Gaussian 09 GINC-KIMIK2019 CBGUSER 000000724 EM64L-G09RevD.01 13-Apr-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 179.00166099999996 0 1 AuxInfo=1/0/N:9,10,11,3,6,8,4,5,7,2,1/E:(7,8)/CRV:3.3,6.1,9.1,11.4/rA:18P4OOOOOO1O1CCC3HHHHHHH/rB:s1;;s1;s1;;s1;;s2;s3s9;s6s8s10;s9;s9;s10;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24767.inp" -scrdir="/scratch/" chk=000000724.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000000724 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 31 16 16 16 16 16 16 16 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 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 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 (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 1 1 1 1 2 3 3 4 5 6 6 8 9 9 9 10 10 2 4 5 7 9 10 15 16 17 11 18 11 10 12 13 11 14 1.616 1.6171 1.617 1.5008 1.4234 1.4202 0.9727 0.9809 0.9809 1.357 0.9809 1.2227 1.523 1.0948 1.0943 1.5136 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 4 4 5 1 10 1 1 11 2 2 2 10 10 12 3 3 3 9 9 11 6 6 8 1 1 1 1 1 1 2 3 4 5 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 4 5 7 5 7 7 9 15 16 17 18 10 12 13 12 13 13 9 11 14 11 14 14 8 10 10 103.7903 102.7121 115.0861 103.3002 115.3109 114.9851 118.2856 107.8212 118.9325 118.9355 111.9119 109.826 108.4697 109.4204 109.3573 110.7251 109.0021 109.6125 108.6236 107.0658 112.9296 110.4731 107.9435 123.6238 110.9065 125.4525 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 7 2 5 7 2 4 7 1 1 1 15 15 15 18 18 2 2 2 12 12 12 13 13 13 3 3 9 9 14 14 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 2 2 2 4 4 4 5 5 5 9 9 9 10 10 10 11 11 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 16 16 16 17 17 17 10 12 13 9 11 14 8 10 3 11 14 3 11 14 3 11 14 6 8 6 8 6 8 53.0547 -54.2948 179.9942 175.8262 -77.265 49.0277 -173.8285 78.4482 -48.052 179.9954 60.53 -58.2699 54.7855 -69.0306 174.6401 -0.4928 -179.0561 -61.4099 59.8446 -179.158 57.5112 178.7657 -60.2369 177.6383 -61.1073 59.8902 -177.2152 4.2535 60.9717 -117.5596 -61.4522 120.0164 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 85 108 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 18 18 18 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= 3570 NPrTT= 18017 LenC2= 3278 LenP2D= 11080. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 4.21D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00128 0.00151 0.00242 0.00318 0.00512 0.00749 0.01598 0.02258 0.04011 0.05285 0.05730 0.05869 0.06186 0.08140 0.09946 0.11033 0.12030 0.12604 0.13526 0.13927 0.15749 0.16404 0.16848 0.17985 0.18560 0.20985 0.22233 0.23556 0.23707 0.24804 0.25477 0.30231 0.31304 0.33797 0.34340 0.34587 0.34964 0.42490 0.43924 0.47012 0.47282 0.51246 0.51276 0.51962 0.53237 0.53535 0.68416 0.93946 RFO step: Lambda=-1.42180425D-07. 1 2 3 0.00331811 0.00000877 0.00000000 0.00000444 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 3.22115 3.23915 3.27596 2.98303 2.81240 2.73864 1.88092 1.87005 1.87327 2.62116 1.88052 2.35889 2.90402 2.08674 2.08381 2.89982 2.09071 1.73359 1.86354 1.98918 1.71288 2.10174 2.02041 2.10704 1.88544 2.02420 1.99896 1.92650 1.84495 1.92407 1.90046 1.90563 1.94889 1.93773 1.95578 1.91985 1.88072 1.93461 1.87627 1.89431 2.16878 1.95000 2.16441 0.81556 -0.95597 3.07385 -2.96848 -1.07310 1.13264 -1.63804 2.85856 0.59720 2.83609 0.77880 -1.35095 1.76124 -0.39920 -2.46130 0.05002 -3.09082 -1.27365 0.87850 2.94624 0.79595 2.94810 -1.26734 2.94543 -1.18561 0.88213 -3.00339 0.13896 1.10709 -2.03375 -0.94969 2.19266 0.00009 -0.00006 0.00007 0.00002 -0.00003 0.00005 0.00005 0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 0.00002 0.00000 