Gaussian 09 GINC-KIMIK2073 CBGUSER 000258723 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 188.09329999999994 0 1 AuxInfo=1/0/N:11,10,8,14,9,7,6,13,12,5,2,4,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1,12.1,14.1/rA:20OOO1O1O1C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s6;s6;s8;s7;s9s10;s1s3s6;s2s4s7;s5s9;s8;s10;s11;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7913.inp" -scrdir="/scratch/" chk=000258723.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000258723 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 16 16 12 12 12 12 12 12 12 12 12 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 2 2 3 4 5 6 6 6 7 7 8 8 9 9 10 10 11 14 12 19 13 20 12 13 14 7 8 12 10 13 9 15 11 14 11 16 17 18 1.3732 0.9988 1.3732 0.9985 1.207 1.2059 1.2099 1.4054 1.4023 1.4879 1.3994 1.4958 1.4003 1.0953 1.4016 1.498 1.3982 1.0936 1.0969 1.1018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 13 7 7 8 6 6 10 6 6 9 8 8 11 7 7 11 9 9 10 1 1 3 2 2 4 5 5 9 1 2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 19 20 8 12 12 10 13 13 9 15 15 11 14 14 11 16 16 10 17 17 3 6 6 4 7 7 9 18 18 112.535 112.3644 119.7401 123.2457 117.0137 120.2358 121.2623 118.467 119.9243 119.3574 120.7176 120.1163 120.2759 119.6078 119.8467 119.9312 120.2201 120.1188 119.2237 120.6574 120.5224 110.8455 128.5808 120.781 109.6941 129.4518 121.9642 122.2823 115.7534 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 20 20 8 8 12 12 7 7 12 12 7 7 8 8 6 6 13 13 6 6 10 10 6 6 15 15 8 8 14 14 8 8 11 11 7 7 16 16 1 1 2 2 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 13 13 7 7 7 7 8 8 8 8 12 12 12 12 10 10 10 10 13 13 13 13 9 9 9 9 11 11 11 11 14 14 14 14 11 11 11 11 3 6 4 7 10 13 10 13 9 15 9 15 1 3 1 3 11 16 11 16 2 4 2 4 11 14 11 14 10 17 10 17 5 18 5 18 9 17 9 17 -4.9459 177.4429 3.7123 -179.113 -1.5944 176.2233 178.6792 -3.5031 1.0791 -178.6246 -179.1778 1.1186 -38.6687 143.9638 141.598 -35.7695 0.9648 -178.5269 -176.9132 3.5951 127.3182 -55.8256 -54.8265 122.0297 0.0577 -179.9562 179.7573 -0.2566 -0.6918 179.3831 179.322 -0.6031 -178.9817 1.0498 1.0045 -178.964 0.1797 -179.8963 179.6699 -0.4061 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 99 120 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 24622 LenC2= 4290 LenP2D= 15049. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 5.45D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00155 0.00789 0.00793 0.01682 0.01730 0.01778 0.02024 0.02057 0.02062 0.02087 0.02090 0.02105 0.02123 0.03357 0.05842 0.06181 0.07290 0.14495 0.15712 0.15938 0.16008 0.16031 0.16140 0.22012 0.22218 0.22546 0.23360 0.24157 0.24580 0.24893 0.24998 0.25245 0.25763 0.31559 0.32130 0.33121 0.34013 0.34078 0.34208 0.34445 0.34967 0.41633 0.42832 0.45093 0.45468 0.46267 0.46536 0.47327 0.47926 0.48583 0.51627 0.81224 0.98587 1.01191 RFO step: Lambda=-1.90208133D-07. 1 2 0.00079729 0.00000052 0.00000097 0.00000087 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 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 2.63367 1.88031 2.64807 1.88059 2.36450 2.36282 2.37703 2.69372 2.66942 2.83554 2.68423 2.82946 2.67458 2.07200 2.68225 2.81538 2.65530 2.06553 2.06940 2.11419 1.91399 1.90287 2.08237 2.16738 2.03293 2.08783 2.11366 2.07585 2.10816 2.07309 2.10190 2.08948 2.08563 2.10805 2.10605 2.06877 2.10824 2.09118 2.07119 2.12070 2.14756 1.95455 2.17722 2.13442 1.94784 2.19954 2.16635 2.11137 2.00547 -0.13996 3.09187 0.00659 3.09482 -0.05405 2.97026 3.05235 -0.20652 0.03929 -3.11111 -3.06978 0.06300 -0.76029 2.47336 2.34702 -0.70252 0.02786 -3.13062 -2.99900 0.12571 2.71048 -0.48689 -0.54761 2.53821 0.00220 3.13662 -3.13043 0.00398 -0.02897 3.12852 3.11990 -0.00580 -3.13318 0.00866 0.00115 -3.14019 0.01383 3.13907 -3.11049 0.01475 0.00007 0.00001 -0.00014 0.00000 -0.00014 0.00004 0.00012 0.00000 -0.00005 -0.00008 0.00002 -0.00004 0.00003 0.00000 -0.00002 -0.00006 -0.00002 0.00000 0.00000 -0.00007 -0.00003 0.00001 0.00000 -0.00004 0.00004 0.00000 0.00007 -0.00006 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00004 -0.00001 0.00006 -0.00004 0.00004 0.00000 -0.00003 -0.00002 0.00005 0.00002 