Gaussian 09 GINC-KIMIK2022 CBGUSER 000219460 EM64L-G09RevD.01 28-Nov-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 172.09389999999996 0 1 AuxInfo=1/0/N:11,12,7,8,9,10,13,6,5,4,1,2,3/E:(1,2)(3,4)(5,6)(11,12)/CRV:7.3,10.1/rA:31OOOO1CCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s2s5;s5;s5;s1;s2;s9;s10;s3s4;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25911.inp" -scrdir="/scratch/" chk=000219460.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 000219460 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 16 16 16 16 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 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 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 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 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 (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 1 1 2 2 3 3 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 6 9 6 10 5 13 13 6 7 8 14 15 16 17 18 19 20 11 21 22 12 23 24 25 26 27 28 29 30 31 1.4154 1.4598 1.4241 1.4586 1.4733 1.3621 1.207 1.5649 1.5199 1.5194 1.1124 1.0954 1.1011 1.0991 1.1011 1.1013 1.0943 1.5169 1.1054 1.1035 1.5169 1.1049 1.1031 1.095 1.0989 1.0968 1.0949 1.0986 1.0984 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A51 A52 A53 A54 6 6 5 3 3 3 6 6 7 1 1 1 2 2 5 5 5 5 15 15 16 5 5 5 18 18 19 1 1 1 11 11 21 2 2 2 12 12 23 9 9 9 25 25 26 10 10 10 28 28 29 3 3 4 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 9 10 13 6 7 8 7 8 8 2 5 14 5 14 14 15 16 17 16 17 17 18 19 20 19 20 20 11 21 22 21 22 22 12 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 4 31 31 116.7729 114.5625 122.2492 103.5165 108.7819 109.2977 110.3794 110.4425 113.8928 110.2749 115.3533 102.0437 105.5475 112.1839 111.6313 112.0265 110.9762 111.3588 107.1077 107.3699 107.7766 110.591 111.2526 112.2559 107.5747 107.6372 107.319 104.4983 108.9953 106.5636 113.402 113.1612 109.792 103.9884 108.7419 107.804 112.9065 112.8161 110.2101 111.3792 110.8917 111.5017 108.0703 108.1837 106.6189 111.505 111.0997 111.0557 108.2508 108.3004 106.4346 124.6438 106.2871 129.068 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 6 6 6 10 10 10 6 6 6 13 13 13 5 5 31 3 3 3 7 7 7 8 8 8 3 3 3 6 6 6 8 8 8 3 3 3 6 6 6 7 7 7 1 1 1 21 21 21 22 22 22 2 2 2 23 23 23 24 24 24 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 9 9 9 6 6 6 10 10 10 5 5 5 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 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 2 5 14 11 21 22 1 5 14 12 23 24 6 7 8 4 31 3 1 2 14 1 2 14 1 2 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 55.5157 -63.9063 174.8823 -155.221 -33.6949 84.7292 62.6566 -172.1318 -50.3511 -169.8626 -49.3247 70.1553 176.7517 -65.8582 59.0563 2.1504 -178.2156 179.5475 63.2841 -58.7114 179.1518 -52.9825 -174.978 62.8852 -179.8223 58.1823 -63.9546 179.632 59.9649 -60.1026 -67.4329 172.9 52.8325 57.4622 -62.2049 177.7276 56.2123 -63.2739 176.442 -57.041 -176.5273 63.1886 178.0976 58.6114 -61.6728 -171.9252 -51.5294 67.1166 69.5041 -170.1001 -51.4542 -56.401 63.9948 -177.3593 -178.6092 -57.7563 60.5052 63.6977 -175.4495 -57.188 -62.0799 58.773 177.0345 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 186 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 31 31 31 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= 6555 NPrTT= 32712 LenC2= 6240 LenP2D= 20922. