Gaussian 09 GINC-KIMIK2077 CBGUSER 000221436 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 152.1058 0 1 AuxInfo=1/0/N:12,8,5,10,11,6,7,3,4,9,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:24OO1C3C3CC3C3CC3C3C3CHHHHHHHHHHHH/rB:;;s1s3;;s3;s4;s3;s1s2s5;s6;s7s10;s5;s5;s5;s6;s7;s8;s8;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6290.inp" -scrdir="/scratch/" chk=000221436.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 000221436 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 3 3 3 4 5 5 5 5 6 6 7 7 8 8 8 10 10 11 12 12 12 4 9 9 4 6 8 7 9 12 13 14 10 15 11 16 17 18 19 11 20 21 22 23 24 1.4071 1.3924 1.2019 1.4076 1.4034 1.489 1.3982 1.5055 1.5221 1.1129 1.1131 1.3982 1.0893 1.3966 1.0876 1.0993 1.1058 1.0967 1.3991 1.0889 1.0885 1.0974 1.097 1.1003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 4 4 4 6 1 1 3 9 9 9 12 12 13 3 3 10 4 4 11 3 3 3 17 17 18 1 1 2 6 6 11 7 7 10 5 5 5 22 22 23 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 9 6 8 8 3 7 7 12 13 14 13 14 14 10 15 15 11 16 16 17 18 19 18 19 19 2 5 5 11 20 20 10 21 21 22 23 24 23 24 24 121.0211 117.0199 121.4589 121.5191 121.6091 115.1125 123.0628 110.6717 108.2509 110.4939 110.7599 110.9342 105.5833 120.901 119.4536 119.6454 118.4168 120.015 121.5667 111.5712 110.1941 112.8628 107.1996 107.4437 107.3069 122.6957 106.6912 130.6078 120.606 119.6226 119.7713 119.9919 119.8486 120.1591 111.8454 111.045 111.4939 107.4688 107.2308 107.5299 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 9 9 4 4 6 6 8 8 4 4 8 8 4 4 4 6 6 6 1 1 3 3 12 12 13 13 14 14 9 9 9 13 13 13 14 14 14 3 3 15 15 4 4 16 16 6 6 20 20 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 4 4 9 9 4 4 4 4 6 6 6 6 8 8 8 8 8 8 7 7 7 7 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 11 11 11 11 11 11 11 11 3 7 2 5 1 7 1 7 10 15 10 15 17 18 19 17 18 19 11 16 11 16 1 2 1 2 1 2 22 23 24 22 23 24 22 23 24 11 20 11 20 10 21 10 21 7 21 7 21 -68.2445 116.9355 1.7612 -177.4799 -174.221 0.1811 6.2927 -179.3052 0.0923 -179.8117 179.5783 -0.3257 -47.3962 71.5645 -168.4958 133.1407 -107.8986 12.0411 174.2874 -5.2758 -0.4484 179.9884 -137.9673 42.8739 100.4766 -78.6821 -14.689 166.1522 66.4039 -173.5449 -53.6529 -173.5304 -53.4792 66.4128 -56.6195 63.4317 -176.6763 -0.0896 -179.9986 179.8142 -0.0948 0.4403 -179.7854 179.9964 -0.2293 -0.1843 -179.9579 179.7245 -0.049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 123 144 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 24 24 24 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= 23724 LenC2= 4400 LenP2D= 15274. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 6.90D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00054 0.00162 0.00810 0.01140 0.01602 0.01971 0.02022 0.02077 0.02092 0.02107 0.02118 0.02122 0.02129 0.03338 0.04025 0.04863 0.05258 0.05614 0.05663 0.07281 0.07378 0.09109 0.13217 0.14809 0.15939 0.15960 0.15995 0.16000 0.16001 0.16014 0.16032 0.16061 0.16184 0.21639 0.22000 0.22274 0.22803 0.24379 0.24985 0.26051 0.26271 0.29247 0.31926 0.32196 0.32386 0.32887 0.33623 0.33710 0.33805 0.33947 0.34040 0.34342 0.34445 0.34931 0.34963 0.35127 0.35428 0.38690 0.41704 0.43739 0.45436 0.45624 0.46099 0.47859 0.54284 0.95533 RFO step: Lambda=-5.72656829D-09. 