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00018 0.00006 -0.00013 0.00007 0.00003 0.00010 0.00023 -0.00007 -0.00005 -0.00019 -0.00001 -0.00008 0.00002 -0.00001 0.00002 -0.00029 -0.00005 0.00001 0.00000 -0.00007 -0.00023 -0.00015 -0.00001 -0.00013 0.00014 0.00000 0.00032 -0.00036 0.00004 0.00001 -0.00005 -0.00004 -0.00009 0.00014 0.00002 0.00006 -0.00008 -0.00001 -0.00006 0.00007 -0.00024 0.00018 0.00011 -0.00013 0.00011 -0.00001 -0.00005 -0.00022 0.00026 0.00024 -0.00047 0.00016 -0.00036 0.00012 -0.00020 0.00022 -0.00011 -0.00008 -0.00015 -0.00016 -0.00024 0.00166 0.00095 0.00175 0.00104 -0.00003 0.00003 0.00024 0.00031 -0.00148 -0.00204 -0.00179 -0.00234 -0.00006 -0.00014 0.00002 -0.00007 0.00015 0.00014 0.00024 0.00022 -0.00015 -0.00007 -0.00023 -0.00015 -0.00011 -0.00009 -0.00017 -0.00016 0.00009 -0.00003 -0.00019 -0.00005 -0.00016 0.00000 0.00001 0.00004 -0.00008 -0.00013 0.00006 -0.00004 0.00006 0.00002 -0.00003 -0.00001 0.00000 -0.00002 0.00001 -0.00014 -0.00010 0.00017 0.00002 -0.00019 0.00017 -0.00002 0.00007 0.00001 0.00001 0.00004 -0.00005 -0.00002 0.00008 -0.00006 -0.00003 0.00003 0.00000 0.00003 -0.00004 0.00000 0.00004 -0.00023 0.00019 -0.00002 0.00010 -0.00007 -0.00011 -0.00001 0.00012 0.00009 0.00003 0.00011 0.00021 -0.00027 0.00037 -0.00051 0.00013 -0.00018 -0.00010 0.00006 0.00013 -0.00073 -0.00078 -0.00097 -0.00102 0.00044 0.00036 -0.00019 -0.00027 -0.00007 0.00003 0.00056 0.00067 0.00045 0.00033 0.00037 0.00025 -0.00028 -0.00027 -0.00015 -0.00015 0.00022 0.00013 0.00010 0.00001 -0.00017 -0.00017 -0.00008 -0.00009 0.00027 0.00003 -0.00032 0.00003 -0.00013 0.00011 0.00024 -0.00004 -0.00012 -0.00032 0.00005 -0.00012 0.00008 0.00001 -0.00001 -0.00030 -0.00005 -0.00001 0.00001 -0.00021 -0.00033 0.00002 0.00001 -0.00032 0.00031 -0.00001 0.00039 -0.00035 0.00004 0.00006 -0.00010 -0.00006 -0.00002 0.00008 -0.00001 0.00009 -0.00008 0.00003 -0.00010 0.00008 -0.00020 -0.00004 0.00031 -0.00015 0.00021 -0.00008 -0.00016 -0.00023 0.00038 0.00033 -0.00044 0.00028 -0.00015 -0.00014 0.00017 -0.00029 0.00002 -0.00025 -0.00025 -0.00010 -0.00010 0.00093 0.00017 0.00078 0.00002 0.00041 0.00039 0.00005 0.00004 -0.00156 -0.00200 -0.00123 -0.00167 0.00039 0.00019 0.00039 0.00019 -0.00013 -0.00014 0.00008 0.00007 0.00007 0.00006 -0.00014 -0.00014 -0.00027 -0.00026 -0.00026 -0.00025 2.63393 1.88035 2.64775 1.88061 2.36437 2.36293 2.37726 2.69368 2.66929 2.83522 2.68428 2.82934 2.67466 2.07201 2.68224 2.81508 2.65525 2.06552 2.06941 2.11398 1.91366 1.90288 2.08238 2.16706 2.03324 2.08781 2.11405 2.07550 2.10820 2.07315 2.10180 2.08942 2.08561 2.10813 2.10605 2.06885 2.10816 2.09121 2.07109 2.12077 2.14736 1.95451 2.17752 2.13427 1.94805 2.19946 2.16619 2.11114 2.00585 -0.13962 3.09143 0.00687 3.09467 -0.05419 2.97044 3.05206 -0.20650 0.03903 -3.11137 -3.06988 0.06290 -0.75935 2.47353 2.34780 -0.70250 0.02827 -3.13023 -2.99894 0.12575 2.70892 -0.48890 -0.54883 2.53653 0.00259 3.13681 -3.13004 0.00417 -0.02909 3.12839 3.11998 -0.00573 -3.13311 0.00873 0.00102 -3.14033 0.01356 3.13880 -3.11075 0.01450 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000142 0.000035 0.003307 0.000797 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.143610e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 2 2 3 4 5 6 6 6 7 7 8 8 9 9 10 10 11 14 12 19 13 20 12 13 14 7 8 12 10 13 9 15 11 14 11 16 17 18 1.3937 0.995 1.4013 0.9952 1.2512 1.2503 1.2579 1.4255 1.4126 1.5005 1.4204 1.4973 1.4153 1.0965 1.4194 1.4898 1.4051 1.093 1.0951 1.1188 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 12 13 7 7 8 6 6 10 6 6 9 8 8 11 7 7 11 9 9 10 1 1 3 2 2 4 5 5 9 1 2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 19 20 8 12 12 10 13 13 9 15 15 11 14 14 11 16 16 10 17 17 3 6 6 4 7 7 9 18 18 109.6634 109.0262 119.3111 124.1819 116.4784 119.6237 121.1037 118.9373 120.7888 118.7793 120.43 119.7182 119.4979 120.7826 120.668 118.5316 120.7932 119.8158 118.6706 121.5072 123.0462 111.9877 124.7452 122.2932 111.6029 126.0246 124.1227 120.9724 114.905 -DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 19 19 20 20 8 8 12 12 7 7 12 12 7 7 8 8 6 6 13 13 6 6 10 10 6 6 15 15 8 8 14 