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 3.17D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00201 0.00330 0.00502 0.00529 0.00569 0.00613 0.00933 0.01283 0.01315 0.01586 0.02934 0.03813 0.04470 0.05386 0.05413 0.05466 0.05668 0.05679 0.05699 0.05710 0.05726 0.05732 0.05798 0.05816 0.05903 0.05913 0.06353 0.07272 0.08287 0.10018 0.11109 0.11132 0.13414 0.13527 0.14585 0.15724 0.15982 0.16000 0.16000 0.16000 0.16004 0.16011 0.16026 0.16040 0.16059 0.16160 0.16210 0.16359 0.19417 0.19878 0.21802 0.22161 0.22611 0.23097 0.25135 0.26512 0.27499 0.30098 0.30668 0.30877 0.31359 0.32252 0.32594 0.33162 0.33231 0.33346 0.33515 0.33602 0.33692 0.33798 0.33822 0.33851 0.33870 0.33948 0.34084 0.34246 0.34271 0.34308 0.34408 0.35005 0.37167 0.38456 0.39462 0.41855 0.46922 0.53329 0.96349 RFO step: Lambda=-1.32382098D-08. 1 2 0.00092858 0.00000058 0.00000041 0.00000000 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 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 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 2.75501 2.81273 2.73646 2.79923 2.87491 2.60938 2.35915 2.94507 2.90968 2.91196 2.10275 2.08870 2.08090 2.08308 2.08165 2.08039 2.08963 2.88916 2.08834 2.09069 2.88570 2.09353 2.10116 2.09000 2.08661 2.08697 2.08885 2.08561 2.08565 2.09496 2.04559 1.97823 2.11277 1.82457 1.90762 1.91477 1.91765 1.91853 1.97470 1.96931 2.02140 1.77833 1.88948 1.93375 1.86619 1.91166 1.92843 1.93145 1.89288 1.87981 1.91854 1.92104 1.93200 1.91028 1.91912 1.88649 1.89410 1.86304 1.90502 1.90278 1.95977 1.94419 1.88816 1.87108 1.91015 1.90160 1.94934 1.94386 1.88729 1.92390 1.93211 1.93587 1.89067 1.89327 1.88672 1.92516 1.93258 1.92933 1.89377 1.89345 1.88846 2.23239 1.87417 2.17662 0.93851 -1.25266 3.01261 -2.68003 -0.55803 1.50108 1.15911 -2.86333 -0.82217 -3.13268 -1.01551 1.04482 3.10262 -1.12849 1.04608 0.01575 -3.12668 3.14062 1.17352 -1.05782 3.14113 -0.87167 -3.10300 1.09594 -3.05571 0.99614 -1.08810 -3.07323 1.12580 -1.00331 -1.08061 3.11842 0.98931 1.07082 -1.01334 3.14074 0.92586 -1.19936 2.99682 -1.07123 3.08674 0.99973 3.06101 0.93580 -1.15121 -3.09541 -1.00386 1.09055 1.10084 -3.09081 -0.99639 -1.02007 1.07147 -3.11730 -3.13535 -1.03882 1.05380 1.05554 -3.13112 -1.03850 -1.05668 1.03985 3.13247 0.00000 0.00001 0.00003 0.00000 -0.00003 -0.00002 -0.00002 -0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00002 0.00004 0.00003 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00003 -0.00003 0.00001 0.00001 0.00003 0.00003 0.00003 -0.00002 0.00000 -0.00005 0.00001 0.00002 -0.00001 0.00002 -0.00002 -0.00003 -0.00006 -0.00001 0.00000 -0.00002 0.00004 0.00005 0.00001 -0.00001 -0.00003 0.00003 0.00002 -0.00003 0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00001 -0.00004 0.00003 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00003 -0.00003 0.00001 -0.00003 -0.00001 -0.00003 -0.00023 -0.00017 -0.00021 -0.00036 -0.00035 -0.00038 0.00005 0.00005 0.00002 -0.00002 -0.00001 0.00001 -0.00002 -0.00007 -0.00004 -0.00005 -0.00011 -0.00007 0.00003 -0.00003 0.00001 -0.00024 -0.00017 -0.00023 -0.00021 -0.00014 -0.00020 -0.00026 -0.00020 -0.00025 0.00011 0.00007 0.00013 0.00007 0.00002 0.00008 0.00013 0.00009 0.00015 0.00022 0.00019 0.00020 0.00020 0.00017 0.00018 0.00024 0.00020 0.00022 -0.00009 -0.00010 -0.00008 -0.00011 -0.00012 -0.00009 -0.00008 -0.00009 -0.00006 0.00001 0.00002 0.00002 -0.00003 -0.00007 -0.00005 -0.00003 -0.00008 0.00003 0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00005 -0.00001 -0.00003 0.00002 0.00004 -0.00003 0.00003 -0.00004 -0.00002 0.00006 0.00000 0.00010 -0.00009 -0.00005 -0.00002 -0.00005 -0.00005 0.00002 0.00002 0.00001 0.00004 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00002 0.00003 -0.00004 0.00002 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00002 -0.00003 0.00000 -0.00002 0.00004 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00003 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00008 0.00004 -0.00009 -0.00008 -0.00010 0.00031 0.00028 0.00017 -0.00120 -0.00120 -0.00123 0.00003 0.00010 0.00008 -0.00004 -0.00004 -0.00001 