Gaussian 09 GINC-KIMIK2154 CBGUSER 000110710 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 191.01236099999994 0 1 AuxInfo=1/0/N:10,9,12,11,7,8,5,6,2,3,4,1/E:(9,10)/CRV:3.3,4.3,6.1,8.1,11.1,12.4/rA:19P4OOO1OO1OO1CCC3C3HHHHHHH/rB:s1;s1;s1;;;;;s1;s9;s5s6s9;s7s8s10;s9;s10;s10;s2;s3;s5;s7;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24434.inp" -scrdir="/scratch/" chk=000110710.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000110710 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 31 16 16 16 16 16 16 16 12 12 12 12 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 1 2 3 5 5 6 7 7 8 9 9 9 10 10 10 2 3 4 9 16 17 11 18 11 12 19 12 10 11 13 12 14 15 1.6064 1.6065 1.4819 1.823 0.9808 0.9808 1.3566 0.9809 1.2224 1.3556 0.9809 1.2243 1.5261 1.5099 1.0967 1.5079 1.0955 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 11 12 1 1 1 10 10 11 9 9 9 12 12 14 5 5 6 7 7 8 1 1 1 1 1 1 2 3 5 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 3 4 9 4 9 9 16 17 18 19 10 11 13 11 13 13 12 14 15 14 15 15 6 9 9 8 10 10 104.3108 116.8083 101.8838 116.7944 101.8877 113.0831 119.2833 119.2806 111.9121 111.9226 111.302 111.5499 106.5002 110.3381 109.5251 107.4633 110.6741 112.3357 110.0077 107.8016 109.0971 106.7913 123.7778 111.1263 125.0939 123.3221 112.8373 123.8245 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 9 2 4 9 2 2 2 3 3 3 4 4 4 18 18 19 19 1 1 1 11 11 11 13 13 13 1 1 10 10 13 13 9 9 14 14 15 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 2 2 2 3 3 3 9 9 9 9 9 9 9 9 9 11 11 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 17 17 17 10 11 13 10 11 13 10 11 13 6 9 8 10 12 14 15 12 14 15 12 14 15 5 6 5 6 5 6 7 8 7 8 7 8 -75.7211 54.8322 178.5594 75.7018 -54.8597 -178.5816 -62.4888 173.7957 56.828 -170.0924 66.192 -50.7756 63.7166 -59.9989 -176.9666 0.2579 179.7593 0.6163 179.2032 -63.2797 176.1692 57.3543 61.1219 -59.4292 -178.2441 179.2223 58.6712 -60.1437 -174.0324 5.461 61.7084 -118.7982 -57.6502 121.8433 117.907 -63.5143 -118.8781 59.7006 -3.2673 175.3114 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 96 114 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 19 19 19 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= 4095 NPrTT= 20775 LenC2= 3849 LenP2D= 13087. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 4.02D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00074 0.00282 0.00375 0.00500 0.01036 0.02134 0.02277 0.02365 0.03411 0.04101 0.04422 0.04980 0.05109 0.05533 0.06120 0.07202 0.09104 0.09361 0.10810 0.12956 0.13363 0.14606 0.16042 0.16374 0.17992 0.18425 0.20230 0.22244 0.23449 0.24361 0.24973 0.25341 0.25683 0.30060 0.30543 0.32364 0.33997 0.34144 0.34472 0.36006 0.38162 0.44113 0.50863 0.51228 0.51259 0.51536 0.53681 0.61099 0.84259 0.91244 0.93983 RFO step: Lambda=-7.87559916D-09. 1 2 0.00031081 0.00000005 0.00000004 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 3.29013 3.23206 3.00072 3.61369 1.87185 1.90726 2.61680 1.88202 2.37549 2.62170 1.88131 2.36648 2.91084 2.87506 2.09256 2.86756 2.08675 2.08641 1.83526 2.01529 1.66674 1.98666 1.92948 2.00040 2.00879 1.94292 1.91661 1.91864 1.91890 1.97440 1.79289 1.99665 1.89870 1.86882 1.93922 1.92700 1.92753 1.89408 1.89380 1.88071 2.12675 1.94479 2.20930 2.15113 1.94810 2.18380 -1.21408 0.99094 3.09613 -1.46018 2.60045 0.31966 -2.28895 1.73825 -0.27014 2.10137 -0.15461 -2.16300 -0.17217 -2.42815 1.84665 0.07022 -3.14042 0.03931 -3.12042 -1.30501 2.87570 0.79747 0.93883 -1.16364 3.04131 3.02733 0.92486 -1.15337 2.96632 -0.24831 0.75077 -2.46387 -1.35439 1.71416 3.01345 -0.14668 -1.14790 1.97515 