Gaussian 09 GINC-KIMIK2030 CBGUSER 000271758 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 164.11649999999997 0 1 AuxInfo=1/0/N:5,6,12,13,10,11,4,3,8,9,7,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,13.1/rA:27O1OCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s7;s2s8;s8;s9;s10;s11s12;s3;s4;s4;s5;s5;s5;s6;s6;s6;s10;s11;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28152.inp" -scrdir="/scratch/" chk=000271758.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000271758 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 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 9 10 10 11 11 12 12 13 7 9 27 4 5 6 14 7 15 16 17 18 19 20 21 22 8 9 10 11 12 23 13 24 13 25 26 1.232 1.3447 1.048 1.5471 1.5316 1.5325 1.1212 1.5051 1.1111 1.1092 1.0938 1.0956 1.0984 1.095 1.0966 1.0948 1.4712 1.4165 1.4139 1.42 1.3839 1.0915 1.3802 1.0885 1.4143 1.0871 1.0917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 9 4 4 4 5 5 6 3 3 3 7 7 15 3 3 3 17 17 18 3 3 3 20 20 21 1 1 4 7 7 9 2 2 8 8 8 12 9 9 13 10 10 13 11 11 12 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 27 5 6 14 6 14 14 7 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 4 8 8 9 10 10 8 11 11 12 23 23 13 24 24 13 25 25 12 26 26 112.6498 110.7357 109.9114 107.9224 110.9827 108.2964 108.9073 112.9687 109.5661 109.4762 108.6552 110.3336 105.5699 112.3718 111.1992 110.7021 107.4163 107.923 106.9952 111.9822 110.8686 111.8152 107.0363 107.7671 107.1134 121.2761 119.4295 119.2887 119.3679 123.1903 117.4417 123.4628 114.9485 121.5887 121.3031 119.2362 119.4607 118.9027 118.6508 122.4465 120.1581 120.5398 119.3021 120.6057 120.1708 119.2235 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 27 27 5 5 5 6 6 6 14 14 14 4 4 4 6 6 6 14 14 14 4 4 4 5 5 5 14 14 14 3 3 15 15 16 16 1 1 4 4 7 7 10 10 7 7 9 9 2 2 8 8 8 8 23 23 9 9 24 24 10 10 25 25 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 8 11 7 15 16 7 15 16 7 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 1 8 1 8 1 8 9 10 9 10 2 11 2 11 12 23 12 23 13 24 13 24 13 25 13 25 12 26 12 26 11 26 11 26 0.1458 -179.8279 71.8638 -166.848 -51.517 -165.1552 -43.867 71.464 -46.5111 74.7771 -169.8919 60.5932 -178.9555 -60.1575 -61.7649 58.6864 177.4844 178.7406 -60.8081 57.9899 -60.6596 179.867 60.407 62.176 -57.2974 -176.7574 -178.6957 61.8309 -57.6291 9.4186 -171.458 -112.3838 66.7396 132.3239 -48.5527 -0.294 179.6597 -179.4338 0.5199 0.0379 -179.9901 -179.9185 0.0536 -179.9578 0.0465 -0.0032 -179.9989 179.9174 -0.0673 -0.0569 179.9585 -0.0429 179.9799 179.9528 -0.0244 0.0094 -179.9914 179.9934 -0.0074 0.0399 -179.9593 -179.9827 0.0182 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 146 162 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 27 27 27 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= 5671 NPrTT= 28756 LenC2= 5278 LenP2D= 18024. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 6.41D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00227 0.00337 0.00347 0.00571 0.01311 0.01666 0.01937 0.01986 0.02032 0.02099 0.02101 0.02111 0.02177 0.02218 0.03115 0.03655 0.03801 0.04742 0.04875 0.05406 0.05433 0.05501 0.05539 0.05585 0.09655 0.10219 0.13216 0.14969 0.15923 0.15986 0.16000 0.16000 0.16000 0.16000 0.16002 0.16047 0.16075 0.16555 0.16871 0.17438 0.21762 0.22050 0.22519 0.23297 0.24011 0.25354 0.26605 0.28389 0.29185 0.29526 0.31396 0.31932 0.32477 0.32825 0.33518 0.33971 0.34105 0.34200 0.34261 0.34348 0.34557 0.34615 0.34675 0.35056 0.35215 0.37486 0.38803 0.39966 0.42332 0.42805 0.47045 0.49874 0.58677 0.72916 0.86483 RFO step: Lambda=-2.96906312D-07. 1 2 3 0.00190270 0.00000219 0.00000000 0.00000094 0.00000010 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 2.44498 2.59514 1.96059 2.92534 2.92361 2.92226 2.09227 2.88157 2.10008 2.09575 2.09350 2.08897 2.08494 2.09298 2.08871 2.09110 2.78364 2.73138 2.69888 2.68299 2.64897 2.06890 2.65233 2.06664 2.69164 2.06806 2.07073 1.86194 1.94238 1.91859 1.88005 1.93689 1.88229 1.90198 2.00478 1.91529 1.91251 1.87136 1.90870 1.84407 1.93447 1.93075 1.93987 1.87964 1.89581 1.88130 1.93762 1.93210 1.94851 1.87735 1.88378 1.88179 2.08684 2.08600 2.11008 2.07673 2.14120 2.06523 2.12304 2.06357 2.09657 2.11602 2.08349 2.08368 2.09246 2.06327 2.12745 2.08642 2.10007 2.09670 2.10966 2.08390 2.08963 0.00719 -3.13310 1.23204 -2.94171 -0.92428 -2.89807 -0.78864 1.22879 -0.82784 1.28159 -2.98416 1.07957 -3.11987 -1.03055 -1.06301 1.02072 3.11005 3.13810 -1.06134 1.02798 -1.06336 3.13604 1.03949 1.09292 -0.99086 -3.08742 -3.12004 1.07936 -1.01720 0.17897 -2.98735 -1.95438 1.16248 2.33731 -0.82901 -0.01044 3.12326 -3.12732 0.00638 -0.00123 3.13903 -3.13528 0.00498 -3.13535 0.00369 -0.00159 3.13745 3.13577 -0.00368 -0.00454 3.13920 -0.00222 3.14083 -3.14126 0.00179 0.00065 -3.14059 3.14002 -0.00122 0.00274 -3.13920 -3.14031 0.00094 0.00020 0.00009 -0.00010 0.00004 -0.00003 0.00003 -0.00003 0.00003 0.00000 -0.00004 0.00004 0.00003 0.00004 0.00004 0.00003 0.00002 0.00006 0.00012 -0.00009 0.00000 0.00001 0.00000 -0.00010 0.00004 0.00004 0.00001 0.00000 0.00002 -0.00005 0.00004 0.00000 0.00002 0.00000 -0.00001 -0.00009 0.00003 0.00004 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00003 0.00000 0.00001 0.00000 0.00001 -0.00005 0.00004 -0.00007 0.00002 0.00005 0.00008 -0.00001 -0.00006 -0.00004 -0.00001 0.00004 0.00003 -0.00005 0.00002 0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00002 -0.00004 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00003 0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00004 -0.00001 -0.00007 -0.00002 0.00001 -0.00001 -0.00006 0.00001 0.00001 0.00003 0.00002 0.00002 0.00003 0.00001 0.00002 0.00000 0.00010 -0.00003 -0.00005 0.00001 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00000 -0.00012 -0.00006 -0.00001 0.00001 0.00003 -0.00001 0.00005 -0.00014 0.00004 0.00007 -0.00001 -0.00003 0.00008 -0.00002 -0.00002 -0.00003 0.00003 0.00001 0.00004 -0.00001 -0.00003 -0.00001 0.00002 0.00001 0.00002 -0.00011 0.00008 0.00004 0.00007 -0.00008 0.00002 0.00007 -0.00004 -0.00003 -0.00002 0.00000 0.00003 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00002 -0.00001 -0.00005 -0.00017 -0.00025 -0.00009 -0.00019 -0.00027 -0.00010 -0.00013 -0.00021 -0.00005 -0.00007 -0.00006 -0.00004 -0.00003 -0.00002 0.00000 -0.00009 -0.00009 -0.00007 0.00005 0.00005 0.00005 -0.00002 -0.00002 -0.00002 0.00001 0.00002 0.00001 -0.00003 0.00005 0.00001 0.00009 -0.00006 0.00002 -0.00006 -0.00007 -0.00013 -0.00015 -0.00006 -0.00002 -0.00005 -0.00001 0.00002 0.00001 0.00001 -0.00001 0.00004 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00025 0.00006 -0.00007 0.00024 -0.00005 0.00012 -0.00013 0.00019 0.00002 -0.00014 0.00012 0.00010 0.00013 0.00013 0.00011 0.00007 0.00016 0.00026 -0.00010 0.00011 0.00002 -0.00001 -0.00016 0.00010 0.00014 0.00003 0.00002 0.00013 -0.00024 0.00031 -0.00013 0.00013 -0.00019 0.00011 -0.00028 0.00005 0.00012 -0.00007 0.00001 0.00021 0.00005 0.00013 -0.00002 0.00004 -0.00015 -0.00005 0.00000 0.00015 -0.00016 0.00000 0.00001 0.00000 0.00010 -0.00028 0.00017 -0.00043 0.00019 0.00024 0.00017 0.00011 -0.00028 -0.00013 -0.00006 0.00020 0.00013 -0.00028 0.00015 0.00003 0.00014 -0.00017 0.00002 0.00012 -0.00013 0.00019 0.00031 -0.00214 -0.00240 -0.00204 -0.00192 -0.00217 -0.00182 -0.00170 -0.00195 -0.00160 -0.00040 -0.00024 -0.00023 -0.00072 -0.00056 -0.00055 -0.00081 -0.00065 -0.00064 0.00035 0.00024 0.00025 0.00035 0.00025 0.00026 0.00027 0.00017 0.00017 0.00223 0.00188 0.00241 0.00205 0.00219 0.00184 -0.00013 -0.00036 0.00022 -0.00001 0.00010 -0.00002 0.00031 0.00019 0.00007 -0.00004 -0.00016 -0.00027 -0.00021 -0.00014 -0.00009 -0.00002 0.00003 -0.00001 0.00014 0.00010 -0.00004 0.00005 -0.00012 -0.00003 0.00008 -0.00001 0.00012 0.00003 0.00034 0.00010 -0.00008 0.00017 -0.00007 0.00013 -0.00013 0.00012 0.00003 -0.00013 0.00015 0.00012 0.00015 0.00015 0.00013 0.00009 0.00016 0.00036 -0.00013 0.00006 0.00003 0.00000 -0.00018 0.00013 0.00014 0.00004 0.00003 0.00001 -0.00030 0.00029 -0.00012 0.00016 -0.00019 0.00015 -0.00042 0.00009 0.00019 -0.00008 -0.00002 0.00030 0.00003 0.00011 -0.00004 0.00006 -0.00015 -0.00001 -0.00001 0.00012 -0.00017 0.00002 0.00002 0.00002 -0.00001 -0.00020 0.00021 -0.00036 0.00011 0.00025 0.00024 0.00007 -0.00030 -0.00016 -0.00007 0.00022 0.00014 -0.00029 0.00014 0.00004 0.00013 -0.00017 0.00002 0.00009 -0.00011 0.00017 0.00025 -0.00231 -0.00264 -0.00213 -0.00211 -0.00244 -0.00192 -0.00183 -0.00216 -0.00165 -0.00047 -0.00030 -0.00027 -0.00074 -0.00058 -0.00055 -0.00090 -0.00074 -0.00071 0.00039 0.00029 0.00030 0.00033 0.00023 0.00023 0.00028 0.00018 0.00018 0.00220 0.00192 0.00242 0.00215 0.00213 0.00185 -0.00019 -0.00043 0.00008 -0.00015 0.00004 -0.00004 0.00026 0.00018 0.00009 -0.00004 -0.00015 -0.00027 -0.00017 -0.00010 -0.00009 -0.00002 0.00002 -0.00002 0.00015 0.00011 -0.00004 0.00005 -0.00011 -0.00003 0.00007 -0.00001 0.00012 0.00003 2.44532 2.59524 1.96050 2.92551 2.92353 2.92239 2.09214 2.88169 2.10011 2.09562 2.09365 2.08909 2.08509 2.09314 2.08884 2.09119 2.78380 2.73173 2.69875 2.68305 2.64901 2.06890 2.65215 2.06677 2.69179 2.06810 2.07076 1.86195 1.94208 1.91888 1.87993 1.93705 1.88210 1.90213 2.00436 1.91538 1.91270 1.87127 1.90868 1.84436 1.93450 1.93086 1.93982 1.87970 1.89567 1.88129 1.93761 1.93222 1.94834 1.87737 1.88380 1.88181 2.08683 2.08580 2.11029 2.07637 2.14131 2.06548 2.12328 2.06364 2.09627 2.11586 2.08342 2.08390 2.09260 2.06298 2.12760 2.08646 2.10020 2.09652 2.10968 2.08399 2.08952 0.00736 -3.13284 1.22973 -2.94436 -0.92641 -2.90018 -0.79108 1.22687 -0.82967 1.27943 -2.98581 1.07911 -3.12017 -1.03082 -1.06376 1.02015 3.10950 3.13720 -1.06208 1.02727 -1.06297 3.13633 1.03978 1.09325 -0.99063 -3.08718 -3.11976 1.07954 -1.01701 0.18117 -2.98543 -1.95196 1.16463 2.33944 -0.82715 -0.01064 3.12284 -3.12724 0.00623 -0.00119 3.13899 -3.13502 0.00516 -3.13526 0.00365 -0.00174 3.13717 3.13560 -0.00378 -0.00463 3.13918 -0.00220 3.14081 -3.14111 0.00190 0.00062 -3.14054 3.13991 -0.00125 0.00282 -3.13921 -3.14019 0.00097 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000203 0.000035 0.007392 0.001903 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.870378e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 9 10 10 11 11 12 12 13 7 9 27 4 5 6 14 7 15 16 17 18 19 20 21 22 8 9 10 11 12 23 13 24 13 25 26 1.2938 1.3733 1.0375 1.548 1.5471 1.5464 1.1072 1.5249 1.1113 1.109 1.1078 1.1054 1.1033 1.1076 1.1053 1.1066 1.473 1.4454 1.4282 1.4198 1.4018 1.0948 1.4036 1.0936 1.4244 1.0944 1.0958 -DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 9 4 4 4 5 5 6 3 3 3 7 7 15 3 3 3 17 17 18 3 3 3 20 20 21 1 1 4 7 7 9 2 2 8 8 8 12 9 9 13 10 10 13 11 11 12 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 27 5 6 14 6 14 14 7 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 4 8 8 9 10 10 8 11 11 12 23 23 13 24 24 13 25 25 12 26 26 106.6815 111.29 109.9271 107.719 110.9755 107.8474 108.9756 114.8654 109.7382 109.5786 107.2209 109.3605 105.6572 110.8372 110.6238 111.1464 107.6956 108.6222 107.7904 