14 8 8 11 11 7 7 16 1 1 2 2 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 12 12 13 13 7 7 7 7 8 8 8 8 12 12 12 12 10 10 10 10 13 13 13 13 9 9 9 9 11 11 11 11 14 14 14 14 11 11 11 3 6 4 7 10 13 10 13 9 15 9 15 1 3 1 3 11 16 11 16 2 4 2 4 11 14 11 14 10 17 10 17 5 18 5 18 9 17 9 -8.0191 177.1509 0.3777 177.32 -3.0966 170.1836 174.8869 -11.8329 2.2511 -178.2538 -175.8853 3.6098 -43.5614 141.713 134.4743 -40.2514 1.5963 -179.3713 -171.8298 7.2027 155.2992 -27.8969 -31.3755 145.4285 0.1262 179.7149 -179.3607 0.2281 -1.6597 179.2511 178.7569 -0.3322 -179.5183 0.4964 0.066 -179.9194 0.7927 179.8553 -178.2178 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 188.09329999999994 AuxInfo=1/0/N:11,10,8,14,9,7,6,13,12,5,2,4,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1,12.1,14.1/rA:20OOO1O1O1C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s6;s6;s8;s7;s9s10;s1s3s6;s2s4s7;s5s9;s8;s10;s11;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.453152 0.000000 2.241933 5.182874 0.000000 2.926604 2.243765 4.074134 0.000000 7.037763 6.983431 6.508491 7.370514 0.000000 2.356637 3.496081 2.431166 3.162583 4.795255 0.000000 2.866898 2.346813 3.623781 2.446209 5.037349 1.405363 0.000000 3.542688 4.662061 2.969541 4.490980 3.617923 1.402251 2.428276 0.000000 4.702521 4.945694 4.349091 5.129380 2.372111 2.426137 2.798044 1.400280 0.000000 4.217087 2.871660 4.821954 3.489293 4.234200 2.431905 1.399430 2.805886 2.426202 0.000000 4.970998 4.207776 5.111572 4.725034 2.837583 2.803072 2.420986 2.427932 1.401614 1.398247 0.000000 1.373237 4.021878 1.207008 3.214638 6.074643 1.487886 2.545893 2.464833 3.762505 3.818184 4.289569 0.000000 2.742911 1.373171 4.080063 1.205858 6.500610 2.528726 1.495833 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36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 1.13230 0.85945 0.94854 0.88357 1.04908 1.21354 1.20507 0.25946 0.43586 0.44189 1.13232 0.85943 0.95164 0.87900 1.11819 1.15285 1.19255 0.34093 0.37552 0.40856 1.13246 0.85921 0.97418 0.84189 1.24152 1.07691 1.08955 0.42521 0.20901 0.34771 1.13246 0.85919 0.97508 0.84202 1.15017 1.14739 1.10945 0.27453 0.38831 0.31388 1.13248 0.85918 0.97843 0.84120 1.21284 1.24618 0.93225 0.29295 0.33035 0.33400 1.17428 0.81383 0.75440 0.44552 0.92119 0.90747 0.80553 -0.05730 -0.14083 0.21125 1.17432 0.81381 0.76187 0.42160 0.90869 0.92962 0.78144 -0.06521 -0.19000 0.19594 1.17436 0.81388 0.75266 0.59725 0.92417 0.96403 0.73211 0.14887 0.20300 0.22185 1.17436 0.81393 0.76043 0.40789 0.91890 0.92716 0.77409 -0.13052 -0.28573 0.22448 1.17436 0.81399 0.75582 0.54695 0.92080 0.95544 0.75009 0.00501 0.17438 0.22466 1.17439 0.81397 0.75689 0.56661 0.95070 0.94085 0.72180 0.13316 0.10325 0.20432 1.17452 0.81377 0.80538 0.21647 0.83448 0.88976 0.76494 0.14356 0.13545 0.12730 1.17453 0.81379 0.80659 0.22734 0.91951 0.77520 0.78725 0.15734 0.14719 0.10449 1.17456 0.81389 0.79778 0.47506 0.89823 0.95759 0.66569 0.09930 0.16810 0.15727 0.51001 0.21433 0.51206 0.22080 0.50772 0.21045 0.51913 0.29582 0.46628 0.14223 0.46857 0.14450 1.9100 0.9696 -1.8487 2.8295 -84.8663 -73.1987 -82.7544 6.6315 -7.2903 3.7446 -4.5932 7.0744 -2.4813 6.6315 -7.2903 3.7446 136.0024 44.3685 4.6698 8.8520 -16.9852 -32.3708 -0.9315 -3.0171 -11.1792 1.6369 -2737.1986 -1038.0910 -175.0824 58.2222 -48.4208 48.8887 36.8188 45.3110 4.7554 -424.2983 -425.0427 -201.9163 -9.2946 -26.7748 -12.7474 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:11,10,8,14,9,7,6,13,12,5,2,4,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1,12.1,14.1/rA:20OOO1O1O1C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s6;s6;s8;s7;s9s10;s1s3s6;s2s4s7;s5s9;s8;s10;s11;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.011183 0.000000 2.325898 5.474741 0.000000 2.849292 2.323607 3.832944 0.000000 7.098221 7.103616 6.539890 7.480051 0.000000 2.399953 3.692785 2.440733 3.024200 4.882854 0.000000 2.970230 2.398010 3.665777 2.450990 5.145005 1.425453 0.000000 3.548539 4.834505 2.959157 4.383147 3.678713 1.412596 2.449255 0.000000 4.730032 5.040054 4.357655 5.131047 2.429888 2.458728 2.835438 1.415327 0.000000 4.308400 2.787442 4.865222 