0.00006 -0.00004 0.00000 -0.00001 -0.00005 0.00004 -0.00002 -0.00004 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00006 0.00006 0.00004 0.00003 -0.00001 0.00001 0.00002 -0.00003 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00013 -0.00020 0.00031 -0.00033 -0.00023 0.00025 0.00012 0.00002 0.00009 0.00021 0.00004 -0.00017 -0.00009 0.00003 0.00000 0.00020 -0.00001 0.00012 0.00015 -0.00015 -0.00015 0.00026 -0.00018 0.00023 -0.00005 -0.00018 -0.00045 0.00009 0.00019 -0.00010 -0.00011 -0.00006 -0.00013 0.00021 0.00000 -0.00005 0.00008 0.00012 -0.00007 -0.00008 0.00011 -0.00013 0.00002 0.00322 0.00331 0.00354 0.00473 0.00488 0.00467 -0.00121 -0.00132 -0.00143 -0.00294 -0.00293 -0.00304 -0.00013 -0.00024 -0.00016 0.00034 0.00025 -0.00005 -0.00004 -0.00011 -0.00010 -0.00008 -0.00016 0.00003 0.00005 -0.00002 0.00073 0.00064 0.00069 0.00060 0.00075 0.00066 0.00011 0.00001 0.00009 0.00005 -0.00001 -0.00003 0.00000 0.00002 0.00000 -0.00008 -0.00002 0.00005 -0.00001 0.00000 0.00002 -0.00013 0.00001 0.00021 -0.00017 -0.00002 -0.00008 -0.00021 0.00025 -0.00019 -0.00016 -0.00016 0.00012 -0.00006 0.00010 0.00020 0.00002 -0.00010 -0.00011 -0.00009 -0.00011 -0.00014 0.00011 0.00002 0.00010 0.00003 0.00006 -0.00002 -0.00004 0.00243 0.00249 0.00231 -0.00138 -0.00153 -0.00140 0.00054 0.00039 0.00056 -0.00206 -0.00210 -0.00212 0.00079 0.00095 0.00092 -0.00004 -0.00011 0.00002 -0.00022 -0.00011 0.00027 0.00002 0.00013 0.00000 -0.00024 -0.00013 -0.00075 -0.00082 -0.00053 -0.00060 -0.00068 -0.00075 -0.00003 -0.00019 0.00040 -0.00028 -0.00024 0.00022 0.00012 0.00003 0.00009 0.00013 0.00002 -0.00012 -0.00010 0.00003 0.00002 0.00008 0.00000 0.00033 -0.00002 -0.00017 -0.00023 0.00006 0.00007 0.00005 -0.00021 -0.00034 -0.00033 0.00003 0.00029 0.00010 -0.00009 -0.00015 -0.00024 0.00011 -0.00011 -0.00019 0.00019 0.00014 0.00003 -0.00005 0.00017 -0.00014 -0.00002 0.00565 0.00579 0.00585 0.00335 0.00335 0.00327 -0.00067 -0.00093 -0.00087 -0.00500 -0.00503 -0.00517 0.00066 0.00071 0.00076 0.00030 0.00014 -0.00003 -0.00026 -0.00022 0.00016 -0.00006 -0.00003 0.00003 -0.00019 -0.00016 -0.00002 -0.00018 0.00016 0.00000 0.00007 -0.00009 3.22113 3.23896 3.27636 2.98275 2.81216 2.73886 1.88104 1.87008 1.87336 2.62129 1.88054 2.35877 2.90392 2.08677 2.08383 2.89989 2.09071 1.73392 1.86352 1.98901 1.71264 2.10180 2.02048 2.10708 1.88523 2.02386 1.99863 1.92653 1.84524 1.92416 1.90036 1.90548 1.94865 1.93784 1.95567 1.91966 1.88091 1.93475 1.87630 1.89425 2.16894 1.94986 2.16438 0.82121 -0.95017 3.07970 -2.96513 -1.06975 1.13591 -1.63871 2.85763 0.59633 2.83109 0.77377 -1.35611 1.76190 -0.39849 -2.46054 0.05031 -3.09068 -1.27368 0.87824 2.94602 0.79611 2.94804 -1.26737 2.94546 -1.18580 0.88198 -3.00341 0.13878 1.10725 -2.03374 -0.94962 2.19257 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000026 0.008486 0.003317 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.606461e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 2 3 3 4 5 6 6 8 9 9 9 10 10 2 4 5 7 9 10 15 16 17 11 18 11 10 12 13 11 14 1.7046 1.7141 1.7336 1.5786 1.4883 1.4492 0.9953 0.9896 0.9913 1.3871 0.9951 1.2483 1.5367 1.1043 1.1027 1.5345 1.1064 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 4 4 5 1 10 1 1 11 2 2 2 10 10 12 3 3 3 9 9 11 6 6 8 1 1 1 1 1 1 2 3 4 5 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 4 5 7 5 7 7 9 15 16 17 18 10 12 13 12 13 13 9 11 14 11 14 14 8 10 10 99.3274 106.773 113.9718 98.1406 120.4209 115.7609 120.7242 108.0276 115.9784 114.5319 110.3804 105.7078 110.2411 108.8882 109.1846 111.6633 111.0238 112.0581 109.9994 107.7574 110.845 107.5024 108.5358 124.2617 111.727 124.0113 