0.89115 -2.26899 -0.00004 0.00002 0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 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 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 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 -0.00005 0.00004 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00007 -0.00001 0.00008 0.00001 -0.00003 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00004 0.00003 -0.00003 0.00003 0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00001 0.00000 -0.00023 -0.00032 -0.00022 -0.00035 -0.00031 -0.00034 0.00039 0.00042 0.00040 0.00040 0.00043 0.00041 0.00044 0.00046 0.00044 0.00001 -0.00002 -0.00004 -0.00007 0.00001 0.00008 0.00007 0.00000 0.00006 0.00006 0.00001 0.00007 0.00007 -0.00007 -0.00011 -0.00006 -0.00009 -0.00006 -0.00009 -0.00008 -0.00011 -0.00015 -0.00018 -0.00015 -0.00018 -0.00006 0.00001 0.00001 -0.00003 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00003 -0.00001 -0.00003 0.00000 0.00004 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00005 -0.00002 0.00000 -0.00002 -0.00003 -0.00002 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00024 -0.00024 -0.00022 0.00015 0.00015 0.00019 -0.00011 -0.00008 -0.00009 -0.00015 -0.00012 -0.00013 -0.00010 -0.00007 -0.00008 0.00003 0.00001 0.00006 0.00004 0.00012 0.00013 0.00013 0.00010 0.00011 0.00011 0.00006 0.00008 0.00007 0.00006 0.00004 0.00009 0.00007 0.00012 0.00009 -0.00025 -0.00027 -0.00028 -0.00030 -0.00026 -0.00028 -0.00011 0.00005 0.00002 -0.00004 0.00000 -0.00001 0.00003 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00004 -0.00008 -0.00004 0.00007 0.00005 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00006 -0.00004 0.00000 0.00000 -0.00002 -0.00006 0.00004 -0.00002 0.00005 0.00001 0.00001 -0.00004 0.00002 0.00000 0.00001 -0.00001 -0.00047 -0.00056 -0.00045 -0.00020 -0.00016 -0.00016 0.00028 0.00034 0.00031 0.00025 0.00031 0.00028 0.00034 0.00039 0.00036 0.00004 -0.00001 0.00002 -0.00003 0.00013 0.00021 0.00021 0.00010 0.00018 0.00017 0.00007 0.00014 0.00014 -0.00001 -0.00007 0.00003 -0.00003 0.00006 0.00000 -0.00033 -0.00038 -0.00043 -0.00048 -0.00040 -0.00045 3.29001 3.23211 3.00074 3.61365 1.87185 1.90725 2.61683 1.88202 2.37547 2.62171 1.88132 2.36648 2.91085 2.87509 2.09255 2.86755 2.08675 2.08640 1.83527 2.01530 1.66679 1.98658 1.92943 2.00047 2.00883 1.94291 1.91661 1.91863 1.91889 1.97440 1.79295 1.99661 1.89870 1.86882 1.93921 1.92694 1.92757 1.89406 1.89385 1.88072 2.12676 1.94475 2.20933 2.15112 1.94811 2.18379 -1.21456 0.99038 3.09568 -1.46037 2.60028 0.31950 -2.28867 1.73859 -0.26983 2.10163 -0.15430 -2.16272 -0.17183 -2.42775 1.84701 0.07027 -3.14043 0.03933 -3.12045 -1.30488 2.87591 0.79767 0.93893 -1.16347 3.04149 3.02740 0.92500 -1.15323 2.96631 -0.24838 0.75080 -2.46390 -1.35433 1.71416 3.01312 -0.14707 -1.14833 1.97467 0.89075 -2.26944 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000008 0.001464 0.000311 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.840009e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 1 2 3 5 5 6 7 7 8 9 9 9 10 10 10 2 3 4 9 16 17 11 18 11 12 19 12 10 11 13 12 14 15 1.7411 1.7103 1.5879 1.9123 0.9905 1.0093 1.3848 0.9959 1.2571 1.3873 0.9955 1.2523 1.5403 1.5214 1.1073 1.5174 1.1043 1.1041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 11 12 1 1 1 10 10 11 9 9 9 12 12 14 5 5 6 7 7 8 1 1 1 1 1 1 2 3 5 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 3 4 9 4 9 9 16 17 18 19 10 11 13 11 13 13 12 14 15 14 15 15 6 9 9 8 10 10 105.1525 115.4679 95.4974 113.8271 110.5508 114.6146 115.0949 111.3214 109.8139 109.9302 