3.628233 4.329397 2.459923 1.420432 2.819900 2.443834 0.000000 5.030907 4.185385 5.146809 4.825086 2.927296 2.842104 2.455208 2.451442 1.419386 1.405123 0.000000 1.393676 4.332882 1.251240 2.988144 6.150828 1.500503 2.585882 2.477302 3.796566 3.865635 4.338288 0.000000 2.962759 1.401299 4.129021 1.250349 6.603728 2.545367 1.497284 3.824609 4.324110 2.513482 3.808108 3.053317 0.000000 5.989530 6.498441 5.309249 6.586550 1.257868 3.814371 4.325105 2.509836 1.489834 3.813382 2.529574 4.981944 5.812063 0.000000 3.808779 5.804188 2.682964 5.077893 3.983802 2.165407 3.437595 1.096456 2.185712 3.916323 3.449052 2.638279 4.701422 2.726974 0.000000 5.003501 2.429488 5.795878 3.861821 5.020043 3.441587 2.166911 3.912686 3.441056 1.093032 2.177525 4.746065 2.693542 4.703516 5.009033 0.000000 6.096790 4.849192 6.218307 5.762292 2.617602 3.936892 3.456321 3.435010 2.169174 2.186745 1.095078 5.431871 4.695428 2.725997 4.343229 2.537027 0.000000 6.062653 7.198347 5.064831 6.994223 2.069381 4.077724 4.894520 2.666735 2.207962 4.651056 3.494781 4.975159 6.360185 1.118780 2.409424 5.625023 3.825623 0.000000 0.995019 4.787281 2.417385 3.354803 7.944180 3.265497 3.912696 4.331295 5.599167 5.278992 5.988151 1.966126 3.745063 6.791564 4.408984 5.959831 7.063226 6.751726 0.000000 4.414739 0.995163 5.962890 2.396549 8.073335 4.463145 3.259484 5.692656 5.984754 3.747806 5.151972 4.881208 1.965506 7.453112 6.616445 3.326607 5.800633 8.125967 5.046746 0.000000 1.0680341 0.4781876 0.3466165 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 148 148 148 148 148 MxSgAt= 20 MxSgA2= 20. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 24622 LenC2= 4287 LenP2D= 14990. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 5.71D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 148 148 148 148 148 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -721.505130571352 -721.588011584242 -0.082881012890 -721.670946516366 -0.082934932124 -721.083275875819 0.587670640547 -721.757475266637 -0.674199390817 -721.799262537046 -0.041787270409 -721.808096878228 -0.008834341182 -721.808230927087 -0.000134048859 -721.808252170553 -0.000021243466 -721.808259175279 -0.000007004726 -721.808268609396 -0.000009434117 -721.808268357800 0.000000251596 -721.808268754776 -0.000000396976 -721.808268769352 -0.000000014576 -721.808268775981 -0.000000006628 -721.808268776130 -0.000000000150 -721.808268776161 -0.000000000031 -721.808268776190 -0.000000000029 -721.808268776 18 7.194455414076e+02 -3.372001392938e+03 1.090408474617e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491444. IVT= 89726 IEndB= 89726 NGot= 402653184 MDV= 334952453 LenX= 334952453 LenY= 334928908 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.51456779e-01 3.81466611e-01 -7.27334783e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.019840077 0.013224512 -0.018123502 -0.001412109 0.019403693 -0.023307460 -0.011791601 -0.061740225 0.032691873 0.042729570 -0.024550478 0.049434140 -0.059214391 0.042501462 0.002820162 -0.000873168 -0.010393609 0.004414387 0.012049087 0.000199155 -0.001107063 -0.001005180 -0.007449379 0.001662672 -0.010997882 -0.009848612 0.000016008 -0.005660322 0.010238105 -0.000488973 -0.004139895 0.014340918 0.000733835 0.005632284 0.043180345 -0.021103175 -0.031785276 0.014291844 -0.031147225 0.054911938 -0.027301908 -0.002563900 0.000049285 -0.000812561 -0.000071457 0.000803798 -0.000278632 0.000159906 -0.000057118 -0.001818170 0.000076064 -0.000236366 -0.011852194 -0.000367972 -0.005553599 0.001720522 0.002686717 -0.003289133 -0.003054788 0.003584962 0.061740225 0.020998699 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -721.822959833925 -721.823170037724 -0.000210203799 -721.823160121596 0.000009916128 -721.823172935489 -0.000012813893 -721.823170171555 0.000002763934 -721.823169638500 0.000000533055 -721.823170343557 -0.000000705057 -721.823170388571 -0.000000045015 -721.823170412608 -0.000000024037 -721.823170414168 -0.000000001560 -721.823170414330 -0.000000000162 -721.823170414336 -0.000000000006 -721.823170414329 0.000000000007 -721.823170414 13 7.186362361030e+02 -3.348945415587e+03 