0.00012 0.00011 0.00023 0.00004 0.00003 0.00015 0.00007 0.00006 0.00018 -0.00011 -0.00007 -0.00011 -0.00004 -0.00001 -0.00004 -0.00009 -0.00005 -0.00009 -0.00009 -0.00008 -0.00009 -0.00008 -0.00006 -0.00007 -0.00007 -0.00006 -0.00007 0.00023 0.00019 0.00020 0.00025 0.00021 0.00022 0.00026 0.00022 0.00023 -0.00013 -0.00012 -0.00010 -0.00013 -0.00012 -0.00010 -0.00010 -0.00009 -0.00007 0.00000 0.00002 0.00003 -0.00003 -0.00009 -0.00003 -0.00002 -0.00006 0.00007 0.00006 0.00002 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00005 0.00007 0.00000 0.00001 -0.00005 -0.00006 0.00008 0.00002 0.00009 -0.00007 -0.00007 -0.00005 -0.00011 -0.00006 0.00002 0.00000 0.00005 0.00009 0.00001 -0.00001 -0.00005 0.00003 0.00003 -0.00001 0.00004 -0.00003 0.00004 0.00003 -0.00004 -0.00004 0.00001 0.00001 0.00002 0.00000 0.00002 -0.00006 -0.00001 -0.00005 0.00007 -0.00002 0.00000 0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00005 0.00006 0.00005 -0.00012 -0.00008 -0.00012 0.00007 0.00011 -0.00004 -0.00156 -0.00155 -0.00161 0.00008 0.00014 0.00011 -0.00005 -0.00005 0.00000 0.00010 0.00003 0.00019 -0.00001 -0.00007 0.00008 0.00010 0.00004 0.00019 -0.00035 -0.00025 -0.00034 -0.00025 -0.00015 -0.00024 -0.00035 -0.00025 -0.00034 0.00002 -0.00001 0.00004 -0.00001 -0.00004 0.00001 0.00006 0.00003 0.00007 0.00045 0.00038 0.00040 0.00044 0.00038 0.00040 0.00049 0.00043 0.00045 -0.00022 -0.00022 -0.00018 -0.00024 -0.00024 -0.00020 -0.00017 -0.00018 -0.00014 2.75500 2.81275 2.73649 2.79920 2.87482 2.60935 2.35914 2.94501 2.90975 2.91201 2.10277 2.08871 2.08088 2.08306 2.08165 2.08039 2.08964 2.88916 2.08834 2.09071 2.88570 2.09353 2.10117 2.09000 2.08661 2.08695 2.08885 2.08560 2.08564 2.09495 2.04562 1.97823 2.11276 1.82462 1.90768 1.91477 1.91766 1.91848 1.97464 1.96938 2.02142 1.77843 1.88941 1.93368 1.86614 1.91156 1.92838 1.93147 1.89287 1.87987 1.91863 1.92105 1.93199 1.91024 1.91914 1.88653 1.89410 1.86308 1.90499 1.90282 1.95981 1.94415 1.88812 1.87109 1.91016 1.90162 1.94934 1.94388 1.88723 1.92389 1.93206 1.93594 1.89065 1.89327 1.88673 1.92514 1.93260 1.92934 1.89376 1.89343 1.88848 2.23239 1.87418 2.17662 0.93855 -1.25261 3.01266 -2.68015 -0.55811 1.50095 1.15918 -2.86323 -0.82221 -3.13424 -1.01706 1.04321 3.10269 -1.12834 1.04619 0.01569 -3.12673 3.14062 1.17362 -1.05778 3.14131 -0.87168 -3.10308 1.09602 -3.05561 0.99618 -1.08791 -3.07358 1.12555 -1.00364 -1.08086 3.11827 0.98907 1.07047 -1.01359 3.14040 0.92588 -1.19937 2.99685 -1.07124 3.08670 0.99973 3.06107 0.93583 -1.15114 -3.09496 -1.00348 1.09095 1.10128 -3.09043 -0.99599 -1.01958 1.07190 -3.11684 -3.13557 -1.03904 1.05361 1.05530 -3.13136 -1.03870 -1.05685 1.03967 3.13233 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000006 0.005337 0.000929 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.026676e-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 1 1 2 2 3 3 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 6 9 6 10 5 13 13 6 7 8 14 15 16 17 18 19 20 11 21 22 12 23 24 25 26 27 28 29 30 31 1.4579 1.4884 1.4481 1.4813 1.5213 1.3808 1.2484 1.5585 1.5397 1.5409 1.1127 1.1053 1.1012 1.1023 1.1016 1.1009 1.1058 1.5289 1.1051 1.1063 1.527 1.1078 1.1119 1.106 1.1042 1.1044 1.1054 1.1037 1.1037 1.1086 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A51 A52 A53 A54 6 6 5 3 3 3 6 6 7 1 1 1 2 2 5 5 5 5 15 15 16 5 5 5 18 18 19 1 1 1 11 11 21 2 2 2 12 12 23 9 9 9 25 25 26 10 10 10 28 28 29 3 3 4 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 9 10 13 6 7 8 7 8 8 2 5 14 5 14 14 15 16 17 16 17 17 18 19 20 19 20 20 11 21 22 21 22 22 12 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 4 31 31 117.2039 113.344 121.0526 104.5403 109.2984 109.7083 109.8734 109.9238 113.142 112.8329 115.8174 