Gaussian 09 GINC-KIMIK2070 CBGUSER 000231824 EM64L-G09RevD.01 21-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 220.1366999999999 0 1 AuxInfo=1/0/N:16,17,14,15,10,11,12,13,6,7,8,9,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)/CRV:1.2,2.2,5.2,6.2,11.3,12.3,14.1,15.1/rA:33OOO1O1CCCC3C3C2C2CCCCC2C2HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s3s5;s2s4s5;s6;s7;s1;s2;s12;s13;s10;s11;s6;s6;s7;s7;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22158.inp" -scrdir="/scratch/" chk=000231824.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000231824 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 16 16 16 16 12 12 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 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 0 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 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 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 R28 R29 R30 R31 R32 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 10 11 12 12 12 13 13 13 14 14 14 15 15 15 16 17 8 12 9 13 8 9 6 7 8 9 10 18 19 11 20 21 16 17 14 22 23 15 24 25 26 27 28 29 30 31 32 33 1.3792 1.4654 1.3791 1.4654 1.201 1.201 1.5517 1.5517 1.5366 1.5365 1.4407 1.1175 1.1203 1.4407 1.1203 1.1175 1.2048 1.2048 1.5134 1.1047 1.105 1.5134 1.1047 1.105 1.096 1.0979 1.1016 1.096 1.0979 1.1016 1.0333 1.0333 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A47 A48 A49 A50 8 9 6 6 6 7 7 8 5 5 5 10 10 18 5 5 5 11 11 20 1 1 3 2 2 4 1 1 1 14 14 22 2 2 2 15 15 24 12 12 12 26 26 27 13 13 13 29 29 30 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 12 13 7 8 9 8 9 9 10 18 19 18 19 19 11 20 21 20 21 21 3 5 5 4 5 5 14 22 23 22 23 23 15 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 117.5886 117.586 109.6641 110.4065 107.558 107.5587 110.4162 111.2458 113.051 109.1099 108.8169 109.8469 109.4125 106.3801 113.0469 108.8198 109.1093 109.4107 109.8446 106.3867 122.3362 107.5718 130.0081 122.3327 107.5823 130.001 109.7584 108.4457 100.6225 112.7725 113.4408 111.0227 109.7493 108.4491 100.6248 112.7733 113.4421 111.0239 111.5979 111.6217 111.172 107.9088 107.4274 106.8799 111.5999 111.6169 111.1741 107.9075 107.4301 106.8792 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A51 A52 A53 A54 A55 A56 A57 A58 6 7 10 11 6 7 10 11 10 11 16 17 10 11 16 17 16 17 32 33 16 17 32 33 3 3 14 15 3 3 14 15 -1 -1 -1 -1 -2 -2 -2 -2 180.6498 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.798 179.9853 179.9837 179.4808 180.1665 180.6058 180.6063 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 12 12 8 8 8 13 13 9 9 9 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 7 7 9 9 6 6 7 7 8 8 1 1 1 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 8 8 12 12 12 9 9 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 3 5 14 22 23 4 5 15 24 25 10 18 19 10 18 19 10 18 19 11 20 21 11 20 21 11 20 21 1 3 1 3 1 3 2 4 2 4 2 4 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 -4.0196 179.004 -76.3325 47.2661 163.8377 -4.0268 178.9991 -76.3835 47.2126 163.7879 177.6094 55.0673 -60.6144 -64.047 173.4109 57.7292 57.5029 -65.0393 179.2791 177.599 -60.6277 55.063 57.5038 179.277 -65.0322 -64.0524 57.7209 173.4117 -44.382 138.9537 75.2417 -101.4227 -163.7214 19.6142 75.2996 -101.3624 -44.3292 139.0088 -163.6759 19.662 -170.7837 -49.9417 69.2983 68.1912 -170.9669 -51.7268 -59.1154 61.7265 -179.0334 -170.6748 -49.8365 69.401 68.3016 -170.8602 -51.6227 -59.0085 61.8297 -178.9328 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 158 198 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 33 33 33 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= 9045 NPrTT= 46158 LenC2= 8344 LenP2D= 27453. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.61D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00160 0.00227 0.00332 0.00473 0.00558 0.00590 0.00609 0.00827 0.00987 0.01945 0.02042 0.03158 0.03217 0.03325 0.04015 0.04289 0.04739 0.05069 0.05150 0.05177 0.05256 0.05407 0.05538 0.05553 0.05612 0.05706 0.05796 0.05861 0.05948 0.06043 0.06236 0.06350 0.07493 0.07752 0.08299 0.11599 0.11688 0.13728 0.13738 0.14728 0.15355 0.15924 0.15929 0.15972 0.16004 0.16019 0.16027 0.16106 0.16153 0.16216 0.16817 0.20445 0.21675 0.22270 0.22429 0.23587 0.24067 0.24996 0.25146 0.25281 0.26653 0.26967 0.27738 0.28667 0.28946 0.30965 0.31075 0.31538 0.31646 0.31815 0.31836 0.33127 0.33163 0.33176 0.33206 0.33503 0.33578 0.33912 0.34019 0.34115 0.34130 0.36306 0.37195 0.39094 0.39456 0.42279 0.42457 0.45607 0.49282 0.90696 1.02444 1.02838 1.05040 RFO step: Lambda=-4.06017302D-08. 1 2 0.00118669 0.00000061 0.00000041 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 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 2.64210 2.83013 2.64197 2.83026 2.35279 2.35289 2.97690 2.97662 2.91695 2.91679 2.77814 2.09276 2.08819 2.77815 2.08813 2.09274 2.32807 2.32807 2.89283 2.08697 2.08194 2.89268 2.08693 2.08195 2.08991 2.08524 2.08317 2.08990 2.08523 2.08322 2.03056 2.03057 2.02705 2.02707 1.86247 1.95975 1.88066 1.88088 1.95984 1.92064 2.00668 1.87599 1.87730 1.91317 1.90363 1.88319 2.00666 1.87710 1.87602 1.90387 1.91313 1.88317 2.15799 1.91556 2.20603 2.15808 1.91569 2.20588 1.92926 1.89119 1.80552 1.94557 1.96056 1.92583 1.92871 1.89122 1.80568 1.94571 1.96063 1.92597 1.91304 1.93491 1.93200 1.89271 1.89040 1.89978 1.91304 1.93483 1.93206 1.89281 1.89046 1.89965 3.16750 3.16429 3.13476 3.13474 3.13431 3.15599 3.16692 3.16680 -0.05701 -3.11242 -1.44960 0.68710 2.73132 -0.05832 -3.11468 -1.45044 0.68612 2.73059 -3.14073 1.00712 -1.01670 -1.08364 3.06421 1.04039 1.03420 -1.10114 -3.12496 -3.14085 -1.01667 1.00704 1.03406 -3.12494 -1.10123 -1.08398 1.04020 3.06391 -0.61282 2.61791 1.43332 -1.61913 -2.70758 0.52315 1.43368 -1.61976 -0.61237 2.61737 -2.70747 0.52227 -3.05892 -0.97006 1.14008 1.11971 -3.07461 -0.96448 -1.05203 1.03683 -3.13622 -3.05819 -0.96926 1.14071 1.12068 -3.07357 -0.96361 -1.05142 1.03752 -3.13570 0.00000 -0.00001 0.00003 -0.00001 -0.00004 -0.00010 0.00000 0.00003 -0.00004 0.00000 -0.00001 0.00000 0.00000 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0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00002 -0.00002 0.00002 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00001 -0.00002 0.00001 0.00004 -0.00001 0.00001 -0.00002 0.00003 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00003 0.00004 -0.00001 -0.00001 0.00003 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00004 -0.00003 0.00003 -0.00002 -0.00002 0.00000 0.00006 -0.00003 0.00010 0.00013 -0.00031 -0.00033 -0.00032 0.00004 -0.00001 -0.00003 -0.00005 -0.00003 0.00032 0.00028 0.00030 0.00027 0.00023 0.00025 0.00031 0.00027 0.00029 -0.00034 -0.00033 -0.00033 -0.00029 -0.00027 -0.00028 -0.00033 -0.00031 -0.00032 -0.00010 -0.00007 -0.00015 -0.00011 -0.00013 -0.00009 -0.00006 -0.00011 -0.00006 -0.00011 -0.00007 -0.00012 -0.00001 0.00000 -0.00001 0.00002 0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00003 0.00000 0.00003 0.00005 0.00002 0.00000 0.00002 -0.00001 0.00005 -0.00002 0.00012 -0.00002 -0.00003 -0.00009 0.00003 0.00015 -0.00019 -0.00005 -0.00001 -0.00002 0.00000 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00004 -0.00001 0.00000 0.00003 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00004 -0.00005 -0.00007 0.00000 -0.00002 -0.00008 -0.00001 0.00016 -0.00013 -0.00003 0.00000 0.00006 0.00008 0.00003 -0.00001 -0.00005 -0.00007 0.00005 0.00007 0.00001 0.00001 -0.00003 0.00003 -0.00008 -0.00007 0.00014 -0.00008 -0.00001 0.00004 -0.00003 0.00000 0.00007 0.00001 0.00004 -0.00006 -0.00002 -0.00001 0.00004 0.00007 0.00000 0.00000 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-0.00002 0.00008 0.00008 0.00002 -0.00003 -0.00005 -0.00008 0.00006 0.00008 0.00001 0.00001 -0.00006 0.00007 -0.00009 -0.00008 0.00017 -0.00011 -0.00001 0.00005 -0.00003 0.00001 0.00008 -0.00002 0.00004 -0.00006 -0.00002 0.00000 0.00006 0.00009 0.00001 0.00001 -0.00002 -0.00001 -0.00007 0.00020 -0.00003 -0.00008 -0.00003 -0.00001 -0.00005 -0.00007 -0.00009 -0.00020 0.00005 0.00006 0.00003 -0.00001 0.00016 0.00048 0.00028 -0.00072 -0.00083 -0.00071 -0.00026 -0.00022 -0.00057 -0.00059 -0.00053 -0.00042 -0.00042 -0.00042 -0.00060 -0.00060 -0.00060 -0.00037 -0.00037 -0.00037 -0.00025 -0.00022 -0.00028 -0.00013 -0.00010 -0.00015 -0.00031 -0.00028 -0.00034 0.00008 -0.00012 -0.00009 -0.00029 -0.00003 -0.00023 -0.00092 -0.00086 -0.00083 -0.00076 -0.00083 -0.00077 0.00022 0.00026 0.00018 0.00033 0.00036 0.00028 0.00023 0.00026 0.00019 0.00026 0.00034 0.00020 0.00024 0.00031 0.00017 0.00018 0.00025 0.00011 2.64218 2.83011 2.64211 2.83024 2.35274 2.35278 2.97695 2.97679 2.91673 2.91672 2.77813 2.09274 2.08819 2.77809 2.08813 2.09274 2.32808 2.32808 2.89278 2.08696 2.08194 2.89270 2.08694 2.08192 2.08992 2.08524 2.08318 2.08990 2.08524 2.08322 2.03055 2.03056 2.02702 2.02701 1.86239 1.95972 1.88065 1.88078 1.95984 1.92084 2.00654 1.87597 1.87728 1.91326 1.90371 1.88321 2.00663 1.87705 1.87595 1.90393 1.91321 1.88318 2.15799 1.91550 2.20610 2.15799 1.91561 2.20605 1.92916 1.89117 1.80557 1.94554 1.96057 1.92591 1.92869 1.89126 1.80562 1.94569 1.96063 1.92603 1.91313 1.93492 1.93201 1.89268 1.89039 1.89971 1.91324 1.93480 1.93198 1.89278 1.89045 1.89960 3.16743 3.16421 3.13455 3.13480 3.13437 3.15602 3.16692 3.16697 -0.05652 -3.11213 -1.45033 0.68627 2.73061 -0.05859 -3.11489 -1.45101 0.68553 2.73006 -3.14115 1.00670 -1.01712 -1.08424 3.06361 1.03979 1.03382 -1.10151 -3.12533 -3.14111 -1.01690 1.00676 1.03393 -3.12504 -1.10139 -1.08428 1.03993 3.06358 -0.61273 2.61780 1.43324 -1.61942 -2.70761 0.52292 1.43276 -1.62062 -0.61320 2.61661 -2.70830 0.52150 -3.05870 -0.96981 1.14026 1.12004 -3.07426 -0.96419 -1.05180 1.03709 -3.13603 -3.05793 -0.96892 1.14090 1.12092 -3.07326 -0.96344 -1.05124 1.03777 -3.13559 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000097 0.000013 0.005067 0.001187 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.327411e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 10 11 12 12 12 13 13 13 14 14 14 15 15 15 16 17 8 12 9 13 8 9 6 7 8 9 10 18 19 11 20 21 16 17 14 22 23 15 24 25 26 27 28 29 30 31 32 33 1.3981 1.4976 1.3981 1.4977 1.245 1.2451 1.5753 1.5752 1.5436 1.5435 1.4701 1.1074 1.105 1.4701 1.105 1.1074 1.232 1.232 1.5308 1.1044 1.1017 1.5307 1.1044 1.1017 1.1059 1.1035 1.1024 1.1059 1.1035 1.1024 1.0745 1.0745 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 8 9 6 6 6 7 7 8 5 5 5 10 10 18 5 5 5 11 11 20 1 1 3 2 2 4 1 1 1 14 14 22 2 2 2 15 15 24 12 12 12 26 26 27 13 13 13 29 29 30 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 12 13 7 8 9 8 9 9 10 18 19 18 19 19 11 20 21 20 21 21 3 5 5 4 5 5 14 22 23 22 23 23 15 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 116.1413 116.1424 106.7115 112.2853 107.7539 107.7663 112.2903 110.0446 114.9741 107.4863 107.5612 109.6168 109.0699 107.8991 114.9731 107.55 107.4881 109.0837 109.6142 107.8978 123.6435 109.7533 126.3959 123.6488 109.7608 126.3877 110.5386 108.3569 103.4487 111.4728 112.332 110.342 110.5067 108.3587 103.4577 111.4812 112.3359 110.3502 109.6094 110.8621 110.6955 108.444 108.3121 108.8494 109.6091 110.8576 110.6986 108.4501 108.3152 108.8421 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A51 A52 A53 A54 A55 A56 A57 6 7 10 11 6 7 10 10 11 16 17 10 11 16 16 17 32 33 16 17 32 3 3 14 15 3 3 14 -1 -1 -1 -1 -2 -2 -2 181.4845 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 181.3006 179.6083 179.6075 179.5826 180.8249 181.4514 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 12 12 8 8 8 13 13 9 9 9 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 7 7 9 9 6 6 7 7 8 8 1 1 1 22 22 22 23 23 23 2 2 2 24 24 24 25 25 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 8 8 12 12 12 9 9 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 3 5 14 22 23 4 5 15 24 25 10 18 19 10 18 19 10 18 19 11 20 21 11 20 21 11 20 21 1 3 1 3 1 3 2 4 2 4 2 4 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 -3.2662 -178.3284 -83.056 39.3681 156.4933 -3.3417 -178.4579 -83.104 39.3116 156.4515 -179.9505 57.7035 -58.2527 -62.0879 175.5662 59.61 59.2552 -63.0908 -179.047 -179.9576 -58.251 57.6991 59.2473 -179.0461 -63.0961 -62.1073 59.5993 175.5494 -35.1118 149.9955 82.1234 -92.7693 -155.133 29.9743 82.1439 -92.8054 -35.0863 149.9643 -155.1265 29.9241 -175.2631 -55.5804 65.3216 64.1549 -176.1624 -55.2604 -60.2769 59.4058 -179.6922 -175.2215 -55.5343 65.3577 64.2103 -176.1025 -55.2105 -60.2418 59.4454 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 220.1366999999999 AuxInfo=1/0/N:16,17,14,15,10,11,12,13,6,7,8,9,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)/CRV:1.2,2.2,5.2,6.2,11.3,12.3,14.1,15.1/rA:33OOO1O1CCCC3C3C2C2CCCCC2C2HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s3s5;s2s4s5;s6;s7;s1;s2;s12;s13;s10;s11;s6;s6;s7;s7;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.707064 0.000000 2.261922 4.222116 0.000000 4.222226 2.261885 2.899014 0.000000 2.354280 2.354378 2.485184 2.485096 0.000000 2.707504 2.965199 3.619426 3.358754 1.551741 0.000000 2.964443 2.707415 3.359250 3.619744 1.551730 2.536985 0.000000 1.379151 3.700401 1.200974 2.937010 1.536564 2.536074 2.491489 0.000000 3.700419 1.379124 2.937015 1.201004 1.536518 2.491450 2.536176 2.536336 0.000000 3.258821 3.601727 3.859832 3.318724 2.496849 1.440711 3.837011 3.031743 2.910307 0.000000 3.600766 3.258328 3.319444 3.860503 2.496799 3.836995 1.440733 2.910280 3.031887 4.986249 0.000000 1.465364 6.063347 2.716263 5.242340 3.741102 4.095022 4.297027 2.433359 4.943260 4.376551 4.655403 0.000000 6.063325 1.465377 5.242036 2.716141 3.741156 4.297697 4.095057 4.943134 2.433315 4.656295 4.376199 7.357850 0.000000 2.436569 6.582801 3.143736 5.381745 4.390171 4.503629 5.330461 3.088952 5.343059 4.283168 5.786084 1.513351 7.758599 0.000000 6.582470 2.436450 5.381544 3.144440 4.390226 5.331032 4.503650 5.342855 3.089238 5.786881 4.282765 7.758273 1.513358 8.257345 0.000000 4.072196 4.441640 4.437117 3.753223 3.559281 2.645461 4.988354 3.840399 3.691922 1.204816 6.051137 4.936253 5.258835 4.465757 6.407932 0.000000 4.440610 4.071601 3.754070 4.438073 3.559255 4.988348 2.645483 3.691884 3.840633 6.051160 1.204817 5.257813 4.935756 6.406999 4.465154 7.052465 0.000000 3.724607 2.681624 4.552701 3.757049 2.189052 1.117450 2.726801 3.496973 2.761347 2.101786 4.094637 5.146454 3.929081 5.613878 5.115230 3.200398 5.269992 0.000000 2.338789 3.944780 3.928794 4.337460 2.187338 1.120313 2.769392 2.750389 3.467788 2.098491 4.099130 3.638367 5.336264 4.187025 6.301182 3.193505 5.259436 1.791616 0.000000 3.944159 2.338844 4.337880 3.929082 2.187351 2.769539 1.120293 3.467835 2.750509 4.099305 2.098472 5.335665 3.638621 6.300763 4.187296 5.259633 3.193496 2.485384 3.131918 0.000000 2.680591 3.724685 3.757440 4.552867 2.189038 2.726756 1.117455 2.761311 3.497030 4.094550 2.101780 3.928067 5.146620 5.114302 5.613934 5.269869 3.200345 2.990612 2.485160 1.791680 0.000000 2.095702 6.263253 2.515090 5.338960 4.052823 4.753900 4.433813 2.621825 5.122524 5.130138 4.438125 1.104676 7.491900 2.191970 7.675703 5.716469 4.797908 5.772020 4.424485 5.539857 4.163213 0.000000 1.991325 6.676215 3.726283 6.134558 4.324203 4.462969 4.637913 3.248037 5.685939 4.877025 5.094988 1.105034 8.047548 2.200414 8.509187 5.496108 5.739971 5.429582 3.749596 5.618422 4.012136 1.821328 0.000000 6.263295 2.095762 5.338261 2.514328 4.052717 4.434357 4.753806 5.122213 2.621500 4.438962 5.129679 7.491979 1.104683 7.676124 2.191991 4.798939 5.715883 4.164094 5.540381 4.424623 5.772053 7.687198 8.249562 0.000000 6.676294 1.991372 6.134392 3.726004 4.324327 4.638684 4.463123 5.685933 3.247933 5.095919 4.876807 8.047635 1.105040 8.509606 2.200440 5.741021 5.495737 4.013265 5.619188 3.749954 5.429939 8.249552 8.637466 1.821351 0.000000 3.396067 7.663538 4.031095 6.396098 5.460026 5.573075 6.319553 4.109302 6.410355 5.325169 6.687961 2.170830 8.827247 1.096000 9.274436 5.414256 7.217475 6.676335 5.180479 7.318450 6.030117 2.607829 2.560882 8.731801 9.595490 0.000000 2.637392 6.529141 3.709700 5.470126 4.399955 4.133699 5.451088 3.384246 5.367936 3.718190 6.152823 2.172592 7.714333 1.097925 8.402637 3.779502 6.928125 5.204252 3.762148 6.302221 5.202170 3.103882 2.578196 7.565680 8.383104 1.773897 0.000000 2.783388 6.252875 2.638419 4.739617 4.262731 4.565611 5.370404 2.918457 4.926039 4.188902 5.705959 2.169799 7.290016 1.101618 7.709096 4.247028 6.246688 5.676354 4.518258 6.330075 5.381484 2.503309 3.113208 7.117720 8.132596 1.771437 1.766747 0.000000 7.663483 3.395875 6.396432 4.032551 5.460204 6.320251 5.572768 6.410510 4.109915 6.689246 5.324414 8.827320 2.170863 9.275120 1.096002 7.219165 5.413277 6.030963 7.318919 5.180157 6.676029 8.731764 9.595322 2.608593 2.560297 10.285678 9.407453 8.679281 0.000000 6.527089 2.636406 5.468499 3.709368 4.398673 5.450545 4.132471 5.366196 3.383359 6.152493 3.716358 7.712170 2.172548 8.400812 1.097937 6.927951 3.777439 5.202265 6.301440 3.761528 5.203089 7.563345 8.380886 3.103770 2.578797 9.404904 8.606344 7.948946 1.773893 0.000000 6.253759 2.784118 4.740457 2.640005 4.263973 5.371826 4.567082 4.926985 2.919801 5.707295 4.190149 7.290886 2.169822 7.710010 1.101605 6.247893 4.248104 5.383156 6.331448 4.519855 5.677800 7.118581 8.133463 2.502763 3.113226 8.679341 7.951583 7.065465 1.771459 1.766739 0.000000 4.899437 5.271031 5.104632 4.355054 4.524642 3.678786 5.990448 4.668705 4.507459 2.238115 6.997119 5.580910 5.917667 4.860405 7.054746 1.033328 7.951923 4.189844 4.183242 6.266328 6.286297 6.357991 6.168008 5.302810 6.419027 5.696495 4.123738 4.554997 7.786780 7.675363 6.839796 0.000000 5.269982 4.898780 4.355926 5.105718 4.524616 5.990437 3.678802 4.507408 4.668964 6.997144 2.238110 5.916586 5.580307 7.053732 4.859653 7.951923 1.033322 6.286428 6.266113 4.183229 4.189774 5.301684 6.417926 6.357305 6.167519 7.784819 7.675425 6.838703 5.695345 4.121613 4.555847 8.814753 0.000000 0.6784876 0.3652123 0.2912979 -10.02729 -9.95705 -9.95513 -9.95512 -9.93614 -9.93613 -9.90964 -9.90962 -9.89580 -9.89580 -9.88622 -9.88622 -1.03267 -1.02666 -0.94956 -0.94588 -0.79194 -0.72291 -0.70653 -0.70220 -0.67798 -0.64156 -0.61892 -0.61105 -0.57860 -0.51835 -0.50458 -0.48836 -0.48033 -0.46973 -0.45262 -0.44353 -0.42475 -0.42061 -0.41163 -0.40651 -0.40642 -0.39761 -0.38628 -0.37864 -0.37502 -0.36386 -0.35010 -0.34952 -0.34380 -0.33832 -0.32293 -0.31709 -0.29407 -0.29375 -0.25997 -0.25832 -0.25404 -0.24444 -0.23993 -0.23854 -0.23243 -0.21826 -0.04061 -0.04056 -0.00374 0.01050 0.02496 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144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13232 0.85933 0.94348 0.89413 0.98957 1.25267 1.20494 0.14774 0.46536 0.39075 1.13232 0.85933 0.94349 0.89414 0.98947 1.25231 1.20540 0.14748 0.46401 0.39234 1.13245 0.85917 0.97565 0.83827 1.30675 1.01904 1.08481 0.40881 0.33808 0.19195 1.13245 0.85917 0.97565 0.83828 1.30693 1.02012 1.08353 0.40898 0.33464 0.19530 1.17432 0.81370 0.72346 0.60995 0.86362 0.86647 0.87329 0.06447 -0.03227 -0.03354 1.17420 0.81414 0.72236 0.69426 0.95748 0.85381 0.89446 0.22511 0.08767 0.14915 1.17420 0.81414 0.72237 0.69419 0.95749 0.85275 0.89550 0.22508 0.08799 0.14877 1.17452 0.81381 0.79765 0.23973 0.85674 0.75984 0.86482 0.05384 0.16452 0.05441 1.17452 0.81381 0.79766 0.23969 0.85649 0.76317 0.86175 0.05379 0.16278 0.05620 1.17450 0.81383 0.75871 0.23817 0.80700 0.91814 0.84771 0.12563 -0.01114 0.06611 1.17450 0.81383 0.75871 0.23819 0.80691 0.91336 0.85256 0.12582 -0.00232 0.05715 1.17442 0.81418 0.75294 0.59207 0.72017 0.93562 0.93103 0.07030 0.11929 0.15012 1.17442 0.81418 0.75293 0.59210 0.72072 0.93543 0.93067 0.07061 0.12103 0.14806 1.17419 0.81438 0.72744 0.67281 0.92736 0.88616 0.92391 0.20877 0.14257 0.20517 1.17419 0.81438 0.72745 0.67282 0.92745 0.88854 0.92144 0.20893 0.14622 0.20140 1.17448 0.81398 0.74040 0.54512 0.81403 0.93769 0.84232 0.24601 0.18774 0.22714 1.17448 0.81398 0.74040 0.54514 0.81392 0.93078 0.84935 0.24604 0.18977 0.22510 0.50060 0.25415 0.49633 0.24083 0.49634 0.24084 0.50060 0.25416 0.51117 0.25816 0.51568 0.26916 0.51116 0.25813 0.51567 0.26918 0.51088 0.26929 0.50975 0.25735 0.50795 0.22989 0.51089 0.26928 0.50974 0.25731 0.50796 0.22994 0.51828 0.19049 0.51828 0.19048 -0.0032 -0.0538 -2.7816 2.7821 -80.4028 -95.1501 -102.7028 -0.3150 -0.0209 -0.1563 12.3491 -2.3982 -9.9509 -0.3150 -0.0209 -0.1563 0.3059 1.3539 38.3346 0.5533 0.2563 28.2818 -0.3434 -1.2906 42.6347 10.9006 -2850.5621 -1351.4808 -617.4914 -154.9271 4.0499 -9.6881 3.8278 3.2073 10.7103 -791.1025 -644.3740 -391.2315 2.9542 -0.2784 -27.4757 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 0 0 0 0 0 0 220.1366999999999 AuxInfo=1/0/N:16,17,14,15,10,11,12,13,6,7,8,9,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)/CRV:1.2,2.2,5.2,6.2,11.3,12.3,14.1,15.1/rA:33OOO1O1CCCC3C3C2C2CCCCC2C2HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s3s5;s2s4s5;s6;s7;s1;s2;s12;s13;s10;s11;s6;s6;s7;s7;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.801931 0.000000 2.331043 4.141301 0.000000 4.141155 2.331082 2.921131 0.000000 2.407535 2.407518 2.492682 2.492561 0.000000 2.747463 3.110481 3.735246 3.321770 1.575310 0.000000 3.110368 2.747377 3.321718 3.735010 1.575157 2.527798 0.000000 1.398139 3.711343 1.245045 2.913919 1.543583 2.590074 2.519439 0.000000 3.711338 1.398069 2.914297 1.245097 1.543498 2.519295 2.589952 2.529477 0.000000 3.213060 3.825859 4.090914 3.292187 2.568747 1.470128 3.884573 3.125691 3.007496 0.000000 3.825632 3.213048 3.291988 4.090681 2.568607 3.884604 1.470133 3.007569 3.125771 5.114629 0.000000 1.497642 6.137548 2.765785 5.149230 3.804912 4.204188 4.427253 2.458215 4.951375 4.421533 4.843735 0.000000 6.137566 1.497712 5.148618 2.765941 3.804973 4.428362 4.203679 4.951038 2.458231 4.845410 4.420226 7.397030 0.000000 2.488979 6.713964 3.309422 5.273533 4.525840 4.725672 5.514162 3.197112 5.394520 4.447217 6.010921 1.530820 7.817322 0.000000 6.712374 2.488489 5.271873 3.310592 4.524454 5.513964 4.722714 5.392879 3.197011 6.012080 4.443035 7.815524 1.530739 8.294914 0.000000 4.010730 4.713829 4.757487 3.766148 3.669981 2.701851 5.077876 3.977340 3.842605 1.231963 6.238539 4.960910 5.493070 4.598306 6.670824 0.000000 4.713476 4.010803 3.765786 4.757261 3.669832 5.077902 2.701855 3.842565 3.977523 6.238529 1.231960 5.490992 4.959185 6.668666 4.593453 7.312670 0.000000 3.786113 2.810961 4.601526 3.691263 2.180923 1.107440 2.695033 3.518685 2.743989 2.116809 4.085540 5.266524 4.053148 5.833063 5.289730 3.239291 5.288111 0.000000 2.422088 4.044442 4.043121 4.287585 2.180166 1.105021 2.700137 2.801410 3.468303 2.108052 4.090090 3.814830 5.438353 4.503118 6.454103 3.231695 5.291081 1.788773 0.000000 4.044233 2.421855 4.287479 4.042774 2.179863 2.699895 1.104991 3.468298 2.801043 4.089855 2.108209 5.437324 3.814498 6.454744 4.500368 5.290879 3.231931 2.394432 2.995825 0.000000 2.810866 3.786019 3.691216 4.601304 2.180808 2.694975 1.107432 2.744219 3.518550 4.085441 2.116775 4.051749 5.266183 5.289760 5.830090 5.287987 3.239229 2.981872 2.394620 1.788728 0.000000 2.122349 6.236351 2.459588 5.235300 4.052330 4.803875 4.497241 2.588169 5.073103 5.157672 4.565887 1.104378 7.439564 2.191068 7.641162 5.753841 4.982578 5.818176 4.523597 5.580824 4.220204 0.000000 2.055283 6.828038 3.762324 6.080771 4.433223 4.616355 4.820616 3.287291 5.744795 4.932239 5.314731 1.101713 8.171921 2.199738 8.652278 5.504778 5.986927 5.623312 3.976614 5.785254 4.203719 1.810893 0.000000 6.236756 2.122417 5.234112 2.458855 4.052777 4.499491 4.803793 5.072682 2.587923 4.568859 5.156264 7.440129 1.104356 7.643605 2.191086 4.986020 5.751624 4.223024 5.583009 4.523922 5.818466 7.558288 8.272838 0.000000 6.828485 2.055469 6.080598 3.762146 4.433661 4.821837 4.616698 5.744905 3.287265 5.316119 4.932026 8.172278 1.101719 8.654499 2.199719 5.988478 5.504263 4.205262 5.786581 3.977171 5.623826 8.272524 8.865607 1.810971 0.000000 3.443344 7.763530 4.123177 6.266411 5.574325 5.811649 6.469325 4.178611 6.436789 5.530079 6.851674 2.168604 8.848997 1.105932 9.244735 5.607766 7.400944 6.918136 5.522715 7.449936 6.182222 2.554762 2.540917 8.672766 9.712177 0.000000 2.719174 6.829753 3.981256 5.464169 4.654606 4.480714 5.735248 3.586593 5.552395 3.986073 6.468143 2.182693 7.942636 1.103460 8.606177 3.977944 7.271218 5.561792 4.200098 6.562978 5.461425 3.107073 2.553228 7.698155 8.703900 1.792455 0.000000 2.793685 6.291620 2.826318 4.573108 4.339334 4.720236 5.495576 3.001885 4.912521 4.321184 5.891762 2.179762 7.245445 1.102366 7.642947 4.381587 6.487511 5.804677 