1 2 0.00036245 0.00000013 0.00000008 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 2.72049 2.68106 2.35280 2.67901 2.68094 2.86249 2.66046 2.87193 2.90777 2.09338 2.09019 2.67007 2.07205 2.66792 2.06821 2.08905 2.08944 2.08411 2.67136 2.07002 2.06941 2.08556 2.08641 2.08463 2.09350 2.03574 2.12812 2.11932 2.10619 2.03261 2.14154 1.96965 1.87460 1.88603 1.93725 1.94947 1.84055 2.12525 2.06902 2.08891 2.08344 2.07960 2.12014 1.94463 1.93024 1.93555 1.87264 1.88962 1.88894 2.15632 1.90508 2.22175 2.09422 2.09206 2.09689 2.08612 2.09323 2.10384 1.93999 1.92401 1.93736 1.89192 1.87431 1.89461 -1.24119 1.97930 0.01665 -3.11587 -3.06868 -0.01103 0.06862 3.12627 0.00209 3.14027 -3.13523 0.00296 -0.77698 1.30424 -2.88319 2.36012 -1.84185 0.25390 3.07243 -0.06655 0.01148 -3.12751 -3.01912 0.13197 1.12329 -2.00880 -0.85466 2.29644 1.07519 -3.10972 -1.00979 -3.10263 -1.00436 1.09558 -1.05394 1.04433 -3.13892 0.00619 3.14112 -3.13195 0.00298 -0.00266 3.13929 3.13626 -0.00498 -0.00589 3.13535 -3.14080 0.00044 -0.00001 0.00003 0.00002 0.00002 0.00000 0.00000 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 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00004 -0.00006 0.00002 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00003 0.00003 -0.00004 0.00003 0.00001 0.00000 -0.00006 0.00001 0.00001 0.00008 -0.00005 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00001 0.00002 -0.00003 0.00000 -0.00002 0.00004 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00003 -0.00003 -0.00003 -0.00001 -0.00030 -0.00032 0.00029 0.00027 0.00002 0.00004 0.00005 0.00007 -0.00003 -0.00002 -0.00006 -0.00005 -0.00007 -0.00009 -0.00009 -0.00003 -0.00006 -0.00006 -0.00001 0.00001 -0.00002 0.00000 0.00079 0.00078 0.00082 0.00081 0.00090 0.00089 0.00033 0.00032 0.00033 0.00026 0.00025 0.00026 0.00025 0.00024 0.00026 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00003 0.00002 0.00002 -0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00003 0.00001 -0.00002 0.00001 -0.00004 0.00005 -0.00001 0.00002 -0.00004 -0.00005 0.00000 0.00001 0.00006 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00002 0.00002 0.00000 -0.00003 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00001 -0.00001 -0.00025 -0.00033 0.00003 0.00004 -0.00007 0.00002 -0.00003 0.00006 0.00002 0.00000 -0.00002 -0.00004 -0.00045 -0.00044 -0.00045 -0.00041 -0.00040 -0.00041 0.00005 0.00004 -0.00003 -0.00004 0.00004 0.00004 0.00005 0.00005 0.00003 0.00003 -0.00007 -0.00006 -0.00007 -0.00010 -0.00009 -0.00010 -0.00002 -0.00001 -0.00002 -0.00005 -0.00002 -0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00004 0.00005 0.00001 0.00002 -0.00001 0.00003 0.00002 0.00003 -0.00001 -0.00001 -0.00001 0.00005 -0.00006 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00005 0.00004 -0.00008 0.00009 0.00000 0.00002 -0.00010 -0.00004 0.00001 0.00009 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00003 0.00005 0.00001 -0.00004 -0.00002 -0.00003 -0.00055 -0.00065 0.00032 0.00031 -0.00005 0.00006 0.00002 0.00013 -0.00001 -0.00002 -0.00009 -0.00009 -0.00052 -0.00053 -0.00055 -0.00044 -0.00046 -0.00047 0.00005 0.00006 -0.00005 -0.00004 0.00083 0.00082 0.00087 0.00086 0.00093 0.00092 0.00026 0.00026 0.00027 0.00016 0.00016 0.00016 0.00023 0.00023 0.00024 -0.00004 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 -0.00002 -0.00003 0.00005 0.00006 0.00002 0.00003 2.72049 2.68109 2.35282 2.67904 2.68094 2.86248 2.66045 2.87199 2.90771 2.09338 2.09018 2.67008 2.07206 2.66794 2.06822 2.08906 2.08945 2.08412 2.67137 2.07002 2.06941 2.08559 2.08642 2.08464 2.09348 2.03575 2.12807 2.11936 2.10611 2.03270 2.14154 1.96968 1.87450 1.88598 1.93726 1.94956 1.84056 2.12523 2.06903 2.08892 2.08343 2.07962 2.12013 1.94462 1.93025 1.93556 1.87263 1.88964 1.88892 2.15633 1.90509 2.22172 2.09422 2.09206 2.09689 2.08613 2.09322 2.10384 1.94002 1.92405 1.93737 1.89188 1.87429 1.89458 -1.24174 1.97865 0.01697 -3.11556 -3.06873 -0.01097 0.06864 3.12640 0.00208 3.14026 -3.13531 0.00286 -0.77749 1.30371 -2.88374 2.35967 -1.84231 0.25343 3.07248 -0.06649 0.01143 -3.12755 -3.01829 0.13279 1.12416 -2.00794 -0.85373 2.29736 1.07546 -3.10945 -1.00952 -3.10247 -1.00420 