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 7 2 5 7 2 4 7 1 1 1 15 15 15 18 18 2 2 2 12 12 12 13 13 13 3 3 9 9 14 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 2 2 2 4 4 4 5 5 5 9 9 9 10 10 10 11 11 10 10 10 10 10 10 10 10 10 11 11 11 11 11 9 9 9 16 16 16 17 17 17 10 12 13 9 11 14 8 10 3 11 14 3 11 14 3 11 14 6 8 6 8 6 46.728 -54.7728 176.1184 -170.0814 -61.4839 64.8954 -93.8528 163.7836 34.2168 162.4959 44.6218 -77.4035 100.9114 -22.8724 -141.0221 2.8657 -177.0909 -72.9749 50.3341 168.8071 45.6045 168.9135 -72.6135 168.7605 -67.9305 50.5425 -172.0815 7.9619 63.4316 -116.5251 -54.4134 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 179.00166099999996 AuxInfo=1/0/N:9,10,11,3,6,8,4,5,7,2,1/E:(7,8)/CRV:3.3,6.1,9.1,11.4/rA:18P4OOOOOO1O1CCC3HHHHHHH/rB:s1;;s1;s1;;s1;;s2;s3s9;s6s8s10;s9;s9;s10;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;; 0.000000 1.616010 0.000000 4.348661 2.833921 0.000000 1.617104 2.544083 5.203602 0.000000 1.616987 2.525105 4.570128 2.536291 0.000000 4.725502 3.468893 3.582621 4.515514 5.669131 0.000000 1.500786 2.630664 5.230889 2.634871 2.630026 5.669774 0.000000 5.034421 3.516887 2.700430 5.507437 5.995450 2.274660 5.607313 0.000000 2.611068 1.423427 2.405951 2.971893 2.958811 2.926259 3.923320 3.490434 0.000000 3.934063 2.411717 1.420177 4.367608 4.347186 2.366034 5.035839 2.435730 1.523041 0.000000 4.450883 2.932140 2.383408 4.714420 5.300555 1.356998 5.308984 1.222729 2.531147 1.513552 0.000000 2.842696 2.052359 2.637066 3.333333 2.547668 3.919844 4.216747 4.386533 1.094818 2.150270 3.466660 0.000000 2.839621 2.063838 3.357217 2.558993 3.311808 2.657235 4.221292 3.910884 1.094286 2.167191 2.803892 1.782207 0.000000 4.761396 3.361316 2.031865 4.990724 4.966517 2.623491 5.986027 3.109552 2.164509 1.094934 2.123873 2.493011 2.511063 0.000000 3.874073 2.416127 0.972654 4.940746 4.242880 3.852362 4.535473 2.685535 2.520399 1.951531 2.609478 2.834368 3.539267 2.835731 0.000000 2.260948 3.467310 6.161394 0.980883 2.947387 5.394292 2.919076 6.445797 3.923600 5.341479 5.671523 4.178376 3.462214 5.930489 5.872625 0.000000 2.260849 3.449806 5.522459 2.956621 0.980853 6.577964 2.907634 6.947951 3.915208 5.322930 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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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74215 1.22747 0.95175 1.02959 1.03357 0.08558 1.83186 1.83014 1.83392 0.16482 0.16581 0.16427 0.58490 0.56358 0.60985 0.31209 0.26997 0.17429 1.13221 0.85956 0.92239 0.94903 1.04033 1.31287 1.13590 0.29992 0.51198 0.37007 1.13228 0.85952 0.94440 0.89781 1.26993 1.12301 1.07689 0.45607 0.38946 0.26351 1.13215 0.85970 0.92126 0.93508 1.12493 1.16916 1.22183 0.41596 0.41896 0.49176 1.13215 0.85969 0.92139 0.93482 1.06681 1.18393 1.26523 0.34044 0.46230 0.52587 1.13228 0.85946 0.95009 0.86548 1.24145 1.02008 1.21974 0.47570 0.20785 0.43318 1.13259 0.85910 0.96256 0.97894 1.13580 1.20204 1.03977 0.44520 0.48216 0.34437 1.13251 0.85917 0.97949 0.83426 1.03821 1.29134 1.05991 0.33597 0.43621 0.22451 1.17430 0.81418 0.74781 0.61361 0.86006 1.00466 0.76764 0.04691 0.19098 0.05938 1.17432 0.81402 0.74639 0.55041 0.90803 0.79469 0.90154 0.07328 0.06834 0.14430 1.17458 0.81395 0.81247 0.20210 0.77757 0.84712 0.84314 0.15683 0.12009 0.10192 0.51436 0.21209 0.51362 0.22741 0.51352 0.21486 0.48806 0.14272 0.46406 0.12137 0.46430 0.12201 0.47569 0.13571 -3.4071 -2.0243 -5.3773 6.6799 -58.5930 -68.9209 -77.5123 -6.6188 7.3205 1.7357 9.7491 -0.5788 -9.1703 -6.6188 7.3205 1.7357 -36.4634 -31.8433 -10.6996 13.3790 -23.1416 -66.0415 24.7110 11.5602 2.7211 -9.8431 -1650.0867 -430.8991 -343.3440 -75.1202 