111.0172 110.7011 111.6415 107.5642 107.9329 107.8187 119.5673 119.5192 120.8985 118.9879 122.6817 118.3289 121.6412 118.2339 120.1248 121.2389 119.375 119.3859 119.8892 118.2167 121.894 119.5429 120.3251 120.1319 120.8744 119.3986 119.727 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 27 27 5 5 5 6 6 6 14 14 14 4 4 4 6 6 6 14 14 14 4 4 4 5 5 5 14 14 14 3 3 15 15 16 16 1 1 4 4 7 7 10 10 7 7 9 9 2 2 8 8 8 8 23 23 9 9 24 24 10 10 25 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 8 11 7 15 16 7 15 16 7 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 1 8 1 8 1 8 9 10 9 10 2 11 2 11 12 23 12 23 13 24 13 24 13 25 13 25 12 26 12 26 11 26 11 0.4119 -179.5133 70.5909 -168.5477 -52.9572 -166.0472 -45.1858 70.4047 -47.4317 73.4297 -170.9798 61.8551 -178.7555 -59.0462 -60.9063 58.4832 178.1925 179.8001 -60.8104 58.8988 -60.9261 179.6818 59.5581 62.6198 -56.7722 -176.8959 -178.7653 61.8426 -58.2811 10.254 -171.1626 -111.9778 66.6055 133.9181 -47.4986 -0.5984 178.9498 -179.1824 0.3658 -0.0706 179.8532 -179.6386 0.2852 -179.6423 0.2115 -0.0913 179.7625 179.6663 -0.2108 -0.26 179.8628 -0.1272 179.9564 -179.981 0.1026 0.0374 -179.9426 179.9099 -0.0701 0.1571 -179.8629 -179.9263 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11649999999997 AuxInfo=1/0/N:5,6,12,13,10,11,4,3,8,9,7,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,13.1/rA:27O1OCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s7;s2s8;s8;s9;s10;s11s12;s3;s4;s4;s5;s5;s5;s6;s6;s6;s10;s11;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.548917 0.000000 2.780734 5.235454 0.000000 2.389269 4.387389 1.547119 0.000000 3.158062 5.469329 1.531600 2.533239 0.000000 4.251309 6.662012 1.532469 2.521298 2.524917 0.000000 1.232006 2.883913 2.544864 1.505119 3.146632 3.861728 0.000000 2.337393 2.432145 3.910404 2.568329 4.429408 5.084073 1.471189 0.000000 2.775904 1.344745 5.032535 3.861403 5.397079 6.331147 2.492941 1.416474 0.000000 3.635437 3.679975 4.510053 2.984354 5.104947 5.380047 2.537916 1.413924 2.418994 0.000000 4.195701 2.331425 6.337649 5.044097 6.692988 7.557128 3.809623 2.475864 1.419976 2.812248 0.000000 4.776085 4.128668 5.892040 4.368143 6.422819 6.740247 3.802485 2.438740 2.786702 1.383851 2.427533 0.000000 4.997595 3.596983 6.681407 5.231089 7.115094 7.716894 4.299527 2.829043 2.411605 2.425245 1.380217 1.414300 0.000000 2.492629 5.018826 1.121238 2.172183 2.163609 2.172372 2.677972 4.127413 5.052076 4.959172 6.425254 6.314957 6.944187 0.000000 3.051562 4.838981 2.186226 1.111129 3.482462 2.637463 2.137730 2.888862 4.200148 3.028094 5.262510 4.343491 5.306005 2.602810 0.000000 3.172869 4.865345 2.183637 1.109215 2.707184 2.856512 2.157777 2.788362 4.146956 2.799663 5.160950 4.115380 5.134412 3.089485 1.768219 0.000000 3.868836 5.956223 2.194875 2.812096 1.093806 2.816810 3.585063 4.643746 5.697616 5.068462 6.873311 6.324958 7.127349 3.098224 3.756962 2.531141 0.000000 3.926613 6.295827 2.181660 3.495786 1.095577 2.775731 4.115154 5.460743 6.363471 6.184120 7.694214 7.510045 8.178100 2.512616 4.332785 3.736461 1.764670 0.000000 2.577041 4.680989 2.177577 2.785520 1.098442 3.483537 2.833005 4.040414 4.776234 4.926783 6.083275 6.168030 6.663135 2.488168 3.840579 3.028131 1.772701 1.763623 0.000000 4.844607 7.117629 2.191772 2.792268 2.815077 1.095037 4.252319 5.296177 6.627587 5.350606 7.753172 6.654607 7.750944 3.102597 2.932339 2.689333 2.666158 3.162372 3.830139 0.000000 4.866524 7.375494 2.179050 3.485597 2.760462 1.096596 4.694758 6.013468 7.187594 6.416064 8.470564 7.787085 8.715855 2.525205 3.678796 3.841306 3.140603 2.558969 3.763670 1.762172 0.000000 4.548940 6.855995 2.189540 2.787653 3.488481 1.094827 4.097634 5.219416 6.472057 5.428804 7.647036 6.747259 7.750525 2.511170 2.450330 3.272886 3.837398 3.774561 4.336702 1.769017 1.762880 0.000000 3.986664 4.585481 4.127876 2.614297 4.816215 4.733693 2.766479 2.167538 3.411940 1.091540 3.903697 2.142974 3.412683 4.746877 2.512636 2.205769 4.659261 5.877915 4.872262 4.558604 5.807149 4.754042 0.000000 4.824004 2.522960 7.195430 5.990641 7.479813 8.481962 4.656777 3.446252 2.164119 3.900282 1.088519 3.430348 2.168404 7.185113 6.240148 6.164980 7.715831 8.434129 6.770039 8.733915 9.351110 8.582339 4.991809 0.000000 5.743280 5.215078 6.537330 5.002963 7.095245 7.205029 4.685973 3.425165 3.873695 2.150714 3.402866 1.087064 2.164910 7.059160 4.865007 4.599749 6.878330 8.184809 6.951281 6.987472 8.280193 7.165147 2.473117 4.321783 0.000000 6.069431 4.476784 7.758670 6.292763 8.175368 8.759348 5.391229 3.920593 3.409110 3.406250 2.147437 2.167897 1.091733 8.032798 6.324123 6.141842 8.141970 9.243281 7.715035 8.750187 9.772533 8.769108 4.301781 2.513031 2.479332 0.000000 1.692232 1.048007 4.466821 3.866282 4.678361 5.933219 2.402355 2.538449 1.998023 3.936047 3.254717 4.679064 4.403572 4.137478 4.406803 4.485919 5.295709 5.420799 3.879682 6.483199 6.555373 6.174092 4.664907 3.563190 5.754235 5.364569 0.000000 1.6789986 0.4344985 0.3651112 -9.91777 -9.91733 -9.90757 -9.90680 -9.90643 -9.90419 -9.87991 -9.87395 -0.99924 -0.96855 -0.79110 -0.74172 -0.70938 -0.68062 -0.65297 -0.61587 -0.58987 -0.55549 -0.53626 -0.49798 -0.47055 -0.46724 -0.42940 -0.42809 -0.41763 -0.40163 -0.39402 -0.38581 -0.37699 -0.36260 -0.34340 -0.33908 -0.33632 -0.33161 -0.32337 -0.30257 -0.29862 -0.29332 -0.28884 -0.28136 -0.24343 -0.21803 -0.20282 -0.09373 -0.03470 -0.00488 0.07181 0.08293 0.10016 0.11115 0.11639 0.11851 0.11980 0.13343 0.13549 0.14535 0.14884 0.15866 0.17042 0.17562 0.17708 