1.09574 -1.05371 1.04456 -3.13868 0.00616 3.14111 -3.13198 0.00297 -0.00266 3.13927 3.13625 -0.00500 -0.00584 3.13541 -3.14078 0.00047 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000005 0.001293 0.000362 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.232232e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 3 3 3 4 5 5 5 5 6 6 7 7 8 8 8 10 10 11 12 12 12 4 9 9 4 6 8 7 9 12 13 14 10 15 11 16 17 18 19 11 20 21 22 23 24 1.4396 1.4188 1.245 1.4177 1.4187 1.5148 1.4079 1.5198 1.5387 1.1078 1.1061 1.4129 1.0965 1.4118 1.0944 1.1055 1.1057 1.1029 1.4136 1.0954 1.0951 1.1036 1.1041 1.1031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A34 A35 A36 A37 A38 A39 A40 4 4 4 6 1 1 3 9 9 9 12 12 13 3 3 10 4 4 11 3 3 3 17 17 18 1 1 2 6 6 11 7 7 10 5 5 5 22 22 23 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 9 6 8 8 3 7 7 12 13 14 13 14 14 10 15 15 11 16 16 17 18 19 18 19 19 2 5 5 11 20 20 10 21 21 22 23 24 23 24 24 119.9485 116.6392 121.9324 121.4279 120.6756 116.4601 122.7012 112.8527 107.4068 108.0613 110.996 111.6963 105.4558 121.7677 118.5461 119.6859 119.3724 119.1526 121.4748 111.4188 110.5945 110.899 107.2945 108.2671 108.2284 123.5483 109.1528 127.2966 119.9897 119.8665 120.1427 119.5258 119.9332 120.541 111.1534 110.2374 111.0025 108.3989 107.39 108.5531 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D43 D44 D45 D46 D47 D48 9 9 4 4 6 6 8 8 4 4 8 8 4 4 4 6 6 6 1 1 3 3 12 12 13 13 14 14 9 9 9 13 13 13 14 14 14 3 3 15 15 4 4 16 16 6 6 20 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 4 4 9 9 4 4 4 4 6 6 6 6 8 8 8 8 8 8 7 7 7 7 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 11 11 11 11 11 11 11 3 7 2 5 1 7 1 7 10 15 10 15 17 18 19 17 18 19 11 16 11 16 1 2 1 2 1 2 22 23 24 22 23 24 22 23 24 11 20 11 20 10 21 10 21 7 21 7 -71.1149 113.4053 0.954 -178.5263 -175.8224 -0.632 3.9314 179.1218 0.1199 179.9245 -179.6353 0.1693 -44.5175 74.7275 -165.1947 135.2246 -105.5304 14.5474 176.0375 -3.8131 0.6577 -179.1929 -172.983 7.5615 64.3597 -115.0958 -48.9685 131.5761 61.6041 -178.1737 -57.8565 -177.7676 -57.5454 62.7719 -60.3864 59.8358 -179.8469 0.3549 179.9731 -179.4475 0.1707 -0.1523 179.8678 179.6947 -0.2852 -0.3376 179.6422 -179.9547 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:12,8,5,10,11,6,7,3,4,9,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:24OO1C3C3CC3C3CC3C3C3CHHHHHHHHHHHH/rB:;;s1s3;;s3;s4;s3;s1s2s5;s6;s7s10;s5;s5;s5;s6;s7;s8;s8;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.278464 0.000000 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13230 0.85934 0.94456 0.89130 1.00181 1.26407 1.19338 0.16216 0.47283 0.37432 1.13245 0.85920 0.97441 0.83431 1.30055 1.02148 1.09256 0.40586 0.35756 0.20543 1.17435 0.81394 0.75945 0.35176 0.92387 0.89199 0.78804 -0.10677 -0.10385 0.16259 1.17439 0.81387 0.77054 0.32890 0.74648 0.95483 0.85527 -0.02426 -0.03081 0.15846 1.17421 0.81424 0.72561 0.64043 0.86163 0.91233 0.92181 0.08595 0.15920 0.19028 1.17437 0.81404 0.75417 0.53107 0.91461 0.92522 0.78640 0.07197 0.18301 0.24358 1.17434 0.81406 0.75412 0.52371 0.92795 0.91538 0.79384 0.06099 0.16189 0.24299 1.17414 0.81428 0.72177 0.73270 0.92727 0.89359 0.93603 0.22433 0.18079 0.23315 1.17461 0.81391 0.81146 0.22814 0.88167 0.73072 0.84977 0.06702 0.13257 0.07412 1.17438 0.81414 0.75559 0.51138 0.94119 0.90257 0.77947 0.15146 -0.00873 0.21392 1.17438 0.81416 0.75546 0.50937 0.91973 0.92220 0.78173 0.01937 0.10273 0.21795 1.17420 0.81441 0.72556 0.67666 0.89542 0.89743 0.93211 0.17907 0.17518 0.21440 0.50470 0.26048 0.50579 0.23899 0.51910 0.24106 0.51508 0.23091 0.51048 0.25961 0.50399 0.21991 0.51387 0.25641 0.51908 0.25086 0.51894 0.24765 0.51303 0.26482 0.51358 0.26035 0.50980 0.24629 0.4689 -0.1424 -1.3303 1.4177 -59.4018 -64.3828 -78.1723 0.6287 -4.0745 -2.5594 7.9171 2.9362 -10.8533 0.6287 -4.0745 -2.5594 -11.7424 7.2229 -12.3882 -10.5677 8.0995 -5.2838 -4.4487 -0.7823 -3.7245 5.2404 -2229.4488 -526.2343 -241.2676 51.8026 -57.6597 47.6081 50.2437 -34.3056 66.5900 -470.3595 -473.4830 -132.1236 6.4039 -6.6049 16.2839 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:12,8,5,10,11,6,7,3,4,9,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:24OO1C3C3CC3C3CC3C3C3CHHHHHHHHHHHH/rB:;;s1s3;;s3;s4;s3;s1s2s5;s6;s7s10;s5;s5;s5;s6;s7;s8;s8;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.348488 0.000000 2.482893 3.232890 0.000000 1.439623 2.833347 1.417672 0.000000 2.395280 2.480506 4.556462 3.761158 0.000000 3.747975 4.396185 1.418695 2.413722 5.922882 0.000000 2.420895 3.793982 2.479601 1.407855 4.642876 2.815644 0.000000 2.954969 3.214770 1.514765 2.564361 4.402833 2.558961 3.870268 0.000000 1.418756 1.245048 3.204864 2.474809 1.519761 4.521866 3.468782 3.252789 0.000000 4.235599 5.074824 2.473817 2.798994 6.534114 1.412940 2.441024 3.864681 5.145012 0.000000 3.722341 4.829316 2.866508 2.434141 5.995463 2.447747 1.411805 4.381241 4.720623 1.413621 0.000000 3.774919 2.907622 5.619220 5.011898 1.538728 6.973665 5.938479 5.222500 2.548280 7.681117 7.234823 0.000000 2.655987 3.126570 5.063871 4.011518 1.107767 6.351275 4.587519 5.184323 2.131689 6.747362 5.989873 2.194613 0.000000 2.544001 3.212229 4.611550 3.940674 1.106079 6.011658 4.926413 4.292065 2.139020 6.716194 6.259637 2.202152 1.761710 0.000000 4.641456 5.058464 2.168335 3.409137 6.684387 1.096482 3.912108 2.752282 5.296516 2.175593 3.439206 7.628464 7.223637 6.714679 0.000000 2.604889 4.070202 3.456064 2.163575 4.502526 3.909660 1.094448 4.727643 3.580780 3.444179 2.191922 5.829324 4.188914 4.856554 5.006103 0.000000 2.736362 3.422677 2.177065 2.803698 3.932417 3.370373 4.164880 1.105476 3.100699 4.570431 4.890757 4.830557 4.738684 3.573446 3.651628 4.868956 0.000000 3.165435 2.583925 2.166867 2.983952 4.137593 3.193033 4.292765 1.105683 2.969432 4.438679 4.885825 4.671827 5.017912 4.218448 3.363918 5.069893 1.780831 0.000000 4.013277 4.227721 2.168568 3.459915 5.462850 2.669076 4.637866 1.102865 4.349791 4.074612 4.883553 6.213245 6.269159 5.277401 2.413922 5.585911 1.789607 1.789337 0.000000 5.330793 6.077635 3.459416 3.894363 7.624239 2.176650 3.436057 4.734873 6.220212 1.095405 2.180229 8.746845 7.831426 7.806182 2.501461 4.357076 5.495480 5.304127 4.754923 0.000000 4.595001 5.707317 3.961586 3.427895 6.786582 3.443596 2.176081 5.476307 5.585414 2.184220 1.095085 8.036804 6.640378 7.094602 4.347902 2.529731 5.964494 5.961483 5.958786 2.520160 0.000000 4.086865 2.948200 5.530721 5.199444 2.193474 6.881496 6.299643 4.860378 2.834872 7.758770 7.510299 1.103633 3.115041 2.563864 7.396125 6.370665 4.482726 4.199142 5.745237 8.797887 8.401557 0.000000 4.571530 3.994101 6.573982 5.904064 2.182200 7.952158 6.778415 6.152230 3.498422 8.637796 8.123218 1.104081 2.522688 2.546802 8.621433 6.563269 5.634559 5.667746 7.125385 9.717111 8.887648 1.790584 0.000000 4.136366 2.815881 5.884782 5.225006 2.191198 7.148485 6.007539 5.641418 2.803465 7.751710 7.253422 1.103139 2.566948 3.118217 7.830189 5.848971 5.442825 4.976377 6.646254 8.785084 7.987563 1.778385 1.791920 0.000000 2.1389471 0.5252145 0.4621354 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 142 142 142 142 142 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 23724 LenC2= 4379 LenP2D= 15139. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 7.39D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 142 142 142 142 142 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -537.729262055628 -537.718417245471 0.010844810157 -537.890242496566 -0.171825251095 -537.504636223599 0.385606272967 -537.980993090560 -0.476356866962 -538.012046661778 -0.031053571217 -538.013717345899 -0.001670684121 -538.013757730093 -0.000040384195 -538.013763860115 -0.000006130021 -538.013727033278 0.000036826837 -538.013727255871 -0.000000222593 -538.013727184612 0.000000071259 -538.013727325915 -0.000000141303 -538.013727335364 -0.000000009449 -538.013727335593 -0.000000000229 -538.013727335634 -0.000000000040 -538.013727335652 -0.000000000019 -538.013727336 17 5.359546739015e+02 -2.616510323150e+03 8.616035538169e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 402653184 MDV= 348068631 LenX= 348068631 LenY= 348047454 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.84467177e-01 -5.60103709e-02 -5.23379564e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.000981369 0.000367651 -0.016938789 -0.004344359 -0.009905052 0.068161016 0.000485162 0.000031710 0.000328162 -0.005794132 0.003448410 -0.001027244 0.007849346 0.005729085 -0.007636430 -0.003072068 -0.002973639 0.001992750 -0.000322254 0.000974118 -0.001011446 0.009300979 -0.009430453 0.005195891 0.011351780 0.012519578 -0.059271002 -0.011629087 -0.000482035 0.001960102 -0.006199377 0.009490009 -0.001317872 0.010746410 -0.003349581 0.005761761 -0.000591820 -0.002912623 0.001967235 -0.002506333 0.000100285 0.007709864 -0.001079234 -0.004213183 0.001362061 0.002800566 0.002838686 -0.001850939 0.003759500 -0.000826979 -0.002942783 0.000643720 -0.000738002 -0.000473736 -0.004465725 -0.002037772 -0.000191478 -0.004643115 -0.000057679 0.000433267 -0.002775343 0.003763151 -0.000750476 -0.002172396 -0.004233035 -0.001735359 0.004177264 0.001031655 -0.002328502 -0.000538116 0.000865695 0.002603949 0.068161016 0.011769967 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -538.022148990934 -538.022165945538 -0.000016954605 -538.022165947251 -0.000000001713 -538.022165962335 -0.000000015084 -538.022165968202 -0.000000005867 -538.022165968628 -0.000000000427 -538.022165968702 -0.000000000073 -538.022165968702 0.000000000000 -538.022165969 8 5.353237087473e+02 -2.594344040723e+03 8.509510361087e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 402653184 MDV= 348068631 LenX= 348068631 LenY= 348047454 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 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 -18.810563 -18.767109 -10.034347 -9.964819 -9.922979 -9.919896 -9.910976 -9.909984 -9.908283 -9.907976 -9.892273 -9.891722 -1.012123 -0.941620 -0.782858 -0.721115 -0.703847 -0.679492 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13235 0.85932 0.94491 0.90947 0.98275 1.26917 1.17927 0.17162 0.47435 0.38408 1.13254 0.85913 0.97767 0.85841 1.30776 1.00900 1.05882 0.41977 0.37198 0.21909 1.17440 0.81396 0.75842 0.38405 0.90832 0.89191 0.77914 -0.09919 -0.11553 0.17164 1.17444 0.81389 0.76932 0.35557 0.73381 0.95486 0.84090 -0.01020 -0.05607 0.16943 1.17424 0.81422 0.72620 0.63826 0.84445 0.93354 0.90817 0.07792 0.20397 0.15972 1.17441 0.81406 0.75383 0.54335 0.90208 0.92696 0.77924 0.07558 0.16648 0.24499 1.17437 0.81408 0.75389 0.53501 0.91674 0.91575 0.78890 0.06460 0.14777 0.24416 1.17417 0.81430 0.72180 0.73669 0.92589 0.87663 0.93575 0.22299 0.17122 0.23354 1.17472 0.81395 0.81137 0.26274 0.86445 0.71128 0.83532 0.06697 0.15145 0.06338 1.17441 0.81417 0.75551 0.52413 0.93009 0.90186 0.77322 0.14998 -0.01503 0.22623 1.17441 0.81418 0.75528 0.52255 0.90446 0.92615 0.77511 0.02503 0.10075 0.21946 1.17423 0.81442 0.72493 0.68269 0.87695 0.92846 0.90462 0.16089 0.22466 0.16548 0.50584 0.24923 0.50675 0.24797 0.51589 0.25138 0.51202 0.24007 0.50765 0.26203 0.50482 0.22640 0.51127 0.26437 0.51570 0.25640 0.51549 