1.079377847214e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491444. IVT= 89726 IEndB= 89726 NGot= 402653184 MDV= 334952453 LenX= 334952453 LenY= 334928908 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.831418 -18.825206 -18.787869 -18.784583 -18.783509 -10.062207 -10.058882 -10.006467 -9.971457 -9.968256 -9.954999 -9.954653 -9.949514 -9.948449 -1.038601 -1.032784 -0.974632 -0.958310 -0.953349 -0.830489 -0.749445 -0.734322 -0.659042 -0.627940 -0.586698 -0.579850 -0.540690 -0.504470 -0.483861 -0.453859 -0.445743 -0.433116 -0.429611 -0.422957 -0.412836 -0.403318 -0.393062 -0.384399 -0.372201 -0.361810 -0.356808 -0.345945 -0.339748 -0.299845 -0.286616 -0.274955 -0.271739 -0.254228 -0.248090 -0.227372 -0.140381 -0.100195 -0.077371 -0.047517 -0.008978 0.020853 0.030941 0.074000 0.081633 0.090776 0.119757 0.122858 0.129621 0.141838 0.163442 0.173437 0.181435 0.188075 0.202357 0.228208 0.236268 0.250440 0.254467 0.261465 0.265907 0.281019 0.288926 0.303404 0.320918 0.325298 0.339966 0.340584 0.359084 0.366132 0.367720 0.379670 0.382370 0.405483 0.407062 0.414620 0.422304 0.446246 0.453681 0.467303 0.481016 0.483488 0.511638 0.547718 0.581910 0.586437 0.590457 0.597246 0.605913 0.632209 0.644846 0.669937 0.682015 0.695265 0.707415 0.719339 0.737008 0.778512 0.781863 0.803001 0.825594 0.832798 0.846067 0.876841 0.894685 0.904244 0.926572 0.945296 0.975759 0.986737 1.000368 1.058811 1.070691 1.103308 1.145666 1.162650 1.209615 1.318416 1.410676 1.540062 1.563241 1.642407 1.647804 1.750145 22.211477 22.438383 22.485513 22.487737 22.557234 22.564180 22.651907 22.691122 22.749887 41.429840 41.432218 41.502944 41.506085 41.545355 29.116107 29.115948 29.116834 29.117343 29.117016 15.956425 15.956380 15.955545 15.953639 15.953028 15.953412 15.953392 15.954008 15.954142 2.498344 2.523835 2.671909 2.847278 2.855320 1.545512 1.690419 1.654485 1.714287 1.736180 1.856204 1.540981 1.755731 1.572607 1.493374 1.608338 1.618864 2.289263 1.889606 1.607386 1.718819 1.792935 1.761238 1.427942 2.130186 1.869068 2.223458 1.549493 1.908855 2.328820 2.422398 1.390713 1.620183 2.424530 2.335798 2.270542 1.835735 1.866213 1.965612 2.118502 2.045027 1.605994 1.592811 1.832983 1.536211 1.405887 1.282037 2.083928 2.047370 2.106428 1.629204 1.715495 1.650878 1.590682 1.730316 1.573139 1.346917 1.578642 1.972539 1.895920 1.620170 1.652382 1.559855 1.470504 1.496316 2.005447 1.696616 2.092879 2.109581 1.759779 1.762015 2.034751 1.787693 1.745518 2.129264 1.942258 2.210048 2.306947 2.630902 2.209170 2.695248 2.277734 1.707242 2.710686 2.548273 2.747780 3.001630 2.980334 2.596045 2.136944 2.324368 2.236228 2.387694 2.586710 2.549417 2.535861 2.493764 2.774223 2.918779 2.856756 2.669963 2.526475 2.725634 2.749044 2.845640 2.817639 2.912376 2.935151 2.953004 2.894952 3.020335 2.741341 3.007941 2.779976 2.828227 2.871464 2.737679 2.828808 2.914207 4.856051 4.773124 5.149599 5.038117 5.289147 57.413978 57.410232 57.399613 57.397105 57.403338 57.398889 57.395916 57.398712 57.384667 105.854741 105.855757 105.844544 105.843879 105.838843 7.186362361030D+02 PT1531.200S 2018-02-21T21:24:35.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O O C C C C C C C C C H H H H H H -0.428766 -0.410975 -0.197638 -0.192488 -0.159877 0.164654 0.267919 -0.532165 0.415014 -0.321500 -0.365933 0.094370 0.086778 -0.207481 0.275661 0.267136 0.281827 0.185047 0.391486 0.386933 0.00000 -10.06221 -10.05888 -10.00647 -9.97146 -9.96826 -9.95500 -9.95465 -9.94951 -9.94845 -1.03860 -1.03278 -0.97463 -0.95831 -0.95335 -0.83049 -0.74944 -0.73432 -0.65904 -0.62794 -0.58670 -0.57985 -0.54069 -0.50447 -0.48386 -0.45386 -0.44574 -0.43312 -0.42961 -0.42296 -0.41284 -0.40332 -0.39306 -0.38440 -0.37220 -0.36181 -0.35681 -0.34594 -0.33975 -0.29985 -0.28662 -0.27495 -0.27174 -0.25423 -0.24809 -0.22737 -0.14038 -0.10020 -0.07737 -0.04752 -0.00898 0.02085 0.03094 0.07400 0.08163 0.09078 0.11976 0.12286 0.12962 0.14184 0.16344 0.17344 0.18144 0.18808 0.20236 0.22821 0.23627 0.25044 0.25447 0.26147 0.26591 0.28102 0.28893 0.30340 0.32092 0.32530 0.33997 0.34058 0.35908 0.36613 0.36772 0.37967 0.38237 0.40548 0.40706 0.41462 0.42230 