0.19644 0.20146 0.20688 0.21176 0.21413 0.22916 0.24530 0.25150 0.26110 0.26396 0.27275 0.28197 0.28892 0.29660 0.30245 0.31529 0.32712 0.32888 0.34184 0.35374 0.35879 0.36793 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135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.78151 -18.77123 -9.99743 -9.97760 -9.91815 -9.91777 -9.91733 -9.90757 -9.90680 -9.90643 -9.90419 -9.87991 -9.87395 -0.99924 -0.96855 -0.79110 -0.74172 -0.70938 -0.68062 -0.65297 -0.61587 -0.58987 -0.55549 -0.53626 -0.49798 -0.47055 -0.46724 -0.42940 -0.42809 -0.41763 -0.40163 -0.39402 -0.38581 -0.37699 -0.36260 -0.34340 -0.33908 -0.33632 -0.33161 -0.32337 -0.30257 -0.29862 -0.29332 -0.28884 -0.28136 -0.24343 -0.21803 -0.20282 -0.09373 -0.03470 -0.00488 0.07181 0.08293 0.10016 0.11115 0.11639 0.11851 0.11980 0.13343 0.13549 0.14535 0.14884 0.15866 0.17042 0.17562 0.17708 0.19644 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13238 0.85932 0.95931 0.87149 1.32783 1.08465 1.01022 0.46026 0.20329 0.37552 1.13224 0.85950 0.94292 0.89085 1.16593 1.06262 1.24556 0.34321 0.27328 0.49467 1.17432 0.81418 0.72267 0.54947 0.83865 0.88569 0.88878 0.02388 0.04250 0.08765 1.17424 0.81408 0.72365 0.66800 0.87912 0.89725 0.91798 0.08772 0.16167 0.21619 1.17422 0.81430 0.72607 0.68385 0.92907 0.91946 0.87393 0.24301 0.21881 0.14547 1.17423 0.81428 0.72578 0.69159 0.90187 0.89824 0.91975 0.19437 0.18337 0.22532 1.17455 0.81369 0.79314 0.29872 0.95356 0.86918 0.67318 -0.00159 0.04293 0.16357 1.17420 0.81386 0.74285 0.45432 0.90015 0.91709 0.84593 -0.05633 -0.17775 0.26075 1.17444 0.81382 0.77855 0.31674 0.96825 0.80026 0.77257 0.00956 0.04072 0.17702 1.17436 0.81395 0.75393 0.55447 0.94930 0.92424 0.75103 0.06376 0.11041 0.23463 1.17432 0.81406 0.75154 0.53265 0.91207 0.94220 0.78864 0.11907 0.08521 0.24237 1.17433 0.81412 0.74869 0.52527 0.91565 0.93614 0.78657 -0.00957 0.14583 0.24799 1.17442 0.81409 0.76032 0.51152 0.94710 0.92520 0.73643 0.13144 -0.04262 0.22954 0.50842 0.26564 0.50590 0.25039 0.50797 0.26103 0.51553 0.28204 0.51521 0.26692 0.51305 0.23674 0.51535 0.27726 0.51462 0.26112 0.51613 0.26840 0.52005 0.23569 0.51257 0.22473 0.51917 0.24756 0.51753 0.24734 0.42847 0.17287 -0.4232 2.9594 0.3319 3.0079 -71.8419 -78.7756 -80.2850 2.0381 0.6044 0.0443 5.1256 -1.8081 -3.3175 2.0381 0.6044 0.0443 57.2110 10.7840 -22.1039 9.7280 8.8901 -4.4672 0.3463 -2.7603 -2.8516 1.2266 -2962.6914 -728.3647 -225.5798 70.0995 92.4380 60.0595 -6.8162 89.5158 -13.1525 -660.7951 -597.8249 -164.2072 -0.4518 34.0474 -2.7976 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11649999999997 AuxInfo=1/0/N:5,6,12,13,10,11,4,3,8,9,7,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,13.1/rA:27O1OCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s7;s2s8;s8;s9;s10;s11s12;s3;s4;s4;s5;s5;s5;s6;s6;s6;s10;s11;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.520280 0.000000 2.836945 5.256769 0.000000 2.438488 4.406912 1.548022 0.000000 3.208163 5.489852 1.547105 2.555205 0.000000 4.322404 6.698124 1.546395 2.533668 2.549060 0.000000 1.293826 2.882152 2.589732 1.524861 3.199106 3.912760 0.000000 2.392055 2.461224 3.959378 2.608058 4.489131 5.138117 1.473041 0.000000 2.814431 1.373287 5.097976 3.919179 5.467782 6.406558 2.514482 1.445382 0.000000 3.704476 3.737975 4.557409 3.029143 5.170934 5.425632 2.545881 1.428184 2.467380 0.000000 4.233782 2.397174 6.392676 5.090599 6.758229 7.618141 3.818402 2.482893 1.419777 2.835824 0.000000 4.857974 4.214802 5.957641 4.430841 6.508187 6.801888 3.827712 2.466007 2.841995 1.401777 2.459780 0.000000 5.061088 3.681815 6.744258 5.287644 7.193934 7.780025 4.317369 2.844819 2.443723 2.441874 1.403552 1.424356 0.000000 2.545012 5.043284 1.107181 2.159976 2.160867 2.175004 2.726510 4.177754 5.119786 5.003615 6.484665 6.378983 7.009066 0.000000 3.082022 4.844614 2.189382 1.111315 3.507625 2.658662 2.136262 2.910782 4.241056 3.060239 5.292905 4.393376 5.347700 2.585771 0.000000 3.224947 4.889783 2.185611 1.109024 2.740867 2.858813 2.162493 2.814666 4.199802 2.829973 5.200976 4.165841 5.181262 3.077865 1.769238 0.000000 3.932286 5.993153 2.200040 2.830162 1.107834 2.815452 3.632747 4.702259 5.775073 5.129286 6.943325 6.406100 7.206325 3.092860 3.779846 2.559858 0.000000 3.979995 6.324778 2.195521 3.518152 1.105437 2.791724 4.177667 5.529984 6.444509 6.257316 7.771459 7.603847 8.267858 2.509351 4.354821 3.773014 1.787112 0.000000 2.621502 4.699443 2.200538 2.810432 1.103304 3.515300 2.887204 4.101364 4.844787 4.995583 6.149488 6.256770 6.744697 2.503584 3.864217 3.063636 1.795881 1.784533 0.000000 4.907495 7.141891 2.201490 2.798487 2.831816 1.107559 4.284295 5.330925 6.686024 5.376463 7.794662 6.695234 7.793003 3.104246 2.960665 2.678376 2.646579 3.180301 3.848537 0.000000 4.938098 7.414386 2.195773 3.503034 2.779146 1.105298 4.755523 6.076280 7.269941 6.471066 8.540397 7.858579 8.788800 2.533842 3.703957 3.853163 3.136790 2.564567 3.792753 1.785280 0.000000 4.621512 6.893915 2.208616 2.796406 3.521888 1.106564 4.144369 5.267015 6.543474 5.462224 7.701418 6.794744 7.802576 2.525618 2.462093 3.265719 3.845909 3.800992 4.378009 1.790501 1.787375 0.000000 4.058058 4.636078 4.169644 2.657550 4.880159 4.771792 2.775371 2.184557 3.461915 1.094815 3.930613 2.160951 3.433115 4.780356 2.550260 2.235387 4.715180 5.946360 4.937584 4.579655 5.854366 4.777155 0.000000 4.863934 2.598210 7.260024 6.044207 7.552734 8.553084 4.676622 3.462461 2.163334 3.929232 1.093617 3.461705 2.188136 7.257349 6.276149 6.212194 7.794672 