4.754330 6.416468 5.492708 2.513135 3.110428 6.989597 8.155544 1.790080 1.794113 0.000000 7.762306 3.442975 6.264706 4.124531 5.573310 6.469845 5.808842 6.435353 4.178711 6.853821 5.525641 8.847568 2.168526 9.245317 1.105927 7.404330 5.602198 6.182956 7.449974 5.520162 6.915329 8.670537 9.710319 2.555158 2.540675 10.185968 9.539442 8.534808 0.000000 6.826815 2.718104 5.462121 3.982082 4.651989 5.733335 4.476279 5.549876 3.585887 6.467622 3.980818 7.939286 2.182564 8.604615 1.103458 7.271708 3.972490 5.459571 6.560475 4.195725 5.557114 7.694127 8.700005 3.107001 2.553393 9.537141 8.969088 8.044121 1.792518 0.000000 6.289814 2.793431 4.571061 2.828134 4.337859 5.495481 4.716979 4.910604 3.002073 5.893218 4.316357 7.243453 2.179751 7.642525 1.102392 6.490104 4.375781 5.492802 6.415830 4.751460 5.801379 6.987078 8.153209 2.512939 3.110457 8.533804 8.045104 6.914923 1.790133 1.794050 0.000000 4.852966 5.584365 5.485644 4.405194 4.675964 3.776309 6.126137 4.845001 4.701166 2.306301 7.238842 5.607899 6.189791 4.974880 7.349272 1.074525 8.274670 4.269804 4.265789 6.344718 6.344749 6.415257 6.163389 5.534627 6.694663 5.882853 4.269452 4.692591 7.991199 8.046359 7.125073 0.000000 5.584016 4.853076 4.404841 5.485473 4.675847 6.126184 3.776319 4.701137 4.845264 7.238864 2.306306 6.187586 5.605923 7.346533 4.969737 8.274709 1.074530 6.344889 6.344929 4.266030 4.269745 5.531090 6.693123 6.412515 6.162635 7.987045 8.045243 7.121803 5.876544 4.264198 4.686345 9.205394 0.000000 0.6325255 0.3515859 0.2830729 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= 198 198 198 198 198 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 9045 NPrTT= 46158 LenC2= 8299 LenP2D= 27126. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.78D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 200 200 200 200 200 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -804.293912395359 -804.410438910391 -0.116526515032 -804.469341246609 -0.058902336219 -804.040366541787 0.428974704822 -804.662246386063 -0.621879844276 -804.686426640254 -0.024180254190 -804.691110461805 -0.004683821551 -804.691465036980 -0.000354575175 -804.691488727293 -0.000023690312 -804.691490715594 -0.000001988301 -804.691399707224 0.000091008370 -804.691400106406 -0.000000399182 -804.691400011589 0.000000094817 -804.691400136163 -0.000000124574 -804.691400148986 -0.000000012823 -804.691400149200 -0.000000000214 -804.691400149339 -0.000000000139 -804.691400149350 -0.000000000012 -804.691400149 18 8.018118483774e+02 -4.383640940907e+03 1.525502476867e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 402653184 MDV= 192312977 LenX= 192312977 LenY= 192271732 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.25184015e-03 -2.11787363e-02 -1.09436653e+00 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 8 8 8 8 6 6 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 1 1 -0.000188682 0.003686899 -0.019294447 0.000144505 -0.004397246 -0.019166031 -0.005267991 -0.017988256 0.066958893 0.005434811 0.020548561 0.066159849 0.000017533 0.000085624 0.005577931 -0.000186470 -0.008989816 -0.025500593 0.000136464 0.007958342 -0.025828090 -0.004004486 0.016055532 -0.050473960 0.003865426 -0.017947215 -0.049777233 -0.006044391 -0.026546877 -0.019000390 0.005989086 0.025798795 -0.020024675 0.005216194 -0.006713567 -0.006815120 -0.005269855 0.006472758 -0.007083794 0.001229774 0.007300233 0.009177864 -0.001201875 -0.006984501 0.009504521 0.004730196 0.017410415 0.009592026 -0.004703638 -0.017033456 0.010253902 0.002864599 -0.002111996 0.005064481 -0.007077963 0.000772206 0.005955309 0.007087698 -0.000531161 0.005957350 -0.002860123 0.002336800 0.005017722 0.002686176 0.000056887 0.000913448 0.004754837 -0.001558638 0.005639308 -0.002691285 -0.000024405 0.000915490 -0.004740607 0.001738203 0.005605220 0.005899993 -0.002462017 0.000919704 0.000559386 0.001964678 -0.004742696 -0.000901862 -0.001609623 0.000883596 -0.005899272 0.002488897 0.000840479 -0.000559966 -0.002136188 -0.004663779 0.000934826 0.001674063 0.000804219 0.006943586 0.028668103 0.017773586 -0.006896624 -0.027982037 0.018855909 0.066958893 0.015576326 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -804.710528503440 -804.710534454910 -0.000005951469 -804.710534463227 -0.000000008318 -804.710534474679 -0.000000011451 -804.710534484574 -0.000000009895 -804.710534486059 -0.000000001485 -804.710534486140 -0.000000000081 -804.710534486160 -0.000000000020 -804.710534486133 0.000000000027 -804.710534486 9 8.007120957104e+02 -4.336441935555e+03 1.502648417184e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 402653184 MDV= 192312977 LenX= 192312977 LenY= 192271732 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= 20503 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.806885 -18.806880 -18.761727 -18.761709 -10.031586 -10.031572 -9.964893 -9.957309 -9.957307 -9.941527 -9.941519 -9.915479 -9.915446 -9.903224 -9.903200 -9.890760 -9.890756 -1.012090 -1.006102 -0.934896 -0.930213 -0.784493 -0.714652 -0.701945 -0.698637 -0.673557 -0.636177 -0.619120 -0.604635 -0.573782 -0.520835 -0.501141 -0.487383 -0.473171 -0.466703 -0.446326 -0.431940 -0.423478 -0.412274 -0.411390 -0.409435 -0.406660 -0.393387 -0.383804 -0.375104 -0.372563 -0.364850 -0.350262 -0.346428 -0.339716 -0.329970 -0.325062 -0.317688 -0.295734 -0.294441 -0.259331 -0.259076 -0.250398 -0.239051 -0.236412 -0.235460 -0.227775 -0.221330 -0.051762 -0.051429 -0.008985 0.005713 0.017348 0.017605 0.036783 0.061629 0.089667 0.090886 0.094125 0.097148 0.100937 0.106794 0.112715 0.113974 0.131662 0.137032 0.141773 0.149346 0.158463 0.158973 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22.684446 22.761231 22.768563 41.514580 41.517472 41.566404 41.598654 29.115405 29.115632 29.116287 29.116290 15.955480 15.956449 15.956615 15.959623 15.959708 15.956067 15.956949 15.951643 15.952940 15.955265 15.955363 15.956721 15.956737 2.454400 2.513784 2.791356 2.846710 1.465496 1.597468 1.543000 1.592807 1.758419 1.695499 1.619742 1.622238 1.548020 1.532606 1.372384 1.669276 1.292757 1.408598 1.347821 1.219951 1.319954 1.356672 1.936407 1.228101 1.834096 