109.9449 113.1248 102.7251 114.3994 108.7874 107.0757 111.1093 110.409 110.4394 108.5227 108.5068 107.757 121.8537 111.4281 126.5836 123.2506 111.6177 125.1228 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 9 2 4 9 2 2 2 3 3 3 4 4 4 18 18 19 19 1 1 1 11 11 11 13 13 13 1 1 10 10 13 13 9 9 14 14 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 2 2 2 3 3 3 9 9 9 9 9 9 9 9 9 11 11 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 16 16 16 17 17 17 10 11 13 10 11 13 10 11 13 6 9 8 10 12 14 15 12 14 15 12 14 15 5 6 5 6 5 6 7 8 7 8 7 -69.5619 56.7768 177.3949 -83.6619 148.9946 18.3151 -131.1474 99.5945 -15.4779 120.3997 -8.8583 -123.9308 -9.8645 -139.1226 105.805 4.0234 -179.9327 2.2524 -178.7868 -74.7716 164.7654 45.6916 53.7912 -66.6718 174.2544 173.4535 52.9905 -66.0833 169.9578 -14.2274 43.0158 -141.1694 -77.6006 98.2142 172.6582 -8.4043 -65.7699 113.1676 51.0591 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 191.01236099999994 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6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 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 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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 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 0.74218 1.22742 0.95231 1.02840 1.04614 0.10167 1.83214 1.83077 1.83415 0.16505 0.16565 0.16460 0.58988 0.57066 0.60608 0.32580 0.30770 0.19744 1.13215 0.85968 0.91987 0.94355 1.19841 1.12439 1.19616 0.46022 0.35905 0.49326 1.13216 0.85965 0.92138 0.94570 1.04946 1.20071 1.26572 0.30712 0.49569 0.50247 1.13252 0.85916 0.95372 0.99475 1.15145 1.18543 1.06550 0.44897 0.44560 0.34727 1.13226 0.85946 0.94935 0.86905 1.18732 1.07810 1.21769 0.40325 0.27875 0.42467 1.13251 0.85914 0.97868 0.84323 1.10370 1.22761 1.05919 0.36855 0.39863 0.20625 1.13229 0.85942 0.95364 0.86364 1.22957 1.07486 1.17148 0.45914 0.26768 0.37537 1.13249 0.85918 0.97577 0.83968 1.05086 1.21793 1.12836 0.33235 0.36768 0.30103 1.17411 0.81408 0.70480 0.75292 0.89775 0.88393 0.94041 0.13242 0.09454 0.23957 1.17416 0.81419 0.72399 0.65557 0.87733 0.94226 0.89635 0.10643 0.18949 0.11575 1.17454 0.81396 0.80545 0.17384 0.76731 0.84681 0.85595 0.12374 0.11582 0.07955 1.17458 0.81395 0.80999 0.20599 0.78898 0.80652 0.86966 0.15073 0.06056 0.11854 0.50444 0.15363 0.50685 0.20730 0.50878 0.20580 0.46667 0.12852 0.46770 0.12959 0.47413 0.13496 0.47630 0.13980 2.2845 1.4195 -3.3475 4.2942 -59.0485 -66.1377 -83.8337 5.9227 2.0042 3.5058 10.6248 3.5356 -14.1604 5.9227 2.0042 3.5058 30.6390 -28.5685 -7.3251 -26.1491 29.5685 14.0962 -18.4509 -0.5354 5.8894 -8.9539 -874.9569 -717.2649 -380.8835 31.4100 56.7024 57.9829 27.7414 -7.3973 -1.9382 -239.7335 -249.0270 -231.8078 9.4113 -45.9956 -32.8251 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 191.01236099999994 AuxInfo=1/0/N:10,9,12,11,7,8,5,6,2,3,4,1/E:(9,10)/CRV:3.3,4.3,6.1,8.1,11.1,12.4/rA:19P4OOO1OO1OO1CCC3C3HHHHHHH/rB:s1;s1;s1;;;;;s1;s9;s5s6s9;s7s8s10;s9;s10;s10;s2;s3;s5;s7;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 1.741061 0.000000 1.710330 2.741029 0.000000 1.587911 2.816093 2.764233 0.000000 4.115570 4.776968 4.481450 5.209927 0.000000 3.130578 3.748005 2.703688 4.550504 2.309774 0.000000 4.508980 5.963436 5.314554 4.142353 4.326827 5.257656 0.000000 3.418895 5.003275 3.561529 3.702605 3.165590 3.308409 2.323387 0.000000 1.912282 2.706664 2.979645 2.950897 2.402413 2.484871 3.752103 2.828603 0.000000 2.835325 3.896910 4.029680 3.109064 2.842540 3.693641 2.403860 2.461185 1.540350 0.000000 2.873456 3.596331 3.125321 4.141567 1.384751 