8.520778 6.844193 8.784379 9.431717 8.647747 5.024045 0.000000 5.830857 5.308988 6.600961 5.066516 7.181900 7.261071 4.713923 3.457380 3.936325 2.170654 3.447449 1.094370 2.188932 7.119110 4.919270 4.651806 6.959024 8.278564 7.041970 7.023204 8.345829 7.204331 2.491563 4.365321 0.000000 6.132149 4.558386 7.827972 6.357530 8.260412 8.830460 5.413127 3.940599 3.434224 3.432702 2.163480 2.185731 1.095784 8.102148 6.376392 6.199780 8.229208 9.339112 7.800618 8.801824 9.852784 8.828808 4.334862 2.519402 2.517091 0.000000 1.578817 1.037497 4.399380 3.762656 4.627067 5.875804 2.285856 2.440862 1.944296 3.858206 3.244545 4.640099 4.387768 4.098318 4.285321 4.380364 5.247083 5.397029 3.844294 6.402856 6.516845 6.116454 4.574621 3.603185 5.717821 5.357896 0.000000 1.6264846 0.4273020 0.3576154 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= 155 155 155 155 155 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 5671 NPrTT= 28756 LenC2= 5270 LenP2D= 17952. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 6.87D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 155 155 155 155 155 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -576.976078298947 -577.083372584982 -0.107294286035 -577.214733375246 -0.131360790264 -576.756747511626 0.457985863620 -577.222675696029 -0.465928184403 -577.270423473782 -0.047747777753 -577.270940198910 -0.000516725128 -577.271005742122 -0.000065543212 -577.271009577506 -0.000003835383 -577.271012271591 -0.000002694085 -577.270969049503 0.000043222088 -577.270969193858 -0.000000144355 -577.270969141481 0.000000052377 -577.270969239392 -0.000000097911 -577.270969240316 -0.000000000924 -577.270969240449 -0.000000000133 -577.270969240483 -0.000000000034 -577.270969240469 0.000000000015 -577.270969240 18 5.749454464222e+02 -2.890539610670e+03 9.657821586161e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 939524096 MDV= 860533064 LenX= 860533064 LenY= 860507659 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.66488363e-01 1.16431380e+00 1.30592747e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.020154474 -0.073508227 -0.011079524 -0.021496726 -0.039230692 -0.005731227 0.001437142 -0.001212372 -0.007634026 -0.012177154 0.005322054 -0.000200832 0.001957976 -0.008618730 0.000045925 -0.003532708 -0.001632978 -0.001799668 0.024717083 0.060021282 0.008726641 -0.004300497 0.005188144 0.000913902 0.013161989 0.000876868 0.000334138 -0.010682714 0.006577083 0.000623960 -0.004371894 -0.007437179 -0.001049360 0.007789661 0.009442186 0.001238592 0.009762600 0.011193806 0.001624305 0.000955611 0.005642124 0.006114301 0.001219200 -0.000741080 -0.000009298 0.000327167 -0.000747074 -0.000432480 0.000762040 0.007585467 0.005071922 -0.006308248 -0.002307254 -0.000166168 0.002426518 -0.002782772 0.000974416 0.001680099 0.005554254 0.005751029 -0.005513161 -0.002801350 0.000645300 0.001398715 0.003164324 -0.007029468 -0.001149203 0.001914729 0.000094494 0.001167595 -0.002994474 -0.000369760 0.000603606 0.005208477 0.000716421 0.002860748 0.000262792 0.000108442 0.017459030 0.016060590 0.002518023 0.073508227 0.013344216 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -577.281075358048 -577.281110865039 -0.000035506991 -577.281106465179 0.000004399860 -577.281111407955 -0.000004942776 -577.281111543328 -0.000000135373 -577.281111553016 -0.000000009689 -577.281111554306 -0.000000001290 -577.281111554357 -0.000000000051 -577.281111554363 -0.000000000005 -577.281111554 9 5.743585789641e+02 -2.873615494807e+03 9.576286014393e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 939524096 MDV= 860533064 LenX= 860533064 LenY= 860507659 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.779091 -18.774057 -10.003765 -9.983275 -9.929505 -9.927296 -9.926587 -9.916214 -9.914113 -9.913769 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0.826451 0.844624 0.897364 0.931404 0.942341 0.960137 0.965175 0.976826 0.999417 1.007411 1.035015 1.050536 1.066110 1.078681 1.088333 1.113337 1.127156 1.132577 1.148309 1.170793 1.189281 1.218579 1.265197 1.300319 1.331048 1.432944 1.457635 1.655918 1.754924 22.286787 22.495391 22.525826 22.558116 22.578324 22.637927 22.641280 22.657561 22.678576 22.697369 22.761604 41.531571 41.545159 29.115770 29.117042 15.956063 15.955922 15.952647 15.954591 15.956148 15.955449 15.954206 15.955295 15.959748 15.957031 15.957031 2.446843 2.701579 1.556954 1.417381 1.594431 1.735603 1.515342 1.341675 1.582595 1.582634 1.534482 1.344315 1.709353 1.284139 1.563415 1.042760 1.302428 1.213089 1.537391 1.141787 1.334862 1.344671 1.512087 1.174126 1.448974 1.371571 1.434763 1.974444 1.445561 1.348117 1.317739 1.163502 1.298332 2.431693 1.683709 1.831429 1.575327 1.661213 1.188930 1.405634 1.347919 1.768023 1.322109 1.106235 1.187382 1.289628 1.320602 1.106707 1.286731 1.221660 1.426823 1.341627 1.061532 1.243581 1.493318 1.418037 1.313883 1.399927 1.552673 1.391772 1.497249 1.475132 1.408542 1.309233 1.644744 1.408445 1.467366 1.615384 1.428451 1.401584 1.379853 1.503091 1.796430 1.715614 2.045281 1.526932 1.817644 1.677661 1.918795 1.817426 2.054657 2.014530 2.094001 2.156917 2.182409 2.257440 1.964031 2.333290 1.820089 2.138249 1.839209 2.361201 2.000339 2.011526 2.180078 3.249733 2.476034 2.050398 2.808850 2.565417 2.540945 2.477378 2.332436 2.350804 2.952260 2.825546 2.924907 3.014835 3.006805 2.956550 2.859266 2.803992 2.952712 2.670421 2.648977 2.905196 2.848237 2.649005 2.926771 2.639962 2.611844 2.561830 2.724048 3.018981 2.633320 2.653372 2.705114 2.848567 2.875395 2.890842 5.254059 5.130784 57.411410 57.410672 57.413972 57.405051 57.402361 57.397337 57.398182 57.393890 57.376694 57.394729 57.380079 105.843151 105.846253 5.743585789641D+02 PT1255.900S 2018-03-15T12:21:23.