1.519242 1.267763 1.516008 1.633102 1.427091 1.322367 1.310527 1.516706 1.502791 1.386448 1.588441 1.831119 1.812225 2.152426 2.225411 1.536358 1.407570 1.242783 1.170821 2.154961 2.371150 2.279252 2.299068 1.373111 1.276230 1.424413 1.386905 2.198421 2.169844 1.295126 1.619627 1.245867 1.192839 1.233928 1.250894 1.399527 1.218729 1.509026 1.762224 0.781879 1.072896 1.322087 1.245776 1.213575 1.190970 1.295666 1.015387 1.243249 1.299156 1.349729 1.273813 1.564946 1.892281 1.683308 1.933696 1.794993 1.131736 2.074050 1.514197 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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 28 29 30 31 32 33 O O O O C C 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 H H -0.280310 -0.280282 -0.154987 -0.155054 0.076535 -0.572641 -0.572491 0.220111 0.220132 0.261330 0.261293 -0.260139 -0.260149 -0.682769 -0.682804 -0.528907 -0.528957 0.245251 0.262843 0.262818 0.245244 0.230673 0.215162 0.230711 0.215146 0.219825 0.232893 0.262166 0.219833 0.232957 0.262099 0.291228 0.291239 0.00000 -10.03157 -9.96489 -9.95731 -9.95731 -9.94153 -9.94152 -9.91548 -9.91545 -9.90322 -9.90320 -9.89076 -9.89076 -1.01209 -1.00610 -0.93490 -0.93021 -0.78449 -0.71465 -0.70194 -0.69864 -0.67356 -0.63618 -0.61912 -0.60463 -0.57378 -0.52084 -0.50114 -0.48738 -0.47317 -0.46670 -0.44633 -0.43194 -0.42348 -0.41227 -0.41139 -0.40943 -0.40666 -0.39339 -0.38380 -0.37510 -0.37256 -0.36485 -0.35026 -0.34643 -0.33972 -0.32997 -0.32506 -0.31769 -0.29573 -0.29444 -0.25933 -0.25908 -0.25040 -0.23905 -0.23641 -0.23546 -0.22778 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13240 0.85927 0.94814 0.90910 0.97659 1.24516 1.19334 0.15643 0.46175 0.40213 1.13240 0.85927 0.94814 0.90910 0.97651 1.24396 1.19463 0.15626 0.45956 0.40448 1.13254 0.85910 0.97862 0.86015 1.30778 1.01544 1.04994 0.43127 0.33956 0.22133 1.13254 0.85910 0.97862 0.86015 1.30776 1.01662 1.04874 0.43131 0.33521 0.22569 1.17437 0.81373 0.72392 0.61783 0.85686 0.85724 0.86447 0.08024 -0.01733 -0.01998 1.17423 0.81414 0.72461 0.68701 0.95799 0.84404 0.88908 0.19588 0.08247 0.15438 1.17423 0.81414 0.72462 0.68700 0.95800 0.84286 0.89031 0.19602 0.08234 0.15439 1.17462 0.81383 0.79953 0.26721 0.83740 0.75417 0.84506 0.05160 0.16218 0.05620 1.17462 0.81383 0.79953 0.26707 0.83718 0.75830 0.84119 0.05153 0.15922 0.05927 1.17454 0.81393 0.75829 0.27460 0.80006 0.90687 0.83059 0.13366 -0.02427 0.08564 1.17454 0.81393 0.75829 0.27461 0.79996 0.90278 0.83475 0.13383 -0.01559 0.07678 1.17445 0.81418 0.75157 0.60744 0.73574 0.92964 0.90522 0.07850 0.12635 0.13896 1.17445 0.81418 0.75156 0.60751 0.73630 0.92907 0.90521 0.07888 0.12775 0.13717 1.17422 0.81440 0.72760 0.67756 0.92286 0.88703 0.91034 0.20569 0.14988 0.19116 1.17422 0.81440 0.72760 0.67755 0.92303 0.88949 0.90772 0.20594 0.15329 0.18742 1.17452 0.81406 0.73932 0.57542 0.80903 0.92652 0.81786 0.25060 0.17896 0.23056 1.17452 0.81406 0.73932 0.57546 0.80889 0.92070 0.82382 0.25065 0.18151 0.22796 0.50522 0.25535 0.50311 0.23873 0.50312 0.23870 0.50522 0.25533 0.51023 0.25329 0.51624 0.26373 0.51022 0.25320 0.51623 0.26372 0.50699 0.27945 0.50810 0.26157 0.50772 0.23352 0.50699 0.27947 0.50810 0.26154 0.50772 0.23360 0.49907 0.22278 0.49907 0.22278 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 28 29 30 31 32 33 O O O O C C 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 H H -0.284307 -0.284316 -0.195724 -0.195761 0.048649 -0.523836 -0.523921 0.238198 0.238250 0.246101 0.246117 -0.262031 -0.262107 -0.660754 -0.660673 -0.516849 -0.516898 0.239424 0.258162 0.258174 0.239443 0.236477 0.220031 0.236576 0.220045 0.213561 0.230324 0.258765 0.213542 0.230358 0.258680 0.278148 0.278152 0.00000 -1.54955203e-03 -2.01553090e-02 -9.92344077e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0039 -0.0512 -2.5223 2.5228 -78.4869 -96.0604 -102.0561 -0.5732 -0.0205 -0.1230 13.7142 -3.8593 -9.8549 -0.5732 -0.0205 -0.1230 0.3509 1.4002 53.5227 0.5962 0.4336 39.8237 -0.3778 -1.1264 45.2003 11.7304 -2850.3719 -1381.6720 -708.5402 -208.4673 4.7912 -17.0739 1.5990 4.3317 12.3060 -807.9617 -666.6400 -445.3750 2.9707 -1.0095 -49.2208 0 -804.7105345 3.172E-9 2.3E-5 10.1961928,-2.8692792,-7.3269136,-0.4261352,-0.0152128,-0.0914531 C01 [X(C13H16O4)] -0.0015496 -0.0201553 -0.9923441 @ 0.000008409 0.000031173 0.000004703 -0.000038052 0.000002738 -0.000027070 0.000001420 0.000027304 -0.000035590 -0.000020783 -0.000033529 -0.000090952 0.000021323 0.000031331 0.000068392 -0.000000359 0.000020111 -0.000010709 -0.000005629 -0.000068627 0.000001389 -0.000027607 -0.000040447 0.000003958 0.000048059 0.000031455 0.000108403 -0.000009610 -0.000024873 -0.000001652 0.000012683 0.000036859 -0.000018827 0.000004446 -0.000008282 -0.000008159 0.000017399 -0.000003343 -0.000005999 -0.000000152 -0.000024157 -0.000024221 -0.000024467 0.000017427 -0.000006809 -0.000001989 0.000015750 -0.000000203 -0.000002276 -0.000017512 0.000002326 0.000001705 -0.000010473 -0.000003396 -0.000001828 -0.000005432 -0.000003193 0.000002103 0.000003703 -0.000000689 0.000002649 0.000011794 -0.000003282 -0.000003689 0.000013105 0.000004304 0.000000669 0.000008430 0.000000877 -0.000000989 -0.000004534 0.000007643 0.000010519 -0.000011384 0.000002132 0.000001757 0.000016742 0.000005516 -0.000006221 0.000013292 0.000001997 -0.000004941 0.000010175 0.000004467 -0.000000130 -0.000022724 0.000010311 0.000006146 -0.000010484 0.000001562 0.000006156 -0.000005730 0.000002879 -0.000005696 0.000002597 0.000003648 0.000008976 -0.000002454 0.000006245 220.1366999999999 AuxInfo=1/0/N:16,17,14,15,10,11,12,13,6,7,8,9,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)/CRV:1.2,2.2,5.2,6.2,11.3,12.3,14.1,15.1/rA:33OOO1O1CCCC3C3C2C2CCCCC2C2HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s3s5;s2s4s5;s6;s7;s1;s2;s12;s13;s10;s11;s6;s6;s7;s7;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000231824 EM64L-G09RevD.01 21-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H16O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 220.1366999999999 0 1 