1.257058 4.332705 2.779778 1.521414 2.573628 0.000000 3.376611 4.849737 4.082847 3.415620 3.211446 3.882805 1.387345 1.252285 2.521694 1.517446 2.996577 0.000000 2.411614 2.440977 3.641617 3.469711 2.780319 3.030293 4.560381 3.911474 1.107334 2.167377 2.128443 3.467320 0.000000 3.812764 4.623835 4.980684 4.169476 2.639285 4.134834 2.704203 3.113007 2.185948 1.104258 2.894410 2.141651 2.464079 0.000000 2.889769 3.843358 4.350226 2.674878 3.905821 4.558791 2.592667 3.197461 2.186203 1.104083 3.516743 2.141316 2.549497 1.783828 0.000000 2.339943 0.990543 3.049371 3.088514 5.735431 4.511698 6.698648 5.740189 3.651778 4.766484 4.508281 5.634451 3.421580 5.546683 4.593710 0.000000 2.280166 3.126072 1.009277 3.567472 3.881440 1.833608 5.456913 3.461682 2.906621 4.094660 2.559147 4.128081 3.570612 4.906543 4.643249 3.589737 0.000000 4.826119 5.460497 4.893414 6.000825 0.995922 2.390364 5.031970 3.644700 3.275302 3.789251 1.960698 3.938620 3.653575 3.588352 4.869330 6.383473 4.137940 0.000000 5.077700 6.650877 5.629269 4.663280 4.857869 5.642255 0.995549 2.416214 4.477024 3.275783 4.863011 1.964041 5.381258 3.609146 3.518195 7.344598 5.755627 5.429156 0.000000 1.0134006 0.7152155 0.5393748 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= 140 140 140 140 140 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 4095 NPrTT= 20775 LenC2= 3819 LenP2D= 12927. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 4.30D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 139 139 139 140 140 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1022.99929499699 -1023.14468392832 -0.145388931330 -1023.20818462020 -0.063500691882 -1022.46948383322 0.738700786985 -1023.52480792348 -1.055324090263 -1023.55728511651 -0.032477193037 -1023.56192277852 -0.004637662007 -1023.56243224988 -0.000509471361 -1023.56245288500 -0.000020635114 -1023.56245810533 -0.000005220330 -1023.56246512449 -0.000007019164 -1023.56246441003 0.000000714462 -1023.56246541093 -0.000001000902 -1023.56246543762 -0.000000026688 -1023.56246546309 -0.000000025469 -1023.56246546412 -0.000000001031 -1023.56246546418 -0.000000000066 -1023.56246546417 0.000000000009 -1023.56246546417 0.000000000009 -1023.56246546 19 1.021077222353e+03 -4.287925016379e+03 1.308400665453e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53090449. IVT= 81636 IEndB= 81636 NGot= 2818572288 MDV= 2766943872 LenX= 2766943872 LenY= 2766923267 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.98801362e-01 5.58483496e-01 -1.31700534e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 15 8 8 8 8 8 8 8 6 6 6 6 1 1 1 1 1 1 1 -0.031668525 -0.046430937 -0.037328171 0.018322772 0.048295003 -0.050565230 0.055459338 -0.042211875 -0.001198482 -0.033963994 0.049426989 0.104519320 -0.012882286 -0.007095018 -0.027211689 0.010513974 -0.012807555 0.034552990 0.004610102 0.026114178 -0.012936595 -0.020400480 -0.025149343 0.027378738 -0.002382553 -0.012220014 -0.020478384 -0.000036470 0.019439885 -0.009852521 0.008547626 0.012602478 -0.002941134 0.006469533 -0.000411811 -0.016044733 -0.000066306 -0.000995865 -0.006055145 0.000054404 -0.008167342 -0.000534113 0.002565769 0.003527005 -0.002449541 -0.000833130 0.006288294 -0.002116487 0.003200264 -0.004932313 0.004423272 -0.003387197 -0.006959469 0.007661947 -0.004122841 0.001687711 0.011175957 0.104519320 0.025246953 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1023.61312176827 -1023.61313219410 -0.000010425836 -1023.61313197117 0.000000222929 -1023.61313230619 -0.000000335020 -1023.61313232306 -0.000000016866 -1023.61313233337 -0.000000010313 -1023.61313233419 -0.000000000822 -1023.61313233424 -0.000000000050 -1023.61313233423 0.000000000018 -1023.61313233 9 1.019713274058e+03 -4.221197844237e+03 1.275516579498e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53090449. IVT= 81636 IEndB= 81636 NGot= 2818572288 MDV= 2766943872 LenX= 2766943872 LenY= 2766923267 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= 10153 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.506341 -18.849753 -18.832616 -18.809469 -18.799087 -18.790544 -18.786392 -18.747874 -10.086555 -10.062427 -9.976984 -9.953553 -6.476942 -4.693898 -4.693323 -4.691659 -1.060591 -1.041065 -0.981801 -0.970193 -0.961473 -0.932412 -0.882985 -0.781897 -0.687935 -0.622249 -0.587869 -0.554799 -0.511825 -0.493897 -0.477757 -0.463099 -0.449115 -0.439204 -0.422966 -0.413184 -0.386200 -0.376343 -0.373656 -0.366596 -0.353437 -0.346878 -0.319843 -0.313105 -0.297225 -0.295231 -0.278637 -0.273626 -0.258901 -0.245899 -0.241344 -0.091544 -0.072022 -0.046251 -0.002658 0.003644 0.021690 0.035650 0.045120 0.062335 0.089127 0.108622 0.118179 0.127606 0.141130 0.149513 0.173125 0.183615 0.207494 0.225226 0.232283 0.275805 0.307432 0.317897 0.341095 0.352548 0.357368 0.368442 0.388296 0.395283 0.409653 0.430077 0.445014 0.455775 0.466300 0.473185 0.497994 0.549512 0.581650 0.601386 0.605451 0.614506 0.636513 0.648540 0.672736 0.694321 0.713027 0.733871 0.755500 0.760742 0.769271 0.791405 0.800789 0.824317 0.833322 0.846009 0.881574 0.889022 0.913091 0.921711 0.931951 0.982044 1.001415 1.019858 1.044790 1.069926 1.116519 1.186554 1.325693 1.381815 1.476275 1.538355 1.603422 1.669775 1.702853 1.712747 4.630659 4.659308 4.692734 6.172550 22.317550 22.396343 22.550016 22.618392 41.394286 41.414644 41.437838 41.471585 41.496441 41.510342 41.525501 166.520868 106.133206 29.115677 29.115807 29.116889 29.118184 29.116928 29.117071 29.118906 15.958224 15.957928 15.954737 15.955501 15.607265 14.674767 14.671128 14.675507 2.505061 2.519380 2.732192 2.653012 2.845635 2.769913 2.833356 1.555918 1.692919 2.006139 2.028659 2.026323 1.646346 1.657420 1.442126 2.365827 2.054507 1.667873 1.918662 1.888863 1.893475 2.297169 2.173131 1.639852 2.271475 2.264459 2.237329 2.341590 2.423551 2.276491 2.364223 2.459315 2.436669 2.197294 2.362760 2.369188 2.286687 3.082540 2.249459 2.044504 1.619995 2.058665 1.982592 1.725046 2.045137 1.860934 2.265820 1.826811 1.595200 1.884843 2.361908 2.163477 1.493825 1.584598 2.118640 1.609322 1.940346 1.944324 1.862838 2.178146 1.828059 1.955271 2.046139 1.946787 2.441686 2.968866 2.582995 2.909882 2.553598 2.741135 2.317823 2.420780 2.590363 2.503977 2.551655 2.590574 2.419981 2.550965 2.700270 2.716807 2.629167 2.877455 2.768780 2.721894 2.669279 2.655187 2.727829 2.730830 3.149378 2.997329 2.925570 2.823460 2.915759 2.934071 2.883578 2.862006 2.734042 2.723575 2.871765 2.762954 2.746538 2.890761 3.281016 4.511339 4.920697 4.821202 4.969470 5.205644 5.137418 5.089589 11.476508 11.501665 11.515559 25.395912 57.405839 57.399179 57.403207 57.380386 105.856307 105.855484 105.853545 105.850457 105.843145 105.845980 105.841741 431.356078 1.019713274058D+03 PT3534.100S Wed Aug 9 20:35:19 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 P O O O O O O O C C C C H H H H H H H 1.311963 -0.686725 -0.680064 -0.584360 -0.399911 -0.177487 -0.387088 -0.205340 -0.634530 -0.495510 0.243027 0.200499 0.341933 0.285846 0.285418 0.404813 0.402713 0.390909 0.383893 0.00000 -18.79054 -18.78639 -18.74787 -10.08655 -10.06243 -9.97698 -9.95355 -6.47694 -4.69390 -4.69332 -4.69166 -1.06059 -1.04107 -0.98180 -0.97019 -0.96147 -0.93241 -0.88298 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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 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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 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 0.74226 1.22730 0.95395 1.02785 1.03878 0.26490 1.82928 1.83281 1.82740 0.16591 0.16399 0.16628 0.55018 0.60100 0.52816 0.33565 0.17417 0.28095 1.13238 0.85951 0.93675 0.95419 1.03162 1.24116 1.15956 0.33002 0.53240 0.51075 1.13239 0.85945 0.93956 0.95933 1.25258 1.06715 1.11259 0.54848 0.33092 0.44985 1.13273 0.85904 0.96689 1.01156 1.16465 0.95558 1.19086 0.48939 0.34956 0.48246 1.13235 0.85937 0.95438 0.88821 1.14824 1.07164 1.23128 0.36868 0.28091 0.46408 1.13251 0.85920 0.97033 0.86769 1.12050 1.22331 1.04162 0.34443 0.40290 0.31408 1.13236 0.85937 0.95496 0.88971 1.10292 1.20057 1.14474 0.32972 0.43156 0.35376 1.13255 0.85914 0.97665 0.86374 1.17955 1.06989 1.12376 0.41264 0.34318 0.27559 1.17423 0.81408 0.69877 0.78766 0.88773 0.84740 0.93053 0.13851 0.07839 0.27703 1.17421 0.81421 0.72502 0.66461 0.86079 0.94746 0.88825 0.09291 0.20770 0.13634 1.17469 0.81395 0.80997 0.21745 0.76891 0.87971 0.76221 0.06483 0.08501 0.12382 1.17468 0.81403 0.81252 0.21760 0.77426 0.74654 0.90062 0.09245 0.10861 0.11347 0.49570 0.13946 0.50206 0.20886 0.49901 0.18889 0.46890 0.13269 0.44703 0.13454 0.46689 0.13695 0.47012 0.14149 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 P O O O O O O O C C C C H H H H H H H 1.289152 -0.688341 -0.652297 -0.602717 -0.399129 -0.276571 -0.399654 -0.236689 -0.634325 -0.511510 0.299448 0.245225 0.364842 0.289077 0.312108 0.398407 0.418423 0.396165 0.388386 0.00000 -1.00473293e+00 -1.17448072e+00 -1.12748225e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5538 -2.9852 -2.8658 4.8627 -66.7062 -79.0420 -79.3515 0.5089 -6.8990 0.0843 8.3271 -4.0088 -4.3183 0.5089 -6.8990 0.0843 -49.3269 -99.5854 11.3854 -46.1300 6.0016 12.7338 -37.1366 -9.8050 1.8263 -17.1876 -1106.4907 -870.6898 -408.2853 21.5796 -86.2142 -5.6045 -6.6058 34.2068 -26.4994 -348.4929 -294.7042 -207.1628 -0.5368 -15.7398 -39.2714 0 -1023.6131323 8.778E-9 1.59E-5 6.1909657,-2.9804304,-3.2105352,0.3783842,-5.1292496,0.0626503 C01 [X(C4H7O7P1)] -1.0047329 -1.1744807 -1.1274822 @ 0.000006854 -0.000016978 -0.000064045 -0.000016837 -0.000007637 0.000040067 -0.000007793 -0.000028123 0.000027159 0.000002512 0.000007339 0.000008251 -0.000018593 -0.000004730 -0.000010646 -0.000019027 0.000019857 -0.000005973 0.000003284 0.000005145 -0.000013163 -0.000006802 0.000002529 -0.000003985 0.000007195 0.000012546 0.000002083 0.000004150 0.000004818 -0.000004167 0.000035609 -0.000013861 0.000041550 -0.000001207 0.000012146 -0.000006524 0.000002500 -0.000008343 0.000003358 0.000007442 -0.000005531 -0.000006258 0.000004190 -0.000002362 -0.000011026 0.000004731 -0.000005271 0.000005353 -0.000001634 0.000015623 0.000007009 -0.000004130 0.000002466 0.000005521 -0.000002444 0.000010367 -0.000014565 191.01236099999994 AuxInfo=1/0/N:10,9,12,11,7,8,5,6,2,3,4,1/E:(9,10)/CRV:3.3,4.3,6.1,8.1,11.1,12.4/rA:19P4OOO1OO1OO1CCC3C3HHHHHHH/rB:s1;s1;s1;;;;;s1;s9;s5s6s9;s7s8s10;s9;s10;s10;s2;s3;s5;s7;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2160 CBGUSER 000110710 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C4H7O7P)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 191.01236099999994 0 1 AuxInfo=1/0/N:10,9,12,11,7,8,5,6,2,3,4,1/E:(9,10)/CRV:3.3,4.3,6.1,8.1,11.1,12.4/rA:19P4OOO1OO1OO1CCC3C3HHHHHHH/rB:s1;s1;s1;;;;;s1;s9;s5s6s9;s7s8s10;s9;s10;s10;s2;s3;s5;s7;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3962.inp" -scrdir="/scratch/" chk=000110710-Freq.chk