101.891 108.259 110.7956 106.925 109.5301 110.491 110.6639 108.4538 107.7055 109.9244 110.0673 110.6955 109.4512 109.9574 108.0882 108.5241 106.7443 109.1498 109.0214 112.2868 111.3936 108.1835 107.2051 109.4438 108.9534 111.6891 111.3747 108.1337 110.2315 110.702 110.9174 108.3272 108.4764 108.1013 110.3034 110.7286 110.5425 108.5048 108.4867 108.2009 127.9068 107.3819 124.7113 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 6 6 6 10 10 10 6 6 6 13 13 13 5 5 31 3 3 3 7 7 7 8 8 8 3 3 3 6 6 6 8 8 8 3 3 3 6 6 6 7 7 7 1 1 1 21 21 21 22 22 22 2 2 2 23 23 23 24 24 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 6 6 6 9 9 9 6 6 6 10 10 10 5 5 5 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 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 2 5 14 11 21 22 1 5 14 12 23 24 6 7 8 4 31 3 1 2 14 1 2 14 1 2 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 53.7725 -71.7724 172.6099 -153.5541 -31.9728 86.0053 66.412 -164.0569 -47.1068 -179.4891 -58.1842 59.8637 177.7668 -64.6576 59.9361 0.9023 -179.1457 179.9443 67.2377 -60.6084 179.9734 -49.9429 -177.789 62.7928 -175.0792 57.0747 -62.3435 -176.083 64.5036 -57.4854 -61.9142 178.6723 56.6834 61.3534 -58.0601 179.951 53.0479 -68.7181 171.7049 -61.377 176.857 57.28 175.3832 53.6172 -65.9597 -177.3539 -57.5172 62.484 63.0732 -177.0901 -57.0889 -58.4458 61.3909 -178.6079 -179.6424 -59.5201 60.3781 60.4778 -179.3999 -59.5017 -60.5434 59.579 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 172.09389999999996 AuxInfo=1/0/N:11,12,7,8,9,10,13,6,5,4,1,2,3/E:(1,2)(3,4)(5,6)(11,12)/CRV:7.3,10.1/rA:31OOOO1CCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s2s5;s5;s5;s1;s2;s9;s10;s3s4;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.329887 0.000000 2.892595 2.672299 0.000000 4.962572 4.695188 2.276275 0.000000 2.519709 2.381490 1.473267 2.845952 0.000000 1.415393 1.424105 2.386832 4.323137 1.564855 0.000000 2.960205 3.733209 2.433641 3.056085 1.519923 2.532876 0.000000 3.821473 2.826022 2.441029 2.983021 1.519399 2.533418 2.547440 0.000000 1.459846 2.845788 2.716589 4.838875 3.098630 2.448673 3.603833 4.472879 0.000000 2.873944 1.458607 4.068170 6.150545 3.741247 2.425395 4.947536 4.128014 3.440232 0.000000 2.353883 3.968133 4.226814 6.297947 4.536351 3.641380 4.866400 5.910351 1.516860 4.075372 0.000000 4.120271 2.344806 4.673952 6.653696 4.700257 3.666146 6.072767 4.879442 4.269904 1.516881 4.848355 0.000000 4.195506 3.921188 1.362068 1.207049 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3.903931 2.183013 2.826403 2.849744 1.094307 5.079129 4.333608 6.414464 5.236509 4.037393 2.691159 2.679913 3.246897 3.842409 1.772042 1.768551 0.000000 2.098434 2.381217 2.482286 4.686559 3.146029 2.555257 4.042882 4.289149 1.105358 3.014490 2.203308 3.506941 3.577828 3.563840 4.827204 4.714550 3.752621 4.174391 4.970015 5.015008 0.000000 2.065741 3.503264 2.404154 4.197899 2.981253 2.878838 3.159401 4.443092 1.103478 4.367296 2.198914 5.180272 3.273611 3.774315 4.031007 3.716626 2.490851 4.754370 4.926593 5.131023 1.807070 0.000000 2.468757 2.093803 4.338760 6.552330 4.080351 2.606287 5.070699 4.791008 2.960969 1.104909 3.234229 2.196920 5.661543 2.838403 5.337755 6.049369 4.976344 4.507870 5.821264 5.008408 2.761362 4.005800 0.000000 3.395716 2.080482 4.704974 6.627960 4.058359 2.749387 5.170801 4.202221 4.276400 1.103135 4.890568 2.194443 5.962923 2.537428 5.197398 6.116172 5.428293 3.795545 5.286489 4.128161 4.000671 5.149416 1.811044 0.000000 3.331068 4.754373 4.669460 6.606526 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2.169681 5.729024 1.098555 5.683384 4.358525 6.564310 6.887733 6.565613 3.671180 5.422390 4.928741 4.114475 5.724087 3.106907 2.545576 6.327969 6.531052 5.274848 1.777332 0.000000 