AuxInfo=1/0/N:16,17,14,15,10,11,12,13,6,7,8,9,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)/CRV:1.2,2.2,5.2,6.2,11.3,12.3,14.1,15.1/rA:33OOO1O1CCCC3C3C2C2CCCCC2C2HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s3s5;s2s4s5;s6;s7;s1;s2;s12;s13;s10;s11;s6;s6;s7;s7;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23013.inp" -scrdir="/scratch/" chk=000231824-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000231824 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 16 16 16 16 12 12 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 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 0 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 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 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| 0.000416 0.000068 0.099671 0.030152 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.960239e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1228.3708856540 202 472 202 63 63 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 33 33 33 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 0 0 0 0 0 0 220.1366999999999 AuxInfo=1/0/N:16,17,14,15,10,11,12,13,6,7,8,9,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)/CRV:1.2,2.2,5.2,6.2,11.3,12.3,14.1,15.1/rA:33OOO1O1CCCC3C3C2C2CCCCC2C2HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s3s5;s2s4s5;s6;s7;s1;s2;s12;s13;s10;s11;s6;s6;s7;s7;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.801932 0.000000 2.331043 4.141302 0.000000 4.141155 2.331082 2.921131 0.000000 2.407535 2.407518 2.492683 2.492561 0.000000 2.747463 3.110480 3.735246 3.321769 1.575310 0.000000 3.110368 2.747378 3.321718 3.735009 1.575156 2.527798 0.000000 1.398139 3.711343 1.245046 2.913919 1.543583 2.590074 2.519439 0.000000 3.711338 1.398069 2.914297 1.245096 1.543498 2.519295 2.589952 2.529477 0.000000 3.213060 3.825859 4.090915 3.292187 2.568748 1.470127 3.884574 3.125691 3.007496 0.000000 3.825632 3.213049 3.291989 4.090680 2.568607 3.884604 1.470133 3.007568 3.125772 5.114629 0.000000 1.497641 6.137548 2.765784 5.149229 3.804912 4.204188 4.427253 2.458215 4.951375 4.421533 4.843734 0.000000 6.137566 1.497712 5.148618 2.765942 3.804973 4.428362 4.203679 4.951039 2.458232 4.845410 4.420227 7.397030 0.000000 2.488978 6.713964 3.309421 5.273533 4.525840 4.725671 5.514161 3.197112 5.394519 4.447217 6.010921 1.530819 7.817322 0.000000 6.712374 2.488490 5.271874 3.310592 4.524454 5.513964 4.722714 5.392879 3.197012 6.012081 4.443036 7.815523 1.530739 8.294914 0.000000 4.010730 4.713829 4.757487 3.766148 3.669981 2.701850 5.077876 3.977340 3.842605 1.231962 6.238538 4.960909 5.493070 4.598305 6.670824 0.000000 4.713476 4.010804 3.765787 4.757260 3.669831 5.077902 2.701855 3.842565 3.977523 6.238529 1.231961 5.490993 4.959185 6.668666 4.593453 7.312670 0.000000 3.786113 2.810961 4.601527 3.691263 2.180923 1.107440 2.695032 3.518685 2.743989 2.116809 4.085540 5.266524 4.053149 5.833063 5.289731 3.239291 5.288111 0.000000 2.422089 4.044442 4.043122 4.287585 2.180166 1.105022 2.700137 2.801410 3.468303 2.108052 4.090090 3.814830 5.438353 4.503118 6.454103 3.231695 5.291082 1.788773 0.000000 4.044233 2.421855 4.287479 4.042773 2.179862 2.699895 1.104991 3.468298 2.801043 4.089855 2.108209 5.437324 3.814498 6.454743 4.500368 5.290879 3.231931 2.394432 2.995824 0.000000 2.810866 3.786019 3.691217 4.601303 2.180808 2.694976 1.107432 2.744219 3.518550 4.085441 2.116775 4.051749 5.266183 5.289759 5.830090 5.287987 3.239230 2.981872 2.394620 1.788728 0.000000 2.122348 6.236351 2.459588 5.235300 4.052330 4.803875 4.497241 2.588169 5.073103 5.157673 4.565886 1.104377 7.439564 2.191068 7.641162 5.753841 4.982578 5.818176 4.523597 5.580823 4.220203 0.000000 2.055283 6.828038 3.762324 6.080770 4.433223 4.616355 4.820616 3.287291 5.744795 4.932239 5.314730 1.101714 8.171921 2.199737 8.652278 5.504778 5.986927 5.623312 3.976615 5.785254 4.203718 1.810892 0.000000 6.236756 2.122417 5.234112 2.458855 4.052777 4.499491 4.803792 5.072682 2.587923 4.568858 5.156264 7.440129 1.104357 7.643604 2.191087 4.986020 5.751624 4.223024 5.583008 4.523922 5.818466 7.558287 8.272837 0.000000 6.828485 2.055469 6.080598 3.762146 4.433661 4.821837 4.616699 5.744905 3.287266 5.316119 4.932027 8.172278 1.101719 8.654499 2.199720 5.988478 5.504264 4.205262 5.786581 3.977172 5.623826 8.272524 8.865607 1.810971 0.000000 3.443344 7.763530 4.123177 6.266411 5.574326 5.811649 6.469325 4.178612 6.436789 5.530079 6.851674 2.168604 8.848998 1.105933 9.244736 5.607766 7.400945 6.918136 5.522716 7.449936 6.182223 2.554763 2.540917 8.672766 9.712178 0.000000 2.719173 6.829753 3.981256 5.464168 4.654606 4.480713 5.735248 3.586593 5.552395 3.986072 6.468143 2.182692 7.942636 1.103461 8.606176 3.977943 7.271218 5.561791 4.200098 6.562977 5.461425 3.107073 2.553229 7.698154 8.703900 1.792456 0.000000 2.793684 6.291620 2.826318 4.573108 4.339334 4.720236 5.495576 3.001885 4.912521 4.321185 5.891762 2.179762 7.245445 1.102366 7.642947 4.381586 6.487511 5.804677 4.754330 6.416467 5.492708 2.513135 3.110428 6.989597 8.155544 1.790080 1.794112 0.000000 7.762306 3.442975 6.264706 4.124531 5.573310 6.469845 5.808842 6.435353 4.178711 6.853821 5.525641 8.847568 2.168526 9.245317 1.105927 7.404330 5.602198 6.182956 7.449974 5.520162 6.915330 8.670537 9.710319 2.555159 2.540675 10.185968 9.539442 8.534808 0.000000 6.826816 2.718104 5.462121 3.982082 4.651988 5.733335 4.476279 5.549876 3.585887 6.467622 3.980818 7.939286 2.182563 8.604615 1.103458 7.271708 3.972491 5.459571 6.560475 4.195725 5.557114 7.694127 8.700005 3.107002 2.553393 9.537142 8.969088 8.044121 1.792518 0.000000 6.289814 2.793431 4.571061 2.828134 4.337858 5.495481 4.716979 4.910604 3.002073 5.893218 4.316357 7.243452 2.179751 7.642524 1.102392 6.490104 4.375781 5.492802 6.415830 4.751460 5.801379 6.987078 8.153208 2.512939 3.110457 8.533804 8.045104 6.914923 1.790133 1.794050 0.000000 4.852966 5.584365 5.485645 4.405195 4.675965 3.776308 6.126137 4.845001 4.701166 2.306301 7.238843 5.607899 6.189791 4.974881 7.349272 1.074525 8.274670 4.269804 4.265790 6.344718 6.344749 6.415258 6.163390 5.534626 6.694662 5.882854 4.269452 4.692592 7.991199 8.046359 7.125073 0.000000 5.584017 4.853077 4.404841 5.485473 4.675847 6.126185 3.776319 4.701137 4.845264 7.238865 2.306306 6.187586 5.605923 7.346533 4.969738 8.274709 1.074530 6.344889 6.344929 4.266030 4.269745 5.531090 6.693123 6.412516 6.162635 7.987045 8.045243 7.121803 5.876545 4.264199 4.686345 9.205395 0.000000 C13H16O4 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 0 0 0 0 0 0 220.1366999999999 AuxInfo=1/0/N:16,17,14,15,10,11,12,13,6,7,8,9,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)/CRV:1.2,2.2,5.2,6.2,11.3,12.3,14.1,15.1/rA:33OOO1O1CCCC3C3C2C2CCCCC2C2HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s3s5;s2s4s5;s6;s7;s1;s2;s12;s13;s10;s11;s6;s6;s7;s7;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6325255 0.3515859 0.2830729 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= 9045 NPrTT= 46158 LenC2= 8299 LenP2D= 27126. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.78D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 200 200 200 200 200 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -804.317553833211 -804.417750039720 -0.100196206508 -804.452745290218 -0.034995250499 -804.033279822341 0.419465467877 -804.688506072455 -0.655226250113 -804.703656970052 -0.015150897597 -804.710034860315 -0.006377890263 -804.710492108091 -0.000457247776 -804.710524162553 -0.000032054463 -804.710526902249 -0.000002739695 -804.710533247352 -0.000006345103 -804.710533578338 -0.000000330986 -804.710533485340 0.000000092998 -804.710533610988 -0.000000125648 -804.710533627857 -0.000000016870 -804.710533628628 -0.000000000771 -804.710533628654 -0.000000000026 -804.710533628697 -0.000000000043 -804.710533628687 0.000000000010 -804.710533629 19 8.007118748260e+02 -4.336441823016e+03 1.502648528907e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523156. IVT= 143788 IEndB= 143788 NGot= 402653184 MDV= 192312641 LenX= 192312641 LenY= 192271396 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= 20503 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214389132. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 8.76D-15 1.00D-09 XBig12= 1.80D+02 5.93D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.76D-15 1.00D-09 XBig12= 1.71D+02 3.18D+00. 99 vectors produced by pass 2 Test12= 8.76D-15 1.00D-09 XBig12= 5.03D-01 1.02D-01. 99 vectors produced by pass 3 Test12= 8.76D-15 1.00D-09 XBig12= 1.34D-04 1.05D-03. 63 vectors produced by pass 4 Test12= 8.76D-15 1.00D-09 XBig12= 2.27D-08 1.75D-05. 3 vectors produced by pass 5 Test12= 8.76D-15 1.00D-09 XBig12= 1.18D-12 1.38D-07. 3 vectors produced by pass 6 Test12= 8.76D-15 1.00D-09 XBig12= 6.78D-16 2.80D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 465 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 158.646 -17.073 154.551 0.005 -0.007 119.189 228.210 -43.656 264.527 0.020 0.011 248.042 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2110.300S 2017-12-21T00:32:25.000+01:00 -18.80689 -18.80688 -18.76173 -18.76171 -10.03159 -10.03157 -9.96489 -9.95731 -9.95730 -9.94154 -9.94153 -9.91548 -9.91545 -9.90323 -9.90320 -9.89076 -9.89075 -1.01209 -1.00610 -0.93489 -0.93021 -0.78449 -0.71465 -0.70194 -0.69863 -0.67356 -0.63618 -0.61912 -0.60463 -0.57378 -0.52083 -0.50114 -0.48738 -0.47317 -0.46670 -0.44633 -0.43195 -0.42347 -0.41227 -0.41138 -0.40943 -0.40666 -0.39339 -0.38380 -0.37510 -0.37256 -0.36485 -0.35026 -0.34642 -0.33971 -0.32997 -0.32506 -0.31769 -0.29573 -0.29444 -0.25933 -0.25908 -0.25041 -0.23905 -0.23642 -0.23546 -0.22777 -0.22133 -0.05176 -0.05143 -0.00900 0.00571 0.01733 0.01760 0.03679 0.06164 0.08971 0.09089 0.09415 0.09713 0.10095 0.10680 0.11270 0.11397 0.13166 0.13704 0.14177 0.14935 0.15849 0.15898 0.16515 0.17334 0.17394 0.18206 0.18589 0.18634 0.19515 0.19697 0.20210 0.20487 0.20965 0.22454 0.23155 0.23189 0.24622 0.24633 0.25265 0.26106 0.26509 0.27291 0.27468 0.28136 0.29809 0.30149 0.31106 0.32062 0.32535 0.33429 0.34679 0.34772 0.35975 0.37445 0.37813 0.38407 0.40447 0.43070 0.43123 0.43567 0.43978 0.44175 0.45828 0.46827 0.48410 0.49110 0.52704 0.53702 0.54567 0.55756 0.58028 0.58894 0.59111 0.60474 0.61584 0.66020 0.73763 0.73986 0.76285 0.78299 0.79440 0.82869 0.82999 0.83227 0.83948 0.85742 0.86007 0.87378 0.87670 0.89497 0.89561 0.92496 0.94433 0.95206 0.97513 0.97686 1.00562 1.02090 1.04441 1.05724 1.07026 1.08043 1.08649 1.09676 1.10146 1.11588 1.11781 1.14348 1.14962 1.20510 1.20715 1.25446 1.26500 1.28882 1.31300 1.36157 1.44421 1.46732 1.70266 1.71077 1.76690 1.83790 22.31733 22.45181 22.47017 22.49067 22.49851 22.50434 22.61446 22.61470 22.63979 22.65891 22.68445 22.76123 22.76856 41.51458 41.51747 41.56640 41.59865 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 28 29 30 31 32 33 O O O O C C 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 H H -0.284396 -0.284402 -0.195803 -0.195848 0.048002 -0.523653 -0.523689 0.238558 0.238593 0.246060 0.246074 -0.261978 -0.262038 -0.660699 -0.660650 -0.516834 -0.516891 0.239422 0.258120 0.258126 0.239436 0.236433 0.220039 0.236525 0.220053 0.213543 0.230313 0.258730 0.213531 0.230355 0.258652 0.278156 0.278161 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O O C C C C C C C C C C C C C -0.284396 -0.284402 -0.195803 -0.195848 0.048002 -0.026111 -0.026128 0.238558 0.238593 0.246060 0.246074 0.194494 0.194540 0.041887 0.041887 -0.238678 -0.238730 0.00000 5.25851644e-04 -1.19415840e-03 9.92779396e-01 1.58646212e+02 -1.70727156e+01 1.54551274e+02 5.05605792e-03 -6.81704218e-03 1.19189349e+02 -14.3785 -8.8950 -4.2798 -0.0008 -0.0005 0.0007 18.4642 21.1375 41.0059 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.1700 18.3757 40.9906 47.2206 55.1526 71.5635 89.7439 95.6448 103.0346 125.5921 147.8551 192.0556 211.6905 228.5568 240.6123 246.8716 266.4060 275.0088 311.6790 315.4040 324.5718 329.1568 376.3127 405.8536 425.5971 446.7967 557.8239 564.3943 637.3516 638.0549 649.4757 652.8515 653.5055 698.0096 745.7071 750.0582 758.0382 815.1165 816.2631 839.9440 860.7424 904.7042 906.1238 988.5834 995.0493 1009.6430 1028.7473 1049.5650 1074.4682 1096.9716 1097.9629 1138.8167 1141.8183 1156.4118 1156.7299 1198.7618 1276.0809 1276.3571 1283.9604 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