129.9050 -61.9616 11.4931 25.1941 5.8561 -326.4947 -446.4490 -124.5492 22.1944 19.4345 11.6134 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.00166099999996 AuxInfo=1/0/N:9,10,11,3,6,8,4,5,7,2,1/E:(7,8)/CRV:3.3,6.1,9.1,11.4/rA:18P4OOOOOO1O1CCC3HHHHHHH/rB:s1;;s1;s1;;s1;;s2;s3s9;s6s8s10;s9;s9;s10;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;; 0.000000 1.704560 0.000000 4.414034 2.983219 0.000000 1.714082 2.605897 5.271731 0.000000 1.733563 2.759756 4.499162 2.604775 0.000000 4.867204 3.327672 3.668919 4.978091 5.982962 0.000000 1.578550 2.753864 5.400272 2.858324 2.806374 5.644589 0.000000 4.929912 3.327220 2.752872 5.772684 5.862764 2.330580 5.379912 0.000000 2.777159 1.488260 2.476808 3.008930 3.276333 2.966574 4.128969 3.490925 0.000000 4.021422 2.411401 1.449226 4.499213 4.484257 2.419611 5.135909 2.460855 1.536741 0.000000 4.458637 2.768567 2.444619 4.996222 5.370197 1.387058 5.218855 1.248271 2.528749 1.534517 0.000000 2.928045 2.138094 2.627582 3.134976 2.798659 4.009108 4.417939 4.355967 1.104255 2.167079 3.472891 0.000000 3.153735 2.119767 3.427085 2.791182 3.860762 2.757087 4.503755 3.991276 1.102707 2.197417 2.863876 1.819074 0.000000 4.882359 3.360879 2.074197 5.075994 5.217437 2.635532 6.113170 3.180403 2.146683 1.106358 2.158279 2.554746 2.443731 0.000000 4.449856 3.024350 0.995342 5.537074 4.712684 3.748360 5.164898 2.227772 2.980601 1.995941 2.380763 3.305264 3.941272 2.818547 0.000000 2.324513 3.527522 6.137187 0.989586 2.829364 5.947177 3.209471 6.745919 3.916837 5.432419 5.983647 3.874529 3.685656 5.970914 6.418790 0.000000 2.326995 3.260157 4.648271 3.511829 0.991290 6.536127 2.954628 6.070679 3.916685 4.909880 5.759097 3.436641 4.650633 5.715243 4.732042 3.702893 0.000000 5.402900 3.939405 4.404929 5.568440 6.673038 0.995127 5.948512 2.438853 3.846647 3.294842 1.968651 4.920524 3.635428 3.571454 4.303193 6.523275 7.183656 0.000000 1.5820746 0.5081412 0.4834944 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= 131 131 131 131 131 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 3570 NPrTT= 18017 LenC2= 3261 LenP2D= 10953. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 4.62D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 130 130 130 130 130 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -984.978437305920 -985.122094019112 -0.143656713192 -985.211428144798 -0.089334125686 -984.367254662718 0.844173482080 -985.431826742801 -1.064572080083 -985.480786330084 -0.048959587282 -985.485730485571 -0.004944155487 -985.487096826369 -0.001366340798 -985.487174149005 -0.000077322636 -985.487176674891 -0.000002525886 -985.487100180167 0.000076494724 -985.487100269622 -0.000000089455 -985.487100308605 -0.000000038983 -985.487100354339 -0.000000045734 -985.487100367294 -0.000000012955 -985.487100367671 -0.000000000377 -985.487100367711 -0.000000000040 -985.487100367718 -0.000000000008 -985.487100368 18 9.830571220651e+02 -3.942777812879e+03 1.167095800322e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779725. IVT= 72442 IEndB= 72442 NGot= 939524096 MDV= 900920624 LenX= 900920624 LenY= 900902759 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.34044462e+00 -7.96411545e-01 -2.11560515e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 15 8 8 8 8 8 8 8 6 6 6 1 1 1 1 1 1 1 0.000113081 -0.000401210 0.012455885 0.029767841 0.002845800 0.021831171 0.010352686 0.024557666 -0.005860041 0.003505870 -0.043467394 -0.040687952 -0.016139928 0.048492289 -0.032256835 -0.004687210 -0.016461770 -0.025797492 -0.036455933 -0.014895727 0.073220190 0.014851882 0.000688941 0.032707719 0.016848331 -0.000466895 -0.038720834 -0.004743357 0.001868159 