4.137029 2.598361 4.411439 6.411553 4.773621 3.886886 6.136950 5.128524 3.902344 2.169014 4.447437 1.098401 5.398150 4.540908 6.684661 6.846915 6.221050 4.401544 5.949153 5.679034 2.978702 4.766792 2.537498 3.104627 4.864780 5.389695 3.959951 1.777762 1.759568 0.000000 4.615693 4.327427 1.971879 2.078182 3.361361 4.325142 3.984363 3.941677 3.925557 5.633658 5.251211 5.844808 1.094150 5.353274 5.038493 3.767344 4.129585 3.993145 3.766494 5.012513 3.504756 3.357795 5.893123 6.406639 5.300605 5.894119 5.914744 6.897218 5.820993 5.291183 0.000000 0.9918999 0.5585820 0.4647999 -9.99442 -9.97418 -9.94124 -9.92945 -9.88430 -9.88430 -9.87997 -9.87798 -1.03006 -0.98506 -0.94975 -0.91632 -0.74603 -0.69476 -0.67931 -0.63026 -0.61258 -0.59746 -0.56271 -0.53254 -0.49417 -0.46600 -0.46452 -0.44188 -0.42473 -0.41720 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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 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 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 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|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13231 0.85939 0.93925 0.89469 1.31748 1.02694 1.10410 0.47904 0.20023 0.28848 1.13233 0.85938 0.93871 0.91600 0.98031 1.26901 1.19139 0.17467 0.43232 0.37278 1.13232 0.85935 0.94563 0.88307 1.16130 1.23225 1.05912 0.29348 0.45497 0.23040 1.13246 0.85923 0.97406 0.84080 1.12685 1.02622 1.25489 0.28447 0.33762 0.38154 1.17450 0.81386 0.75362 0.46297 0.90244 0.91333 0.69088 0.01134 -0.01827 -0.04914 1.17452 0.81393 0.76134 0.51408 0.86956 0.73360 0.89843 0.04482 0.06873 0.18888 1.17416 0.81427 0.72174 0.71033 0.91740 0.91860 0.90815 0.19955 0.19853 0.19236 1.17416 0.81428 0.72161 0.71102 0.95597 0.85343 0.93602 0.23342 0.11992 0.24046 1.17439 0.81420 0.74822 0.59271 0.94797 0.88476 0.76108 0.13986 0.06660 0.08479 1.17440 0.81418 0.74845 0.59539 0.69606 0.96739 0.93070 0.02113 0.16386 0.10253 1.17421 0.81429 0.72661 0.68100 0.90587 0.89375 0.92949 0.19069 0.15971 0.22688 1.17421 0.81432 0.72832 0.67267 0.92105 0.92443 0.88336 0.20392 0.21796 0.15370 1.17456 0.81408 0.81767 0.33211 0.80589 0.76917 0.92978 0.09812 0.13312 0.12768 0.51573 0.26896 0.51188 0.26620 0.50723 0.22967 0.50985 0.24827 0.50632 0.23557 0.50665 0.23134 0.51283 0.27194 0.51167 0.25845 0.51893 0.28000 0.51524 0.26780 0.51897 0.28180 0.51246 0.28042 0.51058 0.25991 0.51351 0.26962 0.51262 0.28039 0.51086 0.25967 0.51097 0.26127 0.51404 0.28343 2.2753 -0.3888 -0.1307 2.3120 -85.2481 -79.6279 -75.5191 5.1696 1.9126 -5.0301 -5.1164 0.5038 4.6126 5.1696 1.9126 -5.0301 56.2551 -3.2003 6.5483 -0.9033 -12.1562 -7.8682 -10.4289 3.6638 3.2543 1.7375 -2101.4578 -1088.0737 -492.5125 179.5460 14.4635 102.6140 2.8308 -51.4532 -7.2164 -523.1523 -409.8767 -272.7055 -17.4589 -3.7905 40.8960 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 0 172.09389999999996 AuxInfo=1/0/N:11,12,7,8,9,10,13,6,5,4,1,2,3/E:(1,2)(3,4)(5,6)(11,12)/CRV:7.3,10.1/rA:31OOOO1CCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s2s5;s5;s5;s1;s2;s9;s10;s3s4;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.420903 0.000000 3.004618 2.793512 0.000000 5.117991 4.885475 2.362916 0.000000 2.556020 2.437188 1.521336 2.949841 0.000000 1.457886 1.448073 2.435935 4.428132 1.558466 0.000000 2.958749 3.794301 2.496710 3.150824 1.539737 2.535957 0.000000 3.872948 2.874347 2.504016 3.091576 1.540941 2.537723 2.571039 0.000000 1.488435 2.955793 2.934690 5.141638 3.239533 2.514937 3.734301 4.634881 0.000000 2.992748 1.481288 4.239839 6.363270 3.778636 2.447664 4.969568 4.117803 3.597907 0.000000 2.421598 4.102665 4.457254 6.612922 4.680326 3.736321 4.990056 6.071205 1.528879 4.278641 0.000000 4.345684 2.421621 5.002320 7.029170 