0.25355 0.50943 0.26543 0.51051 0.27292 0.50863 0.25688 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O C C C C C C C C C C H H H H H H H H H H H H -0.307298 -0.214155 0.332871 0.254048 -0.480688 -0.380987 -0.355289 -0.812983 0.244381 -0.234563 -0.217384 -0.657333 0.244926 0.245280 0.232732 0.247911 0.230316 0.268783 0.224359 0.227899 0.230960 0.225143 0.216575 0.234497 0.00000 1.08732483e-01 -5.75064810e-02 -5.65307628e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2764 -0.1462 -1.4369 1.4705 -59.2163 -63.8528 -78.4933 0.2945 -5.2823 -1.3456 7.9712 3.3346 -11.3058 0.2945 -5.2823 -1.3456 -11.9575 11.5966 -9.6021 -12.4591 8.5511 -2.7977 -2.8363 0.9577 -3.0637 4.1978 -2353.6408 -544.1525 -237.7863 39.3870 -71.0346 39.7849 28.9055 -20.9938 48.5413 -490.1220 -490.9653 -135.2748 6.8885 -4.6630 18.7057 0 -538.022166 8.05E-9 9.844E-6 5.9263793,2.479217,-8.4055963,0.218945,-3.9272449,-1.0004361 C01 [X(C10H12O2)] 0.1087325 -0.0575065 -0.5653076 @ -0.000031939 -0.000016663 -0.000013715 0.000000329 -0.000004525 0.000019556 -0.000016962 -0.000012918 0.000004111 0.000022752 0.000029952 -0.000012445 0.000036506 0.000002112 0.000002865 0.000003021 -0.000000731 0.000001220 -0.000003945 -0.000006689 0.000006896 0.000002675 0.000002990 0.000004604 0.000011328 0.000010750 -0.000004179 -0.000002364 0.000000736 0.000003433 0.000002877 0.000004054 -0.000000544 -0.000018383 0.000005146 -0.000017658 -0.000006192 -0.000005302 -0.000001119 -0.000010071 -0.000007253 -0.000002782 -0.000000827 -0.000000859 0.000005366 0.000001900 0.000003282 -0.000003710 -0.000001268 -0.000001387 -0.000001576 0.000003256 0.000001224 0.000001047 -0.000003509 -0.000000993 0.000010025 -0.000001087 0.000001517 0.000003795 0.000001121 0.000003048 0.000000971 0.000002450 -0.000006928 -0.000000712 0.000005202 -0.000001965 -0.000003948 0.000003131 0.000001404 -0.000001501 152.1058 AuxInfo=1/0/N:12,8,5,10,11,6,7,3,4,9,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:24OO1C3C3CC3C3CC3C3C3CHHHHHHHHHHHH/rB:;;s1s3;;s3;s4;s3;s1s2s5;s6;s7s10;s5;s5;s5;s6;s7;s8;s8;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000221436 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.1058 0 1 AuxInfo=1/0/N:12,8,5,10,11,6,7,3,4,9,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:24OO1C3C3CC3C3CC3C3C3CHHHHHHHHHHHH/rB:;;s1s3;;s3;s4;s3;s1s2s5;s6;s7s10;s5;s5;s5;s6;s7;s8;s8;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7037.inp" -scrdir="/scratch/" chk=000221436-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 000221436 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000095 0.000034 0.124670 0.035223 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.987486e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 670.0471519041 144 336 144 44 44 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 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:12,8,5,10,11,6,7,3,4,9,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:24OO1C3C3CC3C3CC3C3C3CHHHHHHHHHHHH/rB:;;s1s3;;s3;s4;s3;s1s2s5;s6;s7s10;s5;s5;s5;s6;s7;s8;s8;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.348488 0.000000 2.482893 3.232889 0.000000 1.439623 2.833347 1.417671 0.000000 2.395280 2.480506 4.556462 3.761158 0.000000 3.747975 4.396185 1.418695 2.413722 5.922883 0.000000 2.420895 3.793981 2.479601 1.407855 4.642876 2.815644 0.000000 2.954969 3.214771 1.514765 2.564361 4.402834 2.558961 3.870268 0.000000 1.418756 1.245048 3.204864 2.474809 1.519760 4.521866 3.468782 3.252789 0.000000 4.235598 5.074823 2.473817 2.798994 6.534113 1.412940 2.441023 3.864681 5.145012 0.000000 3.722340 4.829315 2.866508 2.434140 5.995463 2.447747 1.411804 4.381240 4.720622 1.413620 0.000000 3.774919 2.907622 5.619219 5.011897 