nprocshared=12 mem=21GB #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 000110710 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 31 16 16 16 16 16 16 16 12 12 12 12 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000161 0.000049 0.122562 0.039379 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.610968e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 902.3548400594 142 328 142 51 51 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 191.01236099999994 AuxInfo=1/0/N:10,9,12,11,7,8,5,6,2,3,4,1/E:(9,10)/CRV:3.3,4.3,6.1,8.1,11.1,12.4/rA:19P4OOO1OO1OO1CCC3C3HHHHHHH/rB:s1;s1;s1;;;;;s1;s9;s5s6s9;s7s8s10;s9;s10;s10;s2;s3;s5;s7;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 1.741062 0.000000 1.710330 2.741030 0.000000 1.587911 2.816093 2.764232 0.000000 4.115570 4.776968 4.481449 5.209927 0.000000 3.130578 3.748005 2.703688 4.550504 2.309774 0.000000 4.508980 5.963437 5.314554 4.142353 4.326827 5.257656 0.000000 3.418895 5.003275 3.561529 3.702605 3.165590 3.308410 2.323387 0.000000 1.912283 2.706664 2.979644 2.950898 2.402413 2.484871 3.752104 2.828604 0.000000 2.835326 3.896911 4.029680 3.109064 2.842541 3.693641 2.403861 2.461185 1.540350 0.000000 2.873456 3.596331 3.125321 4.141567 1.384750 1.257058 4.332706 2.779778 1.521414 2.573629 0.000000 3.376611 4.849738 4.082846 3.415620 3.211447 3.882805 1.387346 1.252284 2.521695 1.517446 2.996577 0.000000 2.411615 2.440977 3.641617 3.469711 2.780318 3.030292 4.560381 3.911474 1.107333 2.167377 2.128442 3.467320 0.000000 3.812764 4.623835 4.980683 4.169476 2.639286 4.134835 2.704203 3.113006 2.185948 1.104257 2.894410 2.141651 2.464079 0.000000 2.889769 3.843359 4.350225 2.674877 3.905821 4.558791 2.592668 3.197461 2.186203 1.104083 3.516743 2.141316 2.549497 1.783828 0.000000 2.339943 0.990542 3.049371 3.088514 5.735430 4.511697 6.698649 5.740189 3.651777 4.766485 4.508280 5.634451 3.421580 5.546683 4.593710 0.000000 2.280166 3.126073 1.009278 3.567473 3.881440 1.833608 5.456913 3.461682 2.906621 4.094661 2.559147 4.128081 3.570612 4.906543 4.643249 3.589737 0.000000 4.826118 5.460498 4.893413 6.000825 0.995921 2.390364 5.031970 3.644700 3.275302 3.789251 1.960698 3.938620 3.653574 3.588352 4.869330 6.383473 4.137940 0.000000 5.077700 6.650877 5.629268 4.663281 4.857870 5.642256 0.995548 2.416214 4.477025 3.275783 4.863012 1.964042 5.381258 3.609145 3.518195 7.344598 5.755628 5.429156 0.000000 C4H7O7P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 191.01236099999994 AuxInfo=1/0/N:10,9,12,11,7,8,5,6,2,3,4,1/E:(9,10)/CRV:3.3,4.3,6.1,8.1,11.1,12.4/rA:19P4OOO1OO1OO1CCC3C3HHHHHHH/rB:s1;s1;s1;;;;;s1;s9;s5s6s9;s7s8s10;s9;s10;s10;s2;s3;s5;s7;/rC:;;;;;;;;;;;;;;;;;;; 1.0134005 0.7152155 0.5393748 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= 4095 NPrTT= 20775 LenC2= 3819 LenP2D= 12927. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 4.30D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 139 139 139 139 139 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1023.04989236474 -1023.16818750050 -0.118295135764 -1023.18192330360 -0.013735803099 -1022.20073864960 0.981184653993 -1023.55628377478 -1.355545125173 -1023.57261953733 -0.016335762554 -1023.61090270226 -0.038283164928 -1023.61280681960 -0.001904117337 -1023.61310669094 -0.000299871342 -1023.61312528468 -0.000018593739 -1023.61312753005 -0.000002245371 -1023.61310173016 0.000025799886 -1023.61309968714 0.000002043023 -1023.61310215619 -0.000002469051 -1023.61310217000 -0.000000013813 -1023.61310220322 -0.000000033219 -1023.61310220514 -0.000000001916 -1023.61310220551 -0.000000000371 -1023.61310220553 -0.000000000021 -1023.61310220554 -0.000000000005 -1023.61310221 20 1.019713422849e+03 -4.221198127252e+03 1.275516762138e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53090681. IVT= 81868 IEndB= 81868 NGot= 2818572288 MDV= 2766943640 LenX= 2766943640 LenY= 2766923035 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= 10153 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 2818571952 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53014656. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 7.73D-15 1.67D-09 XBig12= 1.27D+02 3.67D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 7.73D-15 1.67D-09 XBig12= 5.78D+01 1.73D+00. 57 vectors produced by pass 2 Test12= 7.73D-15 1.67D-09 XBig12= 1.26D-01 8.54D-02. 57 vectors produced by pass 3 Test12= 7.73D-15 1.67D-09 XBig12= 1.42D-04 1.46D-03. 47 vectors produced by pass 4 Test12= 7.73D-15 1.67D-09 XBig12= 3.31D-08 1.51D-05. 7 vectors produced by pass 5 Test12= 7.73D-15 1.67D-09 XBig12= 3.31D-12 1.72D-07. 3 vectors produced by pass 6 Test12= 7.73D-15 1.67D-09 XBig12= 1.73D-15 5.65D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 285 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 86.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 93.783 -2.157 89.128 -4.204 3.288 76.890 152.330 -17.520 172.442 -25.392 16.485 162.892 (Enter /mnt/data/applications/G09/g09/l716.exe) PT537.800S Wed Aug 9 20:36:06 2017 -76.50634 -18.84975 -18.83262 -18.80947 -18.79908 -18.79054 -18.78638 -18.74787 -10.08655 -10.06242 -9.97698 -9.95354 -6.47694 -4.69390 -4.69332 -4.69166 -1.06059 -1.04107 -0.98180 -0.97019 -0.96147 -0.93241 -0.88298 -0.78189 -0.68794 -0.62225 -0.58787 -0.55480 -0.51182 -0.49389 -0.47775 -0.46310 -0.44912 -0.43920 -0.42297 -0.41318 -0.38620 -0.37634 -0.37365 -0.36660 -0.35343 -0.34687 -0.31984 -0.31310 -0.29722 -0.29523 -0.27863 -0.27362 -0.25890 -0.24589 -0.24134 -0.09155 -0.07202 -0.04625 -0.00267 0.00364 0.02169 0.03566 0.04514 0.06234 0.08914 0.10862 0.11818 0.12762 0.14114 0.14951 0.17313 0.18363 0.20751 0.22524 0.23229 0.27584 0.30743 0.31789 0.34113 0.35256 0.35737 0.36846 0.38832 0.39527 0.40970 0.43009 0.44503 0.45578 0.46632 0.47320 0.49800 0.54953 0.58166 0.60139 0.60545 0.61451 0.63652 0.64855 0.67275 0.69432 0.71303 0.73388 0.75550 0.76076 0.76927 0.79142 0.80078 0.82430 0.83332 0.84600 0.88158 0.88901 0.91308 0.92172 0.93195 0.98205 1.00141 1.01987 1.04477 1.06993 1.11654 1.18654 1.32569 1.38181 1.47629 1.53835 1.60340 1.66980 1.70287 1.71276 4.63066 4.65931 4.69275 6.17255 22.31756 22.39635 22.55003 22.61840 41.39429 41.41464 41.43784 41.47159 41.49644 41.51035 41.52550 166.52087 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 P O O O O O O O C C C C H H H H H H H 1.289164 -0.688386 -0.652281 -0.602696 -0.399182 -0.276567 -0.399672 -0.236749 -0.634516 -0.511426 0.299553 0.245382 0.364877 0.289056 0.312075 0.398410 0.418412 0.396156 0.388392 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 P O O O O O O O C C C C 1.289164 -0.289977 -0.233869 -0.602696 -0.003026 -0.276567 -0.011280 -0.236749 -0.269639 0.089705 0.299553 0.245382 0.00000 9.95849490e-01 1.23603434e+00 -1.06810455e+00 9.37828197e+01 -2.15681173e+00 8.91282310e+01 -4.20371807e+00 3.28765989e+00 7.68895675e+01 -12.6120 -8.0853 -0.0016 0.0001 0.0013 10.0862 18.4522 53.6379 63.9059 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 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 17.8954 53.6222 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