0.003751152 -0.009715421 0.004135410 -0.006620037 0.000624326 0.006939798 -0.004042891 0.000831447 -0.005879538 -0.005458005 -0.001085134 0.001212196 -0.006569724 -0.006970247 -0.000382533 0.016859479 -0.000002846 -0.005603804 -0.000697240 -0.002121492 0.005473947 0.000294150 0.005026104 -0.008655333 0.005591307 0.073220190 0.019873332 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -985.524378687726 -985.524397138146 -0.000018450420 -985.524396376192 0.000000761954 -985.524397386289 -0.000001010097 -985.524397398346 -0.000000012056 -985.524397415537 -0.000000017192 -985.524397416642 -0.000000001104 -985.524397416751 -0.000000000109 -985.524397416751 0.000000000000 -985.524397416748 0.000000000003 -985.524397417 10 9.817883585024e+02 -3.894357900212e+03 1.143930508356e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779725. IVT= 72442 IEndB= 72442 NGot= 939524096 MDV= 900920624 LenX= 900920624 LenY= 900902759 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= 8778 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 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 -76.546520 -18.835924 -18.818668 -18.818323 -18.818173 -18.793195 -18.774124 -18.770734 -10.061186 -9.992226 -9.979859 -6.514940 -4.731435 -4.731258 -4.730655 -1.044146 -1.013719 -0.970258 -0.960606 -0.958204 -0.942744 -0.905057 -0.730053 -0.643633 -0.606874 -0.567786 -0.522017 -0.512657 -0.486040 -0.452380 -0.448716 -0.426090 -0.415622 -0.412198 -0.378426 -0.376311 -0.361975 -0.344938 -0.332108 -0.314344 -0.306812 -0.302902 -0.299746 -0.282105 -0.268413 -0.262300 -0.260510 -0.238718 -0.082929 -0.071265 -0.009850 -0.002198 0.016975 0.039004 0.050538 0.060649 0.065011 0.094352 0.114513 0.118525 0.122952 0.151631 0.168188 0.191714 0.200112 0.253210 0.291717 0.296102 0.300997 0.315864 0.348315 0.376852 0.380406 0.399144 0.404680 0.413514 0.448770 0.463234 0.480530 0.530909 0.565232 0.577119 0.599358 0.605882 0.614639 0.640273 0.651784 0.678251 0.702113 0.722314 0.735913 0.740686 0.763910 0.772666 0.800310 0.807190 0.820728 0.840590 0.864568 0.888197 0.910139 0.933221 0.956977 0.976744 1.002016 1.032387 1.078574 1.123359 1.130851 1.236576 1.321691 1.439977 1.510908 1.616337 1.651992 1.702121 1.757952 4.558934 4.580464 4.671994 6.117868 22.354479 22.495595 22.575394 41.352958 41.394412 41.433420 41.453797 41.487341 41.508870 41.527949 166.459706 106.133779 29.115983 29.117776 29.117912 29.117527 29.117135 29.118208 29.118670 15.956982 15.958027 15.958474 15.610452 14.677819 14.677590 14.675372 2.505531 2.498513 2.687094 2.715815 2.764413 2.700943 2.865808 1.797402 1.980162 2.148728 1.913741 1.953346 1.694154 1.822647 1.563852 2.023136 1.819779 2.145256 1.957766 2.014677 1.914574 2.339992 2.414449 2.229794 2.274880 2.317283 2.305551 2.418403 2.283564 2.290443 2.389419 2.366771 2.304589 3.174145 2.460266 2.579335 2.500155 1.635610 2.013814 1.905001 2.081913 2.139405 2.335628 1.551156 2.422433 1.510568 2.306606 1.557851 1.659225 1.592915 2.160566 2.160281 1.704879 1.680543 1.904468 2.238528 2.329414 1.914899 2.041598 2.168449 2.315495 2.479639 3.116457 2.552514 2.706654 2.743645 2.593740 2.453007 2.443635 2.445497 2.586478 2.508111 2.448024 2.500328 2.676117 2.672974 2.661636 2.817627 2.707895 2.979552 3.106823 3.057170 2.946972 2.942585 2.795715 2.803075 2.859426 2.938639 2.667785 2.627510 2.973253 2.925621 3.046719 2.943762 3.033970 4.746771 4.716936 4.838110 4.955073 5.119402 4.987952 5.225482 11.457441 11.468611 11.517585 25.391865 57.406455 57.400410 57.380005 105.858568 105.855274 105.853463 105.850563 105.847252 105.844712 105.844940 431.331787 9.817883585024D+02 PT2545.300S 2017-04-13T03:18:00.