1.538727 6.973665 5.938478 5.222500 2.548280 7.681117 7.234822 0.000000 2.655987 3.126570 5.063871 4.011519 1.107767 6.351275 4.587520 5.184324 2.131689 6.747362 5.989873 2.194613 0.000000 2.544001 3.212229 4.611550 3.940674 1.106080 6.011658 4.926413 4.292065 2.139020 6.716193 6.259636 2.202152 1.761709 0.000000 4.641456 5.058464 2.168336 3.409137 6.684387 1.096482 3.912107 2.752282 5.296516 2.175593 3.439206 7.628464 7.223638 6.714679 0.000000 2.604889 4.070202 3.456065 2.163576 4.502526 3.909660 1.094448 4.727644 3.580780 3.444179 2.191922 5.829324 4.188915 4.856554 5.006104 0.000000 2.736362 3.422677 2.177065 2.803699 3.932417 3.370373 4.164880 1.105477 3.100699 4.570432 4.890757 4.830557 4.738685 3.573445 3.651628 4.868957 0.000000 3.165435 2.583925 2.166868 2.983952 4.137593 3.193033 4.292765 1.105684 2.969432 4.438679 4.885825 4.671827 5.017912 4.218448 3.363918 5.069894 1.780831 0.000000 4.013276 4.227721 2.168568 3.459915 5.462850 2.669076 4.637866 1.102864 4.349791 4.074612 4.883552 6.213245 6.269160 5.277401 2.413922 5.585912 1.789607 1.789338 0.000000 5.330793 6.077635 3.459416 3.894364 7.624239 2.176650 3.436057 4.734873 6.220212 1.095406 2.180230 8.746845 7.831427 7.806182 2.501461 4.357076 5.495481 5.304128 4.754923 0.000000 4.595000 5.707317 3.961586 3.427895 6.786581 3.443595 2.176081 5.476307 5.585414 2.184219 1.095085 8.036803 6.640378 7.094602 4.347902 2.529730 5.964494 5.961483 5.958785 2.520160 0.000000 4.086865 2.948201 5.530721 5.199444 2.193474 6.881496 6.299644 4.860378 2.834872 7.758769 7.510298 1.103633 3.115041 2.563864 7.396126 6.370666 4.482726 4.199142 5.745237 8.797888 8.401556 0.000000 4.571531 3.994101 6.573982 5.904064 2.182200 7.952158 6.778415 6.152230 3.498422 8.637796 8.123218 1.104082 2.522688 2.546802 8.621433 6.563270 5.634559 5.667746 7.125385 9.717111 8.887648 1.790584 0.000000 4.136367 2.815882 5.884782 5.225006 2.191198 7.148486 6.007540 5.641419 2.803465 7.751710 7.253421 1.103139 2.566948 3.118216 7.830190 5.848972 5.442825 4.976377 6.646254 8.785084 7.987563 1.778386 1.791920 0.000000 C10H12O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:12,8,5,10,11,6,7,3,4,9,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1/rA:24OO1C3C3CC3C3CC3C3C3CHHHHHHHHHHHH/rB:;;s1s3;;s3;s4;s3;s1s2s5;s6;s7s10;s5;s5;s5;s6;s7;s8;s8;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 2.1389471 0.5252146 0.4621354 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= 23724 LenC2= 4379 LenP2D= 15139. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 7.39D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 141 141 142 142 142 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -537.740414037539 -537.671531904518 0.068882133021 -537.885321061073 -0.213789156555 -537.884844825692 0.000476235381 -537.984253178590 -0.099408352898 -538.021706662682 -0.037453484091 -538.022004417234 -0.000297754552 -538.022134390287 -0.000129973053 -538.022140084394 -0.000005694108 -538.022194133076 -0.000054048682 -538.022193728079 0.000000404997 -538.022194446102 -0.000000718023 -538.022194473747 -0.000000027645 -538.022194526162 -0.000000052414 -538.022194527706 -0.000000001544 -538.022194527789 -0.000000000083 -538.022194527807 -0.000000000018 -538.022194528 17 5.353236289313e+02 -2.594343992797e+03 8.509510174339e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109034. IVT= 82774 IEndB= 82774 NGot= 402653184 MDV= 348068391 LenX= 348068391 LenY= 348047214 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= 10440 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652796 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56033394. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 5.87D-15 1.33D-09 XBig12= 2.13D+02 7.16D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 5.87D-15 1.33D-09 XBig12= 5.89D+01 2.14D+00. 72 vectors produced by pass 2 Test12= 5.87D-15 1.33D-09 XBig12= 2.13D-01 5.23D-02. 72 vectors produced by pass 3 Test12= 5.87D-15 1.33D-09 XBig12= 5.67D-05 6.69D-04. 44 vectors produced by pass 4 Test12= 5.87D-15 1.33D-09 XBig12= 7.81D-09 9.27D-06. 3 vectors produced by pass 5 Test12= 5.87D-15 1.33D-09 XBig12= 6.46D-13 7.11D-08. 1 vectors produced by pass 6 Test12= 5.87D-15 1.33D-09 XBig12= 3.21D-16 2.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 336 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 148.085 -3.802 112.104 8.170 1.708 71.179 234.845 -4.711 215.192 21.421 13.711 135.074 (Enter /mnt/data/applications/G09/g09/l716.exe) PT818.200S Tue Dec 5 00:01:33 2017 -18.81056 -18.76711 -10.03434 -9.96483 -9.92298 -9.91989 -9.91098 -9.90999 -9.90829 -9.90798 -9.89227 -9.89173 -1.01212 -0.94162 -0.78286 -0.72111 -0.70385 -0.67949 -0.62785 -0.60420 -0.55305 -0.54534 -0.50173 -0.45286 -0.44295 -0.43669 -0.41776 -0.40941 -0.39136 -0.37829 -0.37050 -0.36202 -0.35075 -0.34861 -0.33729 -0.32584 -0.31633 -0.31351 -0.30675 -0.30257 -0.26810 -0.23621 -0.22405 -0.21551 -0.05354 -0.03801 -0.03573 0.06011 0.08549 0.09172 0.10374 0.11166 0.12400 0.13332 0.13847 0.14236 0.15769 0.16013 0.16379 0.16538 0.16957 0.18337 0.18747 0.19163 0.19395 0.21769 0.22544 0.23963 0.25806 0.26505 0.26622 0.27983 0.28291 0.28629 0.28806 0.32661 0.33172 0.34987 0.35646 0.35890 0.36639 0.37395 0.37860 0.38333 0.40082 0.40580 0.40728 0.42630 0.42874 0.44725 0.45922 0.48146 0.49020 0.50508 0.52535 0.53278 0.58268 0.61468 0.61670 0.63551 0.64907 0.67506 0.70108 0.71318 0.73960 0.79849 0.85279 0.87443 0.88869 0.89979 0.91318 0.91792 0.94603 0.96261 0.98521 1.00701 1.04825 1.06683 1.07351 1.08095 1.10064 1.11835 1.14819 1.17405 1.19557 1.22455 1.27466 1.31117 1.36430 1.45641 1.69299 1.74154 22.29262 22.38389 22.52852 22.56342 22.57491 22.62665 22.64073 22.65324 22.67386 22.77635 41.53655 41.54568 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O C C C C C C C C C C H H H H H H H H H H H H -0.307262 -0.214133 0.332832 0.253893 -0.480708 -0.380935 -0.355199 -0.813002 0.244401 -0.234586 -0.217389 -0.657304 0.244912 0.245276 0.232726 0.247898 0.230320 0.268818 0.224374 0.227913 0.230966 0.225135 0.216567 0.234486 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O C C C C C C C C C C -0.307262 -0.214133 0.332832 0.253893 0.009480 -0.148209 -0.107301 -0.089490 0.244401 -0.006673 0.013577 0.018884 0.00000 -1.03180600e-01 -8.02191041e-02 -5.63612078e-01 1.48084620e+02 -3.80246366e+00 1.12104285e+02 8.17035998e+00 1.70832673e+00 7.11786558e+01 -15.2601 -0.0008 -0.0007 -0.0006 3.4843 10.4321 14.1657 55.2951 66.0439 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -12.1477 55.2663 65.9548 87.3916 156.7996 179.8849 189.1924 231.6970 272.3187 293.3013 319.6883 424.5195 447.6641 515.3377 519.0492 552.5095 591.2327 644.4567 709.9188 732.2298 764.2171 789.8781 808.9684 844.6611 866.6997 944.4040 983.4575 986.1997 1007.9134 1040.3305 1049.8925 1065.6226 1084.3085 1093.7788 1109.4021 1162.3360 1170.1759 1223.0909 1242.4706 1280.0638 1336.0566 1378.0713 1396.7249 1399.4293 1432.0215 1441.8412 1465.2651 1471.9943 1477.5956 1481.2042 1485.9221 1588.3905 1618.5781 1669.5817 2982.0490 2997.0995 2999.8857 3046.7172 3064.1969 3091.0631 3096.5906 3103.2743 3125.5053 3139.5716 3155.5600 3171.3927 1.9359 5.5510 3.2832 4.5835 1.3599 1.9498 1.1813 3.6182 3.8412 4.0126 4.1548 3.6804 2.9405 3.4649 4.0263 3.7648 6.4078 4.3833 3.4910 2.8035 1.6490 1.3510 4.1522 3.5848 1.4549 1.3868 1.3211 1.6138 2.0135 2.0098 1.5559 2.8060 1.6643 2.8641 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