0.44625 0.45368 0.46730 0.48102 0.48349 0.51164 0.54772 0.58191 0.58644 0.59046 0.59725 0.60591 0.63221 0.64485 0.66994 0.68202 0.69526 0.70742 0.71934 0.73701 0.77851 0.78186 0.80300 0.82559 0.83280 0.84607 0.87684 0.89469 0.90424 0.92657 0.94530 0.97576 0.98674 1.00037 1.05881 1.07069 1.10331 1.14567 1.16265 1.20961 1.31842 1.41068 1.54006 1.56324 1.64241 1.64780 1.75014 22.21148 22.43838 22.48551 22.48774 22.55723 22.56418 22.65191 22.69112 22.74989 41.42984 41.43222 41.50294 41.50608 41.54536 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.83142 -18.82521 -18.78787 -18.78458 -18.78351 -10.06221 -10.05888 -10.00647 -9.97146 -9.96826 -9.95500 -9.95465 -9.94951 -9.94845 -1.03860 -1.03278 -0.97463 -0.95831 -0.95335 -0.83049 -0.74944 -0.73432 -0.65904 -0.62794 -0.58670 -0.57985 -0.54069 -0.50447 -0.48386 -0.45386 -0.44574 -0.43312 -0.42961 -0.42296 -0.41284 -0.40332 -0.39306 -0.38440 -0.37220 -0.36181 -0.35681 -0.34594 -0.33975 -0.29985 -0.28662 -0.27495 -0.27174 -0.25423 -0.24809 -0.22737 -0.14038 -0.10020 -0.07737 -0.04752 -0.00898 0.02085 0.03094 0.07400 0.08163 0.09078 0.11976 0.12286 0.12962 0.14184 0.16344 0.17344 0.18144 0.18808 0.20236 0.22821 0.23627 0.25044 0.25447 0.26147 0.26591 0.28102 0.28893 0.30340 0.32092 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0.13085 0.37232 0.72901 0.16430 0.35557 0.15541 -0.00516 -0.07606 0.08785 -0.11417 -0.18070 -0.04330 -0.26113 -0.03475 -0.03394 0.07030 -0.02181 0.01950 0.04932 -0.02724 0.00011 0.01510 -0.01507 0.00502 -0.00073 0.00162 -0.00856 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 1.13236 0.85937 0.95447 0.89033 1.07458 1.20266 1.16904 0.29010 0.42573 0.41133 1.13236 0.85938 0.95338 0.89435 1.12140 1.08580 1.23780 0.34347 0.31971 0.47816 1.13255 0.85913 0.97776 0.86444 1.20581 1.06731 1.09607 0.42821 0.24718 0.34807 1.13255 0.85912 0.97836 0.86343 1.14187 1.19382 1.03332 0.28947 0.39136 0.33746 1.13258 0.85911 0.98189 0.86348 1.17141 1.25121 0.92887 0.29548 0.36211 0.34468 1.17433 0.81384 0.75541 0.45356 0.91556 0.90278 0.79053 -0.06598 -0.17059 0.20150 1.17437 0.81385 0.75797 0.47320 0.89805 0.92066 0.77902 -0.06347 -0.16302 0.21340 1.17439 0.81389 0.75345 0.60917 0.91562 0.96206 0.72781 0.13567 0.20534 0.22228 1.17439 0.81395 0.76123 0.41374 0.91348 0.92220 0.76807 -0.14044 -0.26992 0.22482 1.17440 0.81398 0.75617 0.56655 0.91542 0.95863 0.73495 -0.00397 0.17336 0.22125 1.17441 0.81398 0.75709 0.57520 0.94829 0.93316 0.71963 0.13493 0.09474 0.20607 1.17461 0.81383 0.80459 0.26310 0.81090 0.87172 0.76088 0.15028 0.13603 0.11617 1.17462 0.81384 0.80433 0.25354 0.90898 0.78237 0.75185 0.14517 0.10625 0.14213 1.17463 0.81393 0.79550 0.49526 0.88385 0.94633 0.65636 0.09209 0.16758 0.17174 0.50886 0.21590 0.50995 0.20934 0.50802 0.20910 0.51119 0.30791 0.47055 0.13895 0.47088 0.13858 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O O C C C C C C C C C H H H H H H -0.409982 -0.425816 -0.226537 -0.220751 -0.190814 0.229059 0.195980 -0.519678 0.418474 -0.310727 -0.357494 0.097875 0.116912 -0.197271 0.275242 0.280707 0.282879 0.180897 0.390508 0.390536 0.00000 8.02304181e-01 5.44943816e-01 -6.23566421e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0393 1.3851 -1.5849 2.9307 -88.4622 -71.9061 -82.7534 7.7914 -5.3242 5.1392 -7.4216 9.1345 -1.7128 7.7914 -5.3242 5.1392 139.2006 42.0161 9.3458 15.3529 -7.6449 -23.2080 0.0103 -0.8258 -10.9642 10.7150 -2866.4307 -1093.7800 -163.5927 69.9850 -9.3621 54.9501 60.8391 53.7677 16.5981 -410.8211 -429.4650 -216.3051 16.9478 -19.9216 -13.6390 0 -721.8231704 4.243E-9 6.794E-5 -5.5177978,6.7912477,-1.2734499,5.7926979,-3.9584255,3.8208993 C01 [X(C9H6O5)] 0.8023042 0.5449438 -0.6235664 @ 0.000052416 0.000027965 -0.000049687 0.000017429 -0.000128829 0.000086068 0.000049908 0.000118936 -0.000071564 0.000031290 -0.000001500 0.000043411 -0.000090915 0.000083220 -0.000007504 -0.000022892 -0.000075824 0.000003695 0.000097736 -0.000077521 0.000047919 0.000074440 0.000025894 -0.000011097 -0.000106940 0.000039293 0.000005461 -0.000006271 0.000026304 -0.000004608 0.000038005 -0.000002422 -0.000008025 -0.000169000 -0.000088027 0.000100891 -0.000099777 