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O C C C C C C C C C C C H H H H H H H H H H H H H H -0.284264 -0.410769 -0.027787 -0.539900 -0.728210 -0.728797 0.219070 0.124932 0.148072 -0.330073 -0.362114 -0.285019 -0.187459 0.225943 0.243717 0.231000 0.202428 0.217870 0.250217 0.207392 0.224267 0.215469 0.244258 0.262703 0.233278 0.235122 0.398652 0.00000 -9.92730 -9.92659 -9.91621 -9.91411 -9.91377 -9.90674 -9.88561 -9.87807 -0.98119 -0.94965 -0.78893 -0.73977 -0.70891 -0.68287 -0.65147 -0.61306 -0.59059 -0.55507 -0.53444 -0.49936 -0.47053 -0.46602 -0.42934 -0.42632 -0.41376 -0.40167 -0.39215 -0.38394 -0.37380 -0.35897 -0.34516 -0.34036 -0.33622 -0.33132 -0.32087 -0.30317 -0.30157 -0.29530 -0.28908 -0.28260 -0.24499 -0.22223 -0.20712 -0.10578 -0.04094 -0.01540 0.07099 0.07836 0.09972 0.10110 0.11250 0.11615 0.11971 0.13085 0.13389 0.14282 0.14534 0.15448 0.16286 0.17073 0.17130 0.19181 0.19619 0.20354 0.20619 0.21307 0.21848 0.23774 0.24512 0.25499 0.26054 0.26870 0.27510 0.28686 0.29416 0.29796 0.31022 0.32432 0.32656 0.33844 0.34945 0.35171 0.35846 0.36930 0.37575 0.37868 0.38325 0.39488 0.39695 0.40096 0.41201 0.43455 0.44688 0.46777 0.46976 0.48546 0.49176 0.50672 0.51431 0.52825 0.56894 0.59132 0.59970 0.60851 0.63143 0.65588 0.70445 0.72967 0.73695 0.75662 0.77404 0.82645 0.84462 0.89736 0.93140 0.94234 0.96014 0.96517 0.97683 0.99942 1.00741 1.03502 1.05054 1.06611 1.07868 1.08833 1.11334 1.12716 1.13258 1.14831 1.17079 1.18928 1.21858 1.26520 1.30032 1.33105 1.43294 1.45763 1.65592 1.75492 22.28679 22.49539 22.52583 22.55812 22.57832 22.63793 22.64128 22.65756 22.67858 22.69737 22.76160 41.53157 41.54516 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.77909 -18.77406 -10.00377 -9.98328 -9.92950 -9.92730 -9.92659 -9.91621 -9.91411 -9.91377 -9.90674 -9.88561 -9.87807 -0.98119 -0.94965 -0.78893 -0.73977 -0.70891 -0.68287 -0.65147 -0.61306 -0.59059 -0.55507 -0.53444 -0.49936 -0.47053 -0.46602 -0.42934 -0.42632 -0.41376 -0.40167 -0.39215 -0.38394 -0.37380 -0.35897 -0.34516 -0.34036 -0.33622 -0.33132 -0.32087 -0.30317 -0.30157 -0.29530 -0.28908 -0.28260 -0.24499 -0.22223 -0.20712 -0.10578 -0.04094 -0.01540 0.07099 0.07836 0.09972 0.10110 0.11250 0.11615 0.11971 0.13085 0.13389 0.14282 0.14534 0.15448 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0.27193 0.22683 -0.29344 -0.37792 0.89599 0.33310 -0.13020 0.40740 1.75276 1.16256 -1.22176 -2.10715 -1.87413 0.58098 -0.87652 0.97445 0.56188 0.75097 0.57770 -0.16531 0.44582 -0.21020 0.43235 -1.09481 0.82847 -0.17362 0.14005 0.09581 -0.02191 -0.00242 -0.02984 -0.05113 0.00120 0.01538 0.03157 -0.00687 -0.01376 -0.01677 -0.03722 -0.00216 -0.04761 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13248 0.85924 0.96141 0.90330 1.31348 1.05105 1.01754 0.46778 0.22078 0.39627 1.13230 0.85942 0.94829 0.89865 1.16475 1.05391 1.23651 0.31574 0.29255 0.49570 1.17433 0.81417 0.72355 0.55290 0.83228 0.88548 0.88985 0.02454 0.04550 0.09443 1.17426 0.81409 0.72400 0.67142 0.87295 0.89169 0.91850 0.08255 0.16357 0.20602 1.17426 0.81433 0.72483 0.69416 0.92412 0.91354 0.86558 0.24020 0.21342 0.14691 1.17427 0.81430 0.72425 0.70145 0.89630 0.89056 0.91295 0.19387 0.18179 0.22234 1.17465 0.81371 0.79062 0.35450 0.94408 0.84538 0.65882 -0.00750 0.02750 0.17838 1.17425 0.81390 0.74177 0.47890 0.88997 0.90964 0.83990 -0.07422 -0.17001 0.26366 1.17449 0.81385 0.77648 0.34278 0.95770 0.79380 0.76377 0.00144 0.04626 0.18239 1.17440 0.81398 0.75411 0.56915 0.94303 0.91739 0.74502 0.06793 0.10698 0.23684 1.17434 0.81410 0.75085 0.54335 0.91176 0.93289 0.78492 0.11427 0.07844 0.24610 1.17436 0.81415 0.74912 0.53670 0.90722 0.93224 0.78014 -0.00847 0.13984 0.24982 1.17446 0.81412 0.76091 0.52508 0.94432 0.91488 0.72921 0.12634 -0.03351 0.23185 0.51354 0.25524 0.50568 0.25314 0.50810 0.26392 0.51028 0.29515 0.51136 0.27501 0.51054 0.23886 0.51049 0.28715 0.51092 0.26715 0.51146 0.27724 0.51780 0.23926 0.51035 0.23121 0.51525 0.25296 0.51518 0.25084 0.43837 0.17942 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O C C C C C C C C C C C H H H H H H H H H H H H H H -0.323343 -0.397832 -0.037030 -0.519043 -0.711342 -0.712083 0.219852 0.132230 0.147048 -0.328823 -0.351026 -0.275108 -0.187643 0.231226 0.241175 0.227978 0.194573 0.213636 0.250604 0.202362 0.221934 0.211301 0.242933 0.258432 0.231795 0.233978 0.382213 0.00000 -8.76179628e-02 1.43381655e+00 1.56499947e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2227 3.6444 0.3978 3.6728 -70.4970 -80.5012 -80.7862 2.4600 0.6895 -0.2523 6.7645 -3.2398 -3.5248 2.4600 0.6895 -0.2523 58.8198 20.2402 -22.1827 9.3932 9.9383 -4.6750 -0.1854 -1.7836 -1.7917 1.2872 -2989.5832 -768.6366 -228.1807 69.9253 95.4481 63.7696 -9.2998 92.7588 -13.1110 -672.7174 -610.2280 -169.1907 -0.3347 35.2779 -4.4631 0 -577.2811116 8.047E-9 5.953E-5 5.0292571,-2.4086856,-2.6205715,1.8289845,0.5126569,-0.1875766 C01 [X(C11H14O2)] -0.087618 1.4338166 0.1564999 @ -0.000024231 -0.000199808 -0.000036103 -0.000092387 -0.000088053 -0.000013007 -0.000046984 -0.000035404 -0.000033463 0.000004730 0.000131786 0.000086265 0.000007429 0.000023633 -0.000076938 -0.000024037 -0.000020747 0.000001289 -0.000025320 0.000142631 0.000000949 0.000079331 0.000234850 0.000069007 0.000022470 -0.000106901 -0.000016729 -0.000043611 -0.000034509 -0.000005155 -0.000003661 0.000194324 0.000021520 -0.000040052 -0.000008140 -0.000007754 0.000014409 -0.000138998 -0.000021638 0.000019774 0.000012511 0.000035961 0.000006056 -0.000032355 -0.000028638 0.000014678 -0.000028069 -0.000030337 0.000020472 0.000024503 0.000039547 -0.000027132 -0.000010673 0.000013483 0.000035049 -0.000023634 0.000014684 0.000006991 0.000036913 0.000029785 -0.000034657 -0.000003158 0.000006479 0.000013787 0.000000398 -0.000020908 -0.000011287 -0.000019107 -0.000012401 0.000005216 -0.000056009 -0.000009611 0.000026640 -0.000001617 -0.000007391 0.000001580 0.000010241 -0.000004233 0.000094746 -0.000004608 0.000005337 164.11649999999997 AuxInfo=1/0/N:5,6,12,13,10,11,4,3,8,9,7,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,13.1/rA:27O1OCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s7;s2s8;s8;s9;s10;s11s12;s3;s4;s4;s5;s5;s5;s6;s6;s6;s10;s11;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000271758 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 164.11649999999997 0 1 AuxInfo=1/0/N:5,6,12,13,10,11,4,3,8,9,7,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,13.1/rA:27O1OCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s7;s2s8;s8;s9;s10;s11s12;s3;s4;s4;s5;s5;s5;s6;s6;s6;s10;s11;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28716.inp" -scrdir="/scratch/" chk=000271758-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 000271758 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 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000226 0.000067 0.050503 0.020319 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.602921e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 764.3471827890 158 368 158 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 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11649999999997 AuxInfo=1/0/N:5,6,12,13,10,11,4,3,8,9,7,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,13.1/rA:27O1OCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s7;s2s8;s8;s9;s10;s11s12;s3;s4;s4;s5;s5;s5;s6;s6;s6;s10;s11;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.520280 0.000000 2.836944 5.256768 0.000000 2.438489 4.406912 1.548022 0.000000 3.208162 5.489852 1.547106 2.555205 0.000000 4.322404 6.698124 1.546396 2.533668 2.549060 0.000000 1.293825 2.882152 2.589732 1.524861 3.199106 3.912761 0.000000 2.392054 2.461224 3.959377 2.608058 4.489131 5.138117 1.473041 0.000000 2.814431 1.373287 5.097976 3.919180 5.467782 6.406559 2.514482 1.445383 0.000000 3.704476 3.737975 4.557409 3.029143 5.170934 5.425632 2.545881 1.428183 2.467381 0.000000 4.233782 2.397174 6.392676 5.090599 6.758229 7.618141 3.818402 2.482893 1.419777 2.835824 0.000000 4.857974 4.214802 5.957641 4.430842 6.508187 6.801889 3.827712 2.466007 2.841996 1.401777 2.459781 0.000000 5.061089 3.681815 6.744258 5.287645 7.193934 7.780025 4.317369 2.844820 2.443724 2.441875 1.403553 1.424356 0.000000 2.545012 5.043284 1.107181 2.159976 2.160868 2.175004 2.726511 4.177754 5.119786 5.003615 6.484665 6.378983 7.009067 0.000000 3.082022 4.844614 2.189382 1.111316 3.507625 2.658663 2.136262 2.910782 4.241057 3.060238 5.292904 4.393376 5.347699 2.585772 0.000000 3.224946 4.889783 2.185611 1.109023 2.740867 2.858813 2.162493 2.814665 4.199802 2.829973 5.200976 4.165841 5.181263 3.077865 1.769237 0.000000 3.932286 5.993152 2.200039 2.830161 1.107834 2.815452 3.632747 4.702259 5.775073 5.129285 6.943325 6.406099 7.206325 3.092860 3.779845 2.559857 0.000000 3.979995 6.324778 2.195521 3.518152 1.105437 2.791724 4.177667 5.529984 6.444509 6.257315 7.771459 7.603847 8.267858 2.509351 4.354822 3.773015 1.787113 0.000000 2.621502 4.699443 2.200538 2.810432 1.103304 3.515300 2.887204 4.101363 4.844786 4.995582 6.149487 6.256770 6.744697 2.503585 3.864217 3.063636 1.795881 1.784533 0.000000 4.907494 7.141891 2.201490 2.798486 2.831817 1.107559 4.284295 5.330925 6.686024 5.376462 7.794662 6.695234 7.793004 3.104245 2.960665 2.678377 2.646579 3.180301 3.848537 0.000000 4.938098 7.414385 2.195773 3.503033 2.779146 1.105297 4.755523 6.076279 7.269941 6.471065 8.540397 7.858579 8.788800 2.533841 3.703957 3.853162 3.136790 2.564567 3.792753 1.785280 0.000000 4.621513 6.893915 2.208616 2.796407 3.521889 1.106564 4.144369 5.267015 6.543475 5.462224 7.701418 6.794745 7.802577 2.525618 2.462094 3.265719 3.845909 3.800992 4.378010 1.790500 1.787375 0.000000 4.058058 4.636079 4.169644 2.657550 4.880159 4.771792 2.775372 2.184557 3.461916 1.094816 3.930614 2.160951 3.433116 4.780356 2.550259 2.235387 4.715179 5.946360 4.937584 4.579655 5.854365 4.777156 0.000000 4.863934 2.598210 7.260024 6.044207 7.552734 8.553084 4.676622 3.462462 2.163334 3.929232 1.093617 3.461706 2.188136 7.257350 6.276148 6.212194 7.794672 8.520777 6.844193 8.784378 9.431717 8.647747 5.024046 0.000000 5.830857 5.308988 6.600961 5.066516 7.181900 7.261071 4.713923 3.457380 3.936326 2.170654 3.447449 1.094370 2.188932 7.119110 4.919269 4.651806 6.959024 8.278564 7.041969 7.023204 8.345828 7.204331 2.491563 4.365321 0.000000 6.132148 4.558386 7.827972 6.357530 8.260412 8.830461 5.413127 3.940599 3.434224 3.432702 2.163480 2.185731 1.095783 8.102148 6.376392 6.199779 8.229207 9.339112 7.800617 8.801824 9.852784 8.828809 4.334862 2.519402 2.517091 0.000000 1.578817 1.037496 4.399380 3.762656 4.627066 5.875804 2.285855 2.440862 1.944295 3.858205 3.244544 4.640099 4.387768 4.098318 4.285321 4.380364 5.247082 5.397029 3.844294 6.402855 6.516844 6.116454 4.574621 3.603184 5.717821 5.357895 0.000000 C11H14O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11649999999997 AuxInfo=1/0/N:5,6,12,13,10,11,4,3,8,9,7,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,13.1/rA:27O1OCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s7;s2s8;s8;s9;s10;s11s12;s3;s4;s4;s5;s5;s5;s6;s6;s6;s10;s11;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6264844 0.4273020 0.3576154 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= 5671 NPrTT= 28756 LenC2= 5270 LenP2D= 17952. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 6.87D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 155 156 156 156 156 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -576.995818440711 -577.095825700321 -0.100007259610 -577.197390976763 -0.101565276442 -576.453700178361 0.743690798401 -577.199858470519 -0.746158292158 -577.280652876406 -0.080794405886 -577.280803981056 -0.000151104650 -577.281029685231 -0.000225704175 -577.281055179153 -0.000025493922 -577.281058213227 -0.000003034074 -577.281107618361 -0.000049405134 -577.281107531834 0.000000086527 -577.281107721996 -0.000000190161 -577.281107748473 -0.000000026477 -577.281107759728 -0.000000011255 -577.281107760392 -0.000000000663 -577.281107760434 -0.000000000042 -577.281107760425 0.000000000009 -577.281107760435 -0.000000000010 -577.281107760 19 5.743585315369e+02 -2.873615245342e+03 9.576284232559e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001057. IVT= 95656 IEndB= 95656 NGot= 939524096 MDV= 860532800 LenX= 860532800 LenY= 860507395 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= 12561 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80913387. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 6.29D-15 1.19D-09 XBig12= 3.86D+02 1.25D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.29D-15 1.19D-09 XBig12= 9.91D+01 1.65D+00. 81 vectors produced by pass 2 Test12= 6.29D-15 1.19D-09 XBig12= 3.64D-01 7.98D-02. 81 vectors produced by pass 3 Test12= 6.29D-15 1.19D-09 XBig12= 2.34D-04 1.35D-03. 46 vectors produced by pass 4 Test12= 6.29D-15 1.19D-09 XBig12= 2.51D-08 1.64D-05. 5 vectors produced by pass 5 Test12= 6.29D-15 1.19D-09 XBig12= 2.24D-12 1.79D-07. 2 vectors produced by pass 6 Test12= 6.29D-15 1.19D-09 XBig12= 7.79D-16 2.55D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 377 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 176.114 6.893 132.225 -5.708 -2.682 72.593 307.178 24.463 300.238 -16.258 -16.066 113.583 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1128.700S 2018-03-15T12:26:13.000+01:00 -18.77909 -18.77407 -10.00377 -9.98328 -9.92951 -9.92730 -9.92659 -9.91621 -9.91411 -9.91377 -9.90673 -9.88561 -9.87808 -0.98119 -0.94965 -0.78893 -0.73977 -0.70891 -0.68287 -0.65147 -0.61306 -0.59059 -0.55507 -0.53444 -0.49936 -0.47053 -0.46602 -0.42934 -0.42633 -0.41376 -0.40167 -0.39215 -0.38395 -0.37380 -0.35898 -0.34517 -0.34036 -0.33622 -0.33132 -0.32087 -0.30317 -0.30157 -0.29530 -0.28908 -0.28260 -0.24500 -0.22224 -0.20713 -0.10579 -0.04094 -0.01540 0.07098 0.07835 0.09972 0.10109 0.11250 0.11615 0.11972 0.13084 0.13389 0.14282 0.14534 0.15446 0.16286 0.17073 0.17130 0.19181 0.19619 0.20353 0.20618 0.21307 0.21848 0.23773 0.24509 0.25498 0.26054 0.26869 0.27510 0.28685 0.29415 0.29795 0.31021 0.32433 0.32654 0.33844 0.34944 0.35169 0.35844 0.36930 0.37572 0.37867 0.38325 0.39486 0.39695 0.40095 0.41202 0.43454 0.44686 0.46777 0.46974 0.48547 0.49175 0.50672 0.51431 0.52825 0.56892 0.59131 0.59969 0.60851 0.63143 0.65588 0.70445 0.72966 0.73695 0.75660 0.77402 0.82642 0.84461 0.89736 0.93140 0.94234 0.96013 0.96517 0.97681 0.99940 1.00739 1.03501 1.05054 1.06612 1.07868 1.08832 1.11335 1.12716 1.13257 1.14831 1.17079 1.18923 1.21858 1.26519 1.30032 1.33104 1.43294 1.45763 1.65591 1.75493 22.28678 22.49539 22.52583 22.55812 22.57832 22.63793 22.64129 22.65756 22.67858 22.69736 22.76160 41.53156 41.54515 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O C C C C C C C C C C C H H H H H H H H H H H H H H -0.323305 -0.397815 -0.036923 -0.518994 -0.711476 -0.712097 0.219760 0.132289 0.146983 -0.328757 -0.351020 -0.275169 -0.187608 0.231190 0.241142 0.227964 0.194608 0.213664 0.250611 0.202362 0.221943 0.211300 0.242928 0.258421 0.231820 0.233959 0.382221 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O C C C C C C C C C C C -0.323305 -0.015594 0.194267 -0.049888 -0.052594 -0.076491 0.219760 0.132289 0.146983 -0.085829 -0.092599 -0.043350 0.046351 0.00000 1.25167128e-01 -1.43766101e+00 7.42863135e-02 1.76113815e+02 6.89256793e+00 1.32224993e+02 -5.70842334e+00 -2.68183166e+00 7.25926568e+01 -8.0710 -5.3113 -0.0006 0.0004 0.0009 5.9124 36.5206 53.6935 104.2774 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.4987 53.6576 104.2681 122.4732 154.0259 211.6472 226.2399 237.9884 244.6021 286.5560 374.9649 381.4050 416.8644 430.2780 446.6793 483.4175 509.5528 549.9179 581.0352 650.7823 742.3365 757.6135 759.7237 820.2937 833.5733 860.6004 889.8372 917.2875 945.5056 952.1202 960.1155 961.9547 987.6981 1008.1112 1027.4422 1103.8126 1120.9361 1133.6091 1172.3010 1183.3791 1220.3587 1227.3478 1249.3355 1269.9668 1304.7781 1323.2437 1338.0288 1375.5766 1376.9872 1394.4371 1404.4771 1419.8298 1433.1693 1467.5166 1471.9724 1477.5048 1481.9317 1491.9498 1549.8154 1581.0405 1635.3686 2755.0310 2957.3506 2966.0013 2973.2795 2999.6934 3016.9682 3057.5856 3067.0571 3072.8041 3090.1701 3135.4831 3145.6967 3165.8769 3178.0710 3.2071 3.1711 3.4129 3.2243 7.0375 1.0515 2.9514 3.6068 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