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 P O O O O O O O C C C H H H H H H H 1.424386 -0.534249 -0.412873 -0.690780 -0.692647 -0.405309 -0.582551 -0.191575 -0.279554 -0.175299 0.150240 0.273551 0.258975 0.271615 0.369213 0.414563 0.413688 0.388606 0.00000 -18.79320 -18.77412 -18.77073 -10.06119 -9.99223 -9.97986 -6.51494 -4.73143 -4.73126 -4.73066 -1.04415 -1.01372 -0.97026 -0.96061 -0.95820 -0.94274 -0.90506 -0.73005 -0.64363 -0.60687 -0.56779 -0.52202 -0.51266 -0.48604 -0.45238 -0.44872 -0.42609 -0.41562 -0.41220 -0.37843 -0.37631 -0.36197 -0.34494 -0.33211 -0.31434 -0.30681 -0.30290 -0.29975 -0.28210 -0.26841 -0.26230 -0.26051 -0.23872 -0.08293 -0.07127 -0.00985 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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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74226 1.22732 0.95370 1.02806 1.04987 0.19807 1.82894 1.82872 1.83088 0.16570 0.16603 0.16462 0.54435 0.53997 0.57665 0.30105 0.29117 0.16571 1.13242 0.85938 0.93652 0.96398 1.00137 1.29519 1.10888 0.33728 0.51773 0.38761 1.13233 0.85948 0.94535 0.90964 1.35604 1.05711 1.03180 0.53564 0.36643 0.25024 1.13235 0.85953 0.93656 0.95342 1.09648 1.23656 1.10988 0.38785 0.52637 0.44386 1.13239 0.85948 0.93972 0.95038 1.25236 1.04008 1.13854 0.53348 0.35745 0.46842 1.13235 0.85939 0.95401 0.88333 1.23255 1.02302 1.19534 0.46893 0.23375 0.42245 1.13277 0.85898 0.97412 0.99650 1.15813 1.16428 0.98052 0.47214 0.48011 0.35869 1.13256 0.85913 0.97951 0.85267 1.05968 1.25657 1.05399 0.37392 0.44036 0.21834 1.17446 0.81414 0.75361 0.61661 0.84114 0.97401 0.75957 0.05073 0.17873 0.06052 1.17438 0.81406 0.74517 0.56340 0.90662 0.76059 0.90663 0.09456 0.05341 0.12462 1.17467 0.81395 0.81291 0.23035 0.75018 0.81499 0.85936 0.15663 0.11784 0.09173 0.50873 0.23003 0.50877 0.23916 0.50841 0.23444 0.47250 0.15678 0.46619 0.12749 0.46730 0.13292 0.46935 0.13757 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 P O O O O O O O C C C H H H H H H H 1.396931 -0.540368 -0.444075 -0.682862 -0.672303 -0.405134 -0.576241 -0.226727 -0.223506 -0.143447 0.177391 0.261234 0.252066 0.257148 0.370719 0.406320 0.399776 0.393081 0.00000 -1.94170551e-01 -1.40224114e-01 -1.20602394e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4935 -0.3564 -3.0654 3.1253 -62.2452 -69.7271 -76.0272 -9.9231 4.3411 5.5001 7.0880 -0.3940 -6.6940 -9.9231 4.3411 5.5001 40.3625 -2.1215 -11.0056 20.1019 -10.0580 -28.2892 27.0521 14.7713 16.0591 -25.9086 -1852.0583 -470.3114 -392.2553 -113.0415 68.0295 -151.4833 25.5564 -1.2403 22.1023 -334.9766 -443.2554 -138.6373 70.0448 21.3806 -13.1123 0 -985.5243974 2.985E-9 3.249E-5 5.2697291,-0.2929087,-4.9768204,-7.3775943,3.2275179,4.0892206 C01 [X(C3H7O7P1)] -0.1941706 -0.1402241 -1.2060239 @ -0.000048681 -0.000051788 -0.000041312 0.000107758 -0.000034962 -0.000028766 -0.000004203 0.000082669 -0.000035428 -0.000011054 -0.000025811 0.000086630 -0.000010263 0.000046128 -0.000033244 0.000000058 0.000031194 -0.000001450 -0.000003906 -0.000021966 0.000012396 0.000008049 0.000020489 0.000016729 -0.000037681 0.000051110 0.000039487 -0.000001278 -0.000042621 -0.000043144 0.000003892 -0.000045611 -0.000004055 0.000000334 0.000002587 0.000006543 0.000007741 -0.000007268 -0.000004496 -0.000006268 0.000004229 -0.000001619 0.000001031 -0.000025413 0.000040853 -0.000007005 0.000014670 -0.000001672 -0.000001808 0.000000004 -0.000013368 0.000003284 0.000002358 0.000005917 179.00166099999996 AuxInfo=1/0/N:9,10,11,3,6,8,4,5,7,2,1/E:(7,8)/CRV:3.3,6.1,9.1,11.4/rA:18P4OOOOOO1O1CCC3HHHHHHH/rB:s1;;s1;s1;;s1;;s2;s3s9;s6s8s10;s9;s9;s10;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000000724 