0.000149666 -0.000129389 0.000185557 -0.000151456 0.000004160 -0.000011203 0.000001207 -0.000011562 -0.000002549 -0.000003225 -0.000006453 -0.000005590 -0.000000295 0.000001171 -0.000031105 0.000077534 -0.000010518 -0.000005266 -0.000018149 0.000015200 0.000004728 -0.000002772 0.000002431 188.09329999999994 AuxInfo=1/0/N:11,10,8,14,9,7,6,13,12,5,2,4,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1,12.1,14.1/rA:20OOO1O1O1C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s6;s6;s8;s7;s9s10;s1s3s6;s2s4s7;s5s9;s8;s10;s11;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000258723 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C9H6O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 188.09329999999994 0 1 AuxInfo=1/0/N:11,10,8,14,9,7,6,13,12,5,2,4,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1,12.1,14.1/rA:20OOO1O1O1C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s6;s6;s8;s7;s9s10;s1s3s6;s2s4s7;s5s9;s8;s10;s11;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8602.inp" -scrdir="/scratch/" chk=000258723-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 000258723 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 16 16 12 12 12 12 12 12 12 12 12 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000202 0.000072 0.014906 0.004658 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.601699e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 829.1081357210 152 360 152 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.09329999999994 AuxInfo=1/0/N:11,10,8,14,9,7,6,13,12,5,2,4,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1,12.1,14.1/rA:20OOO1O1O1C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s6;s6;s8;s7;s9s10;s1s3s6;s2s4s7;s5s9;s8;s10;s11;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.011182 0.000000 2.325899 5.474741 0.000000 2.849292 2.323606 3.832944 0.000000 7.098222 7.103616 6.539890 7.480051 0.000000 2.399953 3.692785 2.440733 3.024201 4.882854 0.000000 2.970230 2.398010 3.665776 2.450991 5.145005 1.425453 0.000000 3.548539 4.834504 2.959158 4.383148 3.678714 1.412596 2.449255 0.000000 4.730032 5.040053 4.357655 5.131047 2.429889 2.458728 2.835438 1.415327 0.000000 4.308400 2.787442 4.865223 3.628233 4.329397 2.459924 1.420432 2.819900 2.443834 0.000000 5.030907 4.185385 5.146809 4.825086 2.927296 2.842105 2.455209 2.451442 1.419386 1.405124 0.000000 1.393677 4.332882 1.251240 2.988145 6.150829 1.500502 2.585881 2.477302 3.796566 3.865635 4.338288 0.000000 2.962759 1.401298 4.129021 1.250350 6.603728 2.545367 1.497284 3.824608 4.324109 2.513482 3.808107 3.053317 0.000000 5.989530 6.498441 5.309250 6.586550 1.257869 3.814371 4.325105 2.509835 1.489835 3.813382 2.529573 4.981944 5.812063 0.000000 3.808779 5.804188 2.682964 5.077894 3.983803 2.165407 3.437595 1.096456 2.185713 3.916323 3.449052 2.638278 4.701422 2.726974 0.000000 5.003500 2.429489 5.795878 3.861821 5.020042 3.441587 2.166911 3.912686 3.441056 1.093032 2.177525 4.746065 2.693541 4.703515 5.009033 0.000000 6.096790 4.849192 6.218307 5.762293 2.617602 3.936893 3.456322 3.435011 2.169174 2.186745 1.095079 5.431871 4.695427 2.725997 4.343230 2.537027 0.000000 6.062653 7.198347 5.064831 6.994223 2.069382 4.077724 4.894519 2.666734 2.207963 4.651056 3.494781 4.975158 6.360184 1.118780 2.409424 5.625022 3.825624 0.000000 0.995020 4.787282 2.417385 3.354804 7.944181 3.265497 3.912696 4.331296 5.599167 5.278992 5.988152 1.966126 3.745063 6.791564 4.408984 5.959832 7.063227 6.751726 0.000000 4.414739 0.995162 5.962890 2.396548 8.073335 4.463145 3.259483 5.692656 5.984753 3.747805 5.151972 4.881208 1.965506 7.453112 6.616444 3.326607 5.800633 8.125966 5.046746 0.000000 C9H6O5 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 0 188.09329999999994 AuxInfo=1/0/N:11,10,8,14,9,7,6,13,12,5,2,4,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1,12.1,14.1/rA:20OOO1O1O1C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s6;s6;s8;s7;s9s10;s1s3s6;s2s4s7;s5s9;s8;s10;s11;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;; 1.0680341 0.4781876 0.3466165 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 24622 LenC2= 4287 LenP2D= 14990. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 5.71D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 148 148 148 148 148 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -721.515498456726 -721.586969379567 -0.071470922842 -721.654605883753 -0.067636504186 -721.048439542935 0.606166340818 -721.777090259699 -0.728650716764 -721.803925033300 -0.026834773601 -721.822674874433 -0.018749841134 -721.823069114020 -0.000394239587 -721.823146510114 -0.000077396094 -721.823156811888 -0.000010301774 -721.823158625056 -0.000001813168 -721.823191345656 -0.000032720600 -721.823191388820 -0.000000043165 -721.823191432546 -0.000000043725 -721.823191503820 -0.000000071274 -721.823191515059 -0.000000011239 -721.823191515523 -0.000000000464 -721.823191515545 -0.000000000022 -721.823191515551 -0.000000000006 -721.823191516 19 7.186361084474e+02 -3.348945133962e+03 1.079377698278e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491692. IVT= 89974 IEndB= 89974 NGot= 402653184 MDV= 334952205 LenX= 334952205 LenY= 334928660 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652828 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69407879. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 8.10D-15 1.59D-09 XBig12= 4.77D+02 1.52D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 8.10D-15 1.59D-09 XBig12= 1.92D+02 2.78D+00. 60 vectors produced by pass 2 Test12= 8.10D-15 1.59D-09 XBig12= 8.31D-01 8.71D-02. 60 vectors produced by pass 3 Test12= 8.10D-15 1.59D-09 XBig12= 1.42D-03 3.97D-03. 54 vectors produced by pass 4 Test12= 8.10D-15 1.59D-09 XBig12= 3.01D-07 5.29D-05. 15 vectors produced by pass 5 Test12= 8.10D-15 1.59D-09 XBig12= 3.18D-11 7.70D-07. 2 vectors produced by pass 6 Test12= 8.10D-15 1.59D-09 XBig12= 6.07D-15 8.62D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 311 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.459 0.985 124.539 -0.451 -6.873 53.167 350.459 18.054 267.731 -6.899 -35.602 96.037 (Enter /mnt/data/applications/G09/g09/l716.exe) PT712.600S 2018-02-21T21:27:49.000+01:00 -18.83142 -18.82520 -18.78787 -18.78458 -18.78351 -10.06221 -10.05888 -10.00646 -9.97146 -9.96826 -9.95500 -9.95466 -9.94952 -9.94846 -1.03860 -1.03278 -0.97463 -0.95831 -0.95335 -0.83049 -0.74944 -0.73432 -0.65904 -0.62794 -0.58670 -0.57985 -0.54069 -0.50447 -0.48386 -0.45386 -0.44574 -0.43312 -0.42961 -0.42296 -0.41284 -0.40332 -0.39306 -0.38440 -0.37220 -0.36181 -0.35681 -0.34595 -0.33975 -0.29985 -0.28662 -0.27495 -0.27174 -0.25423 -0.24809 -0.22737 -0.14038 -0.10019 -0.07737 -0.04752 -0.00898 0.02085 0.03094 0.07400 0.08161 0.09077 0.11976 0.12286 0.12962 0.14184 0.16343 0.17343 0.18144 0.18808 0.20235 0.22817 0.23625 0.25044 0.25446 0.26148 0.26591 0.28101 0.28893 0.30335 0.32092 0.32532 0.33996 0.34058 0.35907 0.36614 0.36771 0.37967 0.38237 0.40552 0.40702 0.41462 0.42228 0.44624 0.45368 0.46731 0.48102 0.48349 0.51166 0.54772 0.58192 0.58644 0.59046 0.59725 0.60592 0.63222 0.64489 0.66995 0.68204 0.69527 0.70743 0.71935 0.73701 0.77851 0.78187 0.80300 0.82559 0.83280 0.84607 0.87684 0.89469 0.90422 0.92656 0.94529 0.97575 0.98670 1.00037 1.05878 1.07068 1.10329 1.14568 1.16266 1.20960 1.31841 1.41068 1.54006 1.56324 1.64239 1.64781 1.75014 22.21147 22.43838 22.48551 22.48773 22.55723 22.56418 22.65190 22.69112 22.74988 41.42984 41.43222 41.50294 41.50608 41.54535 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O O C C C C C C C C C H H H H H H -0.409988 -0.425824 -0.226542 -0.220742 -0.190821 0.229016 0.196091 -0.519631 0.418530 -0.310783 -0.357580 0.097878 0.116893 -0.197279 0.275231 0.280707 0.282906 0.180897 0.390500 0.390541 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 -0.019488 -0.035283 -0.226542 -0.220742 -0.190821 0.229016 0.196091 -0.244400 0.418530 -0.030076 -0.074674 0.097878 0.116893 -0.016381 0.00000 8.47757444e-01 -5.36088444e-01 5.68748602e-01 1.72458553e+02 9.84623426e-01 1.24538521e+02 -4.51178604e-01 -6.87264790e+00 5.31667651e+01 -0.0002 0.0002 0.0004 6.5626 10.1475 12.0448 32.4111 76.3346 89.8353 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 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