000005493 -0.000030105 0.000009888 0.000004810 -0.000050895 0.000027678 -0.000000008 0.000004695 0.000010581 -0.000019842 0.000011410 0.000005679 0.000000473 -0.000004357 0.000014119 -0.000010402 -0.000006012 -0.000025253 -0.000002165 -0.000019502 -0.000039709 0.000006919 0.000041059 0.000093816 -0.000049525 0.000020020 -0.000006858 -0.000004100 -0.000002289 -0.000008879 0.000004281 0.000006797 0.000008468 -0.000009324 -0.000002447 0.000002666 -0.000004943 0.000007841 0.000009531 -0.000000269 -0.000001561 0.000011832 0.000001957 0.000001725 -0.000008320 -0.000006505 0.000014640 -0.000016796 0.000008585 188.09329999999994 AuxInfo=1/0/N:11,10,9,8,12,7,6,14,13,4,5,2,3,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,11.1,13.1/rA:22OOO1OO1C3C3C3C3C3C3CC3C3HHHHHHHH/rB:;;;;s1;s6;s6;s7;s8;s9s10;s1;s2s3s7;s4s5s12;s8;s9;s10;s11;s12;s12;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000069461 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H8O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 188.09329999999994 0 1 AuxInfo=1/0/N:11,10,9,8,12,7,6,14,13,4,5,2,3,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,11.1,13.1/rA:22OOO1OO1C3C3C3C3C3C3CC3C3HHHHHHHH/rB:;;;;s1;s6;s6;s7;s8;s9s10;s1;s2s3s7;s4s5s12;s8;s9;s10;s11;s12;s12;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22646.inp" -scrdir="/scratch/" chk=000069461-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000069461 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 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 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 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 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| 0.000093 0.000032 0.025314 0.006337 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.278815e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 844.5825244537 156 368 156 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 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.09329999999994 AuxInfo=1/0/N:11,10,9,8,12,7,6,14,13,4,5,2,3,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,11.1,13.1/rA:22OOO1OO1C3C3C3C3C3C3CC3C3HHHHHHHH/rB:;;;;s1;s6;s6;s7;s8;s9s10;s1;s2s3s7;s4s5s12;s8;s9;s10;s11;s12;s12;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.221292 0.000000 2.769585 2.318840 0.000000 3.603096 7.676571 5.748133 0.000000 2.810352 6.093771 4.123147 2.332842 0.000000 1.397110 3.731196 3.051816 4.782702 4.183836 0.000000 2.413309 2.395690 2.468695 6.005648 5.004439 1.432320 0.000000 2.475937 4.851042 4.452152 5.121846 5.079467 1.419035 2.467352 0.000000 3.707495 2.722909 3.682961 7.228051 6.375941 2.451774 1.419949 2.817113 0.000000 3.750779 5.003159 5.206730 6.519821 6.433982 2.453186 2.841955 1.410409 2.433323 0.000000 4.237894 4.125560 4.906313 7.459518 6.995464 2.842454 2.468563 2.451065 1.408301 1.412164 0.000000 1.456009 5.672968 4.123067 2.368625 2.492840 2.438446 3.740115 2.844420 4.889346 4.254216 5.108745 0.000000 2.859088 1.418254 1.250203 6.297370 4.843342 2.555096 1.488735 3.844575 2.511897 4.329214 3.817435 4.314815 0.000000 2.409382 6.341150 4.449915 1.406836 1.239502 3.715861 4.812298 4.342300 6.105270 5.746375 6.507198 1.523391 4.990612 0.000000 2.751150 5.845715 5.166760 4.539349 4.954930 2.190034 3.464318 1.093310 3.910231 2.163327 3.432957 2.519546 4.739350 4.021549 0.000000 4.567492 2.309609 3.905072 8.150402 7.104203 3.432077 2.157430 3.909706 1.092752 3.430934 2.179056 5.848258 2.680695 6.965431 5.002899 0.000000 4.638230 6.067530 6.284797 7.013010 7.206644 3.440411 3.937495 2.167630 3.429974 1.095612 2.180035 4.891321 5.424533 6.406810 2.475492 4.344190 0.000000 5.331755 4.742589 5.834691 8.519403 8.082989 3.936568 3.456610 3.443965 2.175178 2.181997 1.094124 6.178297 4.686038 7.591991 4.335663 2.516680 2.519614 0.000000 2.129958 6.206689 4.645275 2.467421 3.277349 2.803221 4.138263 2.900726 5.167039 4.252702 5.228186 1.106424 4.825783 2.158406 2.385003 6.162012 4.761716 6.257573 0.000000 2.130251 6.102972 4.852158 2.760602 3.053614 2.726804 4.075989 2.748673 5.051593 4.077991 5.068083 1.110655 4.847990 2.142358 2.226198 6.055910 4.571268 6.084597 1.799500 0.000000 4.741597 0.994633 2.358147 8.003985 6.246557 4.484352 3.246110 5.703437 3.703095 5.954711 5.109653 6.184469 1.963212 6.653427 6.652558 3.247875 7.029186 5.717672 6.746047 6.699961 0.000000 4.353329 8.250373 6.223772 0.995293 2.425313 5.619280 6.763745 6.059598 8.041805 7.464364 8.356775 3.249729 6.898076 1.975693 5.512104 8.920038 7.983720 9.427711 3.433832 3.621698 8.483999 0.000000 C9H8O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.09329999999994 AuxInfo=1/0/N:11,10,9,8,12,7,6,14,13,4,5,2,3,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,11.1,13.1/rA:22OOO1OO1C3C3C3C3C3C3CC3C3HHHHHHHH/rB:;;;;s1;s6;s6;s7;s8;s9s10;s1;s2s3s7;s4s5s12;s8;s9;s10;s11;s12;s12;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.0441520 0.4274828 0.3086177 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= 5050 NPrTT= 26424 LenC2= 4606 LenP2D= 15769. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 6.86D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 153 153 153 153 153 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -722.693520037065 -722.522553090928 0.170966946137 -722.862437575494 -0.339884484566 -722.801096787004 0.061340788490 -722.976100485256 -0.175003698252 -723.003100094734 -0.026999609479 -723.004559123064 -0.001459028329 -723.004780746715 -0.000221623651 -723.004880683884 -0.000099937169 -723.004883449328 -0.000002765444 -723.004888182630 -0.000004733302 -723.004888064996 0.000000117634 -723.004888391681 -0.000000326684 -723.004888403761 -0.000000012081 -723.004888423438 -0.000000019677 -723.004888424988 -0.000000001549 -723.004888424980 0.000000000007 -723.004888424988 -0.000000000008 -723.004888424986 0.000000000002 -723.004888425 19 7.197786418133e+02 -3.383288521363e+03 1.095922466671e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016979. IVT= 93730 IEndB= 93730 NGot= 402653184 MDV= 327571074 LenX= 327571074 LenY= 327546297 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= 12246 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652804 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76929944. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.76D-15 1.45D-09 XBig12= 3.15D+02 8.80D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.76D-15 1.45D-09 XBig12= 1.37D+02 3.54D+00. 66 vectors produced by pass 2 Test12= 7.76D-15 1.45D-09 XBig12= 6.07D-01 7.48D-02. 66 vectors produced by pass 3 Test12= 7.76D-15 1.45D-09 XBig12= 4.97D-04 2.16D-03. 55 vectors produced by pass 4 Test12= 7.76D-15 1.45D-09 XBig12= 9.36D-08 3.33D-05. 14 vectors produced by pass 5 Test12= 7.76D-15 1.45D-09 XBig12= 1.10D-11 3.85D-07. 2 vectors produced by pass 6 Test12= 7.76D-15 1.45D-09 XBig12= 1.41D-15 4.22D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 335 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 150.085 -4.507 138.908 6.185 1.314 53.043 275.422 -14.100 288.047 22.505 5.459 85.314 (Enter /mnt/data/applications/G09/g09/l716.exe) PT830S Sat Jun 3 12:15:48 2017 -18.82531 -18.81414 -18.79998 -18.78340 -18.75699 -10.05515 -10.03242 -9.99205 -9.98990 -9.93697 -9.92969 -9.92586 -9.92356 -9.91742 -1.03277 -1.00632 -0.99602 -0.95398 -0.92503 -0.79714 -0.72707 -0.70956 -0.67833 -0.60707 -0.59205 -0.55315 -0.53662 -0.50172 -0.47005 -0.46838 -0.45434 -0.43561 -0.42042 -0.41593 -0.40204 -0.40007 -0.39474 -0.38241 -0.35665 -0.35217 -0.34603 -0.33764 -0.32458 -0.30413 -0.29759 -0.29073 -0.26588 -0.24789 -0.24619 -0.22055 -0.21505 -0.08860 -0.06552 -0.04552 -0.00346 0.01576 0.04475 0.05097 0.07758 0.08958 0.09883 0.12053 0.12639 0.13280 0.13970 0.15754 0.16062 0.17019 0.18668 0.20100 0.21235 0.22344 0.23860 0.25011 0.25331 0.26844 0.27218 0.28613 0.29151 0.29785 0.30150 0.33745 0.34109 0.35093 0.35512 0.35822 0.36738 0.38236 0.39614 0.39821 0.40875 0.41764 0.42637 0.43119 0.44280 0.46770 0.48115 0.49557 0.51700 0.52065 0.57560 0.59153 0.59249 0.60560 0.61809 0.62993 0.64289 0.64795 0.65303 0.68816 0.70861 0.74312 0.75612 0.76209 0.77308 0.79491 0.82174 0.83731 0.87051 0.87543 0.88965 0.91077 0.93593 0.95802 0.98675 0.99150 1.01866 1.03878 1.08921 1.10472 1.12651 1.16461 1.16921 1.21871 1.30033 1.30795 1.46032 1.55103 1.58396 1.65107 1.71950 1.79741 22.24630 22.37688 22.48078 22.54669 22.55806 22.56922 22.64978 22.67524 22.75960 41.43120 41.46198 41.50061 41.54224 41.55595 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O O O C C C C C C C C C H H H H H H H H -0.215010 -0.451875 -0.210270 -0.427729 -0.176130 0.259050 0.121826 -0.341563 -0.289876 -0.228648 -0.242232 -0.339304 0.106950 0.165418 0.248970 0.282268 0.232199 0.236773 0.255098 0.242855 0.381216 0.390014 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 C C C C C C C C C -0.215010 -0.070659 -0.210270 -0.037716 -0.176130 0.259050 0.121826 -0.092593 -0.007608 0.003551 -0.005458 0.158648 0.106950 0.165418 0.00000 1.20634592e-03 -1.59308465e+00 4.49482017e-03 1.50084664e+02 -4.50696975e+00 1.38908358e+02 6.18498485e+00 1.31434605e+00 5.30425679e+01 -6.8659 0.0003 0.0008 0.0009 1.2261 7.4803 22.1645 29.8265 53.9751 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 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