EM64L-G09RevD.01 13-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C3H7O7P)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 179.00166099999996 0 1 AuxInfo=1/0/N:9,10,11,3,6,8,4,5,7,2,1/E:(7,8)/CRV:3.3,6.1,9.1,11.4/rA:18P4OOOOOO1O1CCC3HHHHHHH/rB:s1;;s1;s1;;s1;;s2;s3s9;s6s8s10;s9;s9;s10;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26151.inp" -scrdir="/scratch/" chk=000000724-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000000724 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 31 16 16 16 16 16 16 16 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 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 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 (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| 0.000121 0.000036 0.113409 0.037969 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.443887e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 783.1146498423 132 304 132 48 48 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.00166099999996 AuxInfo=1/0/N:9,10,11,3,6,8,4,5,7,2,1/E:(7,8)/CRV:3.3,6.1,9.1,11.4/rA:18P4OOOOOO1O1CCC3HHHHHHH/rB:s1;;s1;s1;;s1;;s2;s3s9;s6s8s10;s9;s9;s10;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;; 0.000000 1.704560 0.000000 4.414033 2.983219 0.000000 1.714082 2.605897 5.271731 0.000000 1.733563 2.759756 4.499162 2.604774 0.000000 4.867204 3.327672 3.668919 4.978092 5.982962 0.000000 1.578551 2.753864 5.400272 2.858324 2.806375 5.644589 0.000000 4.929912 3.327220 2.752872 5.772684 5.862763 2.330580 5.379912 0.000000 2.777158 1.488260 2.476808 3.008930 3.276333 2.966574 4.128969 3.490925 0.000000 4.021421 2.411401 1.449226 4.499213 4.484257 2.419611 5.135909 2.460855 1.536741 0.000000 4.458636 2.768567 2.444619 4.996223 5.370196 1.387058 5.218855 1.248271 2.528748 1.534516 0.000000 2.928044 2.138094 2.627583 3.134976 2.798659 4.009107 4.417939 4.355967 1.104254 2.167079 3.472891 0.000000 3.153735 2.119766 3.427085 2.791182 3.860762 2.757087 4.503756 3.991276 1.102707 2.197417 2.863876 1.819074 0.000000 4.882359 3.360879 2.074197 5.075994 5.217437 2.635532 6.113170 3.180403 2.146683 1.106359 2.158279 2.554746 2.443731 0.000000 4.449856 3.024350 0.995343 5.537074 4.712684 3.748359 5.164898 2.227771 2.980601 1.995941 2.380762 3.305265 3.941272 2.818547 0.000000 2.324513 3.527521 6.137187 0.989585 2.829364 5.947176 3.209471 6.745919 3.916837 5.432419 5.983647 3.874528 3.685655 5.970913 6.418789 0.000000 2.326995 3.260157 4.648271 3.511828 0.991289 6.536126 2.954628 6.070678 3.916684 4.909880 5.759096 3.436640 4.650633 5.715242 4.732041 3.702892 0.000000 5.402900 3.939405 4.404929 5.568441 6.673039 0.995127 5.948512 2.438853 3.846647 3.294842 1.968651 4.920524 3.635429 3.571454 4.303192 6.523275 7.183656 0.000000 C3H7O7P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.00166099999996 AuxInfo=1/0/N:9,10,11,3,6,8,4,5,7,2,1/E:(7,8)/CRV:3.3,6.1,9.1,11.4/rA:18P4OOOOOO1O1CCC3HHHHHHH/rB:s1;;s1;s1;;s1;;s2;s3s9;s6s8s10;s9;s9;s10;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;; 1.5820747 0.5081412 0.4834945 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= 3570 NPrTT= 18017 LenC2= 3261 LenP2D= 10953. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 4.62D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 129 129 129 129 129 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -985.007428364121 -985.129883672001 -0.122455307880 -985.066441529566 0.063442142435 -984.388562191741 0.677879337825 -984.388504128648 0.000058063093 -980.473222468381 3.915281660267 -984.907729435115 -4.434506966734 -985.322788084471 -0.415058649355 -985.464022855034 -0.141234770563 -985.501960985492 -0.037938130458 -985.521072911867 -0.019111926375 -985.523962939055 -0.002890027188 -985.524358147339 -0.000395208284 -985.524374948908 -0.000016801569 -985.524376875826 -0.000001926918 -985.524377080011 -0.000000204184 -985.524377103243 -0.000000023232 -985.524377104032 -0.000000000789 -985.524377104198 -0.000000000165 -985.524377104228 -0.000000000030 -985.524377104217 0.000000000011 -985.524377104 21 9.817884556335e+02 -3.894358176647e+03 1.143930694067e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779941. IVT= 72658 IEndB= 72658 NGot= 939524096 MDV= 900920408 LenX= 900920408 LenY= 900902543 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= 8778 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39712822. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 7.07D-15 1.75D-09 XBig12= 1.28D+02 4.83D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 7.07D-15 1.75D-09 XBig12= 9.35D+01 2.81D+00. 54 vectors produced by pass 2 Test12= 7.07D-15 1.75D-09 XBig12= 1.75D-01 5.41D-02. 54 vectors produced by pass 3 Test12= 7.07D-15 1.75D-09 XBig12= 1.07D-04 1.22D-03. 40 vectors produced by pass 4 Test12= 7.07D-15 1.75D-09 XBig12= 1.83D-08 1.46D-05. 7 vectors produced by pass 5 Test12= 7.07D-15 1.75D-09 XBig12= 2.01D-12 1.30D-07. 2 vectors produced by pass 6 Test12= 7.07D-15 1.75D-09 XBig12= 3.96D-16 2.80D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 265 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 82.246 -2.086 73.021 -0.851 1.048 78.720 115.650 -1.317 126.350 -2.779 -1.212 171.867 (Enter /mnt/data/applications/G09/g09/l716.exe) PT500.500S 2017-04-13T03:20:16.000+02:00 -76.54652 -18.83592 -18.81867 -18.81832 -18.81816 -18.79319 -18.77413 -18.77073 -10.06118 -9.99223 -9.97986 -6.51494 -4.73143 -4.73125 -4.73065 -1.04414 -1.01372 -0.97026 -0.96060 -0.95820 -0.94275 -0.90505 -0.73005 -0.64363 -0.60687 -0.56779 -0.52201 -0.51266 -0.48604 -0.45238 -0.44871 -0.42609 -0.41562 -0.41220 -0.37842 -0.37631 -0.36197 -0.34494 -0.33210 -0.31434 -0.30681 -0.30290 -0.29975 -0.28210 -0.26841 -0.26230 -0.26051 -0.23872 -0.08293 -0.07126 -0.00984 -0.00219 0.01698 0.03901 0.05054 0.06065 0.06501 0.09434 0.11451 0.11852 0.12295 0.15163 0.16818 0.19171 0.20013 0.25322 0.29168 0.29611 0.30098 0.31587 0.34831 0.37685 0.38045 0.39918 0.40470 0.41353 0.44878 0.46323 0.48056 0.53092 0.56524 0.57713 0.59936 0.60589 0.61464 0.64027 0.65179 0.67825 0.70212 0.72233 0.73592 0.74069 0.76391 0.77267 0.80032 0.80719 0.82073 0.84059 0.86457 0.88821 0.91014 0.93322 0.95698 0.97674 1.00202 1.03238 1.07858 1.12336 1.13086 1.23657 1.32170 1.43997 1.51090 1.61635 1.65202 1.70211 1.75794 4.55893 4.58047 4.67200 6.11787 22.35448 22.49560 22.57540 41.35296 41.39442 41.43342 41.45380 41.48734 41.50887 41.52796 166.45971 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 P O O O O O O O C C C H H H H H H H 1.396918 -0.540312 -0.444084 -0.682818 -0.672289 -0.405126 -0.576262 -0.226786 -0.223842 -0.143287 0.177458 0.261303 0.252122 0.257130 0.370714 0.406320 0.399769 0.393072 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 P O O O O O O O C C C 1.396918 -0.540312 -0.073370 -0.276498 -0.272519 -0.012054 -0.576262 -0.226786 0.289584 0.113843 0.177458 0.00000 -2.37969068e-01 1.36311773e-02 -1.20619973e+00 8.22456222e+01 -2.08631890e+00 7.30212539e+01 -8.51008609e-01 1.04824990e+00 7.87196009e+01 -6.1676 -5.8025 -0.0020 -0.0019 -0.0019 7.5581 20.3551 31.5228 66.3265 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 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 20.1751 31.4093 66.3185 75.3157 120.1911 144.9090 175.1387 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