4.834634 3.749417 6.200225 4.918495 4.610253 1.527046 5.236509 0.000000 4.314867 4.069554 1.380823 1.248411 2.527512 3.759170 3.092036 3.060201 4.107509 5.538625 5.578731 6.153527 0.000000 2.008012 2.116415 3.400640 5.103300 2.162559 1.112725 2.758346 2.756157 3.376757 2.628928 4.362778 4.053263 4.631972 0.000000 3.258719 4.112953 3.456753 4.064026 2.174934 2.782904 1.105294 2.828798 4.350760 5.074463 5.457115 6.404269 4.122416 2.542396 0.000000 3.989325 4.610513 2.783116 2.511194 2.184127 3.501705 1.101163 2.816084 4.569511 5.892136 5.869796 7.015700 2.854752 3.766450 1.790186 0.000000 2.595257 4.079340 2.728673 3.672786 2.187187 2.756015 1.102319 3.523816 3.170392 5.158809 4.258382 6.446508 3.393065 3.098698 1.782656 1.804153 0.000000 4.180228 2.530365 2.693429 3.515444 2.180094 2.786995 3.516589 1.101564 4.774678 3.723759 6.202100 4.213344 3.274056 3.146414 3.844325 3.801234 4.348309 0.000000 4.718127 3.899280 2.830124 2.473981 2.187580 3.503942 2.786086 1.100897 5.360643 5.197367 6.840875 5.924085 2.870803 3.744937 3.125829 2.581323 3.806039 1.803680 0.000000 4.097981 3.195714 3.458463 4.055142 2.175340 2.745397 2.865435 1.105785 5.136403 4.146222 6.453913 5.058495 4.114099 2.499077 2.678601 3.233658 3.855855 1.786782 1.791159 0.000000 2.125053 2.487449 2.743713 5.054106 3.312464 2.609984 4.197516 4.492365 1.105100 3.172837 2.200052 3.884252 3.908185 3.608351 4.877819 4.957128 3.861759 4.380156 5.245400 5.102750 0.000000 2.124348 3.623041 2.616364 4.524141 3.182468 2.985635 3.397888 4.665550 1.106348 4.525519 2.189859 5.511978 3.530344 3.885131 4.196458 4.045198 2.692146 4.938562 5.191332 5.289461 1.791178 0.000000 2.653944 2.124640 4.553913 6.821436 4.184756 2.696239 5.178280 4.845139 3.124505 1.107849 3.450009 2.193088 5.909594 2.910394 5.297431 6.178144 5.135873 4.594974 5.909856 4.897377 2.864026 4.177115 0.000000 3.397791 2.121418 4.805183 6.749321 4.007603 2.703294 5.056319 4.129452 4.339358 1.111888 4.988130 2.192218 6.085216 2.409582 4.922574 5.996416 5.360986 3.850742 5.226503 3.860472 4.102111 5.225174 1.797327 0.000000 3.397048 4.835052 4.894881 6.961432 5.402289 4.617171 5.737032 6.798501 2.174892 5.062554 1.105983 5.808057 5.858938 5.357020 6.328834 6.508963 4.960704 6.862437 7.497892 7.299151 2.567569 2.525478 4.257106 5.885191 0.000000 2.651491 4.766063 4.944724 6.934667 4.977217 4.100418 4.958332 6.430954 2.179508 4.946623 1.104186 6.072310 6.021663 4.543718 5.307258 5.841800 4.091204 6.728776 7.156455 6.714355 3.112849 2.550367 4.102635 5.481403 1.791766 0.000000 2.696104 4.007247 5.022403 7.298646 5.091892 3.879028 5.569278 6.341073 2.182373 3.795561 1.104376 4.675491 6.251886 4.366420 5.904602 6.532517 4.966620 6.360995 7.225467 6.613404 2.539629 3.108649 2.806085 4.481715 1.793604 1.787911 0.000000 5.047885 3.395202 6.056274 8.115128 5.809923 4.598582 7.103006 5.894068 5.349374 2.173734 5.729473 1.105370 7.239795 4.743019 7.211331 7.973270 7.306806 5.221333 6.924953 5.909119 4.698050 6.333717 2.542680 2.540515 6.299195 6.528292 4.990446 0.000000 4.930705 2.671313 5.074846 6.840965 4.861267 4.038998 6.305141 4.603184 5.286860 2.177831 6.111085 1.103655 6.089394 4.290080 6.490928 7.011974 6.723681 3.750290 5.537828 4.724165 4.527941 6.073437 3.108958 2.539914 6.690184 6.927822 5.652819 1.792842 0.000000 4.454669 2.675608 4.841802 6.914945 5.009918 4.035887 6.405012 5.253936 4.352452 2.175495 4.943711 1.103681 5.918044 4.589577 6.779902 7.169663 6.548567 4.509994 6.186319 5.601084 3.454780 5.206199 2.539249 3.108170 5.323554 5.903870 4.450293 1.792658 1.788044 0.000000 4.795717 4.531982 2.012535 2.088960 3.436452 4.427587 4.055253 4.030668 4.242895 5.937872 5.611424 6.380659 1.108608 5.412763 5.120875 3.868203 4.157654 4.044635 3.900460 5.108455 3.901192 3.613784 6.230507 6.635984 5.684276 6.158401 6.319868 7.459524 6.373495 5.955783 0.000000 0.9309266 0.5299023 0.4257925 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= 163 163 163 163 164 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 6555 NPrTT= 32712 LenC2= 6197 LenP2D= 20615. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 3.19D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 162 162 162 162 162 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -653.462656523599 -653.577947918070 -0.115291394470 -653.668867856381 -0.090919938311 -653.016290590186 0.652577266195 -653.727434448136 -0.711143857950 -653.788976117853 -0.061541669717 -653.794971093000 -0.005994975147 -653.795445595358 -0.000474502358 -653.795467611443 -0.000022016085 -653.795470555873 -0.000002944431 -653.795389789198 0.000080766676 -653.795389869758 -0.000000080560 -653.795389931670 -0.000000061912 -653.795390033726 -0.000000102056 -653.795390050384 -0.000000016659 -653.795390050624 -0.000000000240 -653.795390050651 -0.000000000027 -653.795390050643 0.000000000008 -653.795390051 18 6.514558102877e+02 -3.379508465591e+03 1.149397923401e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502511. IVT= 103272 IEndB= 103272 NGot= 939524096 MDV= 843350234 LenX= 843350234 LenY= 843322237 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.95176082e-01 -1.52973355e-01 -5.14391248e-02 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 8 8 8 8 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 1 1 0.002287603 -0.013904731 -0.016715978 -0.003207047 0.013074743 0.007019439 0.016407627 -0.008359148 0.013539330 -0.059385162 0.026833241 -0.012901977 0.007317346 0.001272697 -0.015142426 -0.007551556 0.009710468 -0.002214730 -0.011500867 -0.007146421 -0.003960419 -0.004223318 0.014760587 0.005042550 0.000330037 -0.006281430 0.002387133 -0.001471426 0.000590190 0.004257169 0.001133610 -0.005472976 0.001450951 0.005543346 0.002240166 0.003124953 0.039049756 -0.019055147 0.011020288 -0.005137745 0.004471289 -0.000196149 0.003259346 0.002748369 -0.005193757 -0.000243658 0.001965163 0.000307207 0.002575299 -0.002572137 0.000275373 0.002156350 -0.001257311 0.000264779 -0.001083715 -0.001461944 -0.001706768 0.002648267 -0.000773157 -0.007331928 -0.001705806 -0.003436290 0.001470708 0.000825668 -0.004202179 0.006759385 0.004230134 0.000023606 -0.001247568 0.005680430 0.000883226 -0.003790832 -0.000905644 -0.003817497 0.005986531 -0.002924284 -0.001670761 -0.002707047 0.004778293 0.002942361 0.000759557 0.007054032 0.000063746 -0.000426170 -0.001117170 0.003734981 -0.002032790 -0.001038018 -0.004115947 0.001545379 -0.003781729 -0.001787755 0.010357806 0.059385162 0.010024723 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -653.809468458087 -653.809479556268 -0.000011098181 -653.809479500820 0.000000055448 -653.809479589392 -0.000000088573 -653.809479592059 -0.000000002666 -653.809479596900 -0.000000004841 -653.809479596983 -0.000000000083 -653.809479596985 -0.000000000002 -653.809479597 8 6.506899124054e+02 -3.333169949511e+03 1.126736778004e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502511. IVT= 103272 IEndB= 103272 NGot= 939524096 MDV= 843350234 LenX= 843350234 LenY= 843322237 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= 13861 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 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 -18.807117 -18.769947 -18.765293 -18.762582 -10.025859 -9.999103 -9.979766 -9.946809 -9.934171 -9.890493 -9.889170 -9.887181 -9.883916 -1.005668 -0.965565 -0.933405 -0.906150 -0.743309 -0.690981 -0.678461 -0.628580 -0.608293 -0.592928 -0.559021 -0.533824 -0.490121 -0.462020 -0.456839 -0.437849 -0.420701 -0.408718 -0.403112 -0.401397 -0.394351 -0.368218 -0.366048 -0.352244 -0.349678 -0.339679 -0.338289 -0.335009 -0.318741 -0.317372 -0.315536 -0.310526 -0.299786 -0.288050 -0.261093 -0.250191 -0.230423 -0.221859 -0.212883 -0.052791 0.032219 0.063930 0.080076 0.080355 0.093133 0.099393 0.104671 0.113544 0.119024 0.121880 0.132764 0.138539 0.147822 0.160354 0.165184 0.168430 0.170833 0.171183 0.179775 0.182526 0.185247 0.187167 0.193902 0.199492 0.202538 0.209595 0.210853 0.216570 0.228722 0.238001 0.258710 0.270360 0.273419 0.276935 0.281187 0.290639 0.298478 0.304524 0.308354 0.318738 0.343008 0.351659 0.359490 0.367974 0.382966 0.388087 0.399426 0.408729 0.435171 0.442661 0.475932 0.476912 0.488571 0.509001 0.528432 0.551760 0.576534 0.615419 0.633696 0.707452 0.754924 0.764020 0.814629 0.832207 0.848951 0.854709 0.861775 0.894447 0.903287 0.934587 0.936434 0.955006 0.963629 0.995190 0.998788 1.013362 1.044761 1.060137 1.070660 1.076872 1.090519 1.094146 1.099188 1.126612 1.140664 1.152568 1.168821 1.172435 1.186331 1.212219 1.239738 1.252719 1.293511 1.298178 1.313869 1.350048 1.582074 1.706074 1.758121 1.879388 22.369449 22.449970 22.515784 22.531109 22.591375 22.625867 22.635735 22.641911 22.642962 41.474703 41.528078 41.537404 41.578711 29.115457 29.117024 29.117540 29.117107 15.957535 15.960119 15.960703 15.959624 15.959776 15.956612 15.955350 15.955403 15.956599 2.498083 2.379165 2.819499 2.654996 1.581185 1.503914 1.525508 1.369876 1.644767 1.725563 1.503620 1.494272 1.545963 1.453143 1.521375 1.455354 1.371973 1.411555 1.364608 1.319874 1.621837 1.352972 1.296729 1.256634 1.366485 1.208247 1.286133 1.220666 1.340343 1.244279 1.325888 1.337716 1.897828 1.981151 2.308399 2.213471 2.302466 2.285742 2.264830 2.254695 2.262976 2.132003 1.829688 1.198836 1.669528 1.143808 1.395925 1.444219 1.209662 1.339591 1.183051 1.357327 1.257561 1.326181 1.337709 1.048913 1.182641 1.338006 0.951682 1.239163 1.199092 1.400930 1.388871 1.241525 1.618507 1.481689 1.473552 1.551631 1.869739 1.785920 1.652360 1.371494 1.655665 1.637292 1.548176 1.474730 1.248902 1.684338 1.500067 1.516387 1.656801 2.099113 1.314352 1.808230 2.492812 1.660558 2.681829 2.110179 1.701788 2.081668 2.137752 2.626164 2.157585 2.380904 2.171037 2.068181 2.069870 2.915676 2.208671 2.725269 2.483504 2.462015 2.640399 2.817291 2.774416 2.993232 2.760973 2.926004 2.993280 2.958347 2.832921 2.993942 3.128880 2.802758 3.083901 2.815869 2.725114 2.694599 2.591331 2.595710 2.647602 2.649576 2.681324 2.638140 2.772025 2.873210 2.679105 2.718846 2.798142 2.967893 2.815485 2.854902 2.904268 2.832214 3.060317 3.036097 4.981984 5.272793 5.266446 5.241421 57.396429 57.406314 57.404236 57.411294 57.394775 57.384648 57.385523 57.389623 57.383670 105.848499 105.848220 105.842927 105.846394 6.506899124054D+02 PT1807.200S 2017-11-28T01:27:45.000+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 28 29 30 31 O O O O 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 H H -0.241913 -0.266904 -0.251896 -0.218148 0.344479 -0.067881 -0.755097 -0.760297 -0.214576 -0.214086 -0.702488 -0.693934 -0.002192 0.215311 0.221928 0.263094 0.241878 0.258109 0.262008 0.215229 0.229877 0.201070 0.216958 0.199233 0.207116 0.229509 0.216872 0.206986 0.229468 0.227763 0.202526 0.00000 -9.99910 -9.97977 -9.94681 -9.93417 -9.89049 -9.88917 -9.88718 -9.88392 -1.00567 -0.96556 -0.93341 -0.90615 -0.74331 -0.69098 -0.67846 -0.62858 -0.60829 -0.59293 -0.55902 -0.53382 -0.49012 -0.46202 -0.45684 -0.43785 -0.42070 -0.40872 -0.40311 -0.40140 -0.39435 -0.36822 -0.36605 -0.35224 -0.34968 -0.33968 -0.33829 -0.33501 -0.31874 -0.31737 -0.31554 -0.31053 -0.29979 -0.28805 -0.26109 -0.25019 -0.23042 -0.22186 -0.21288 -0.05279 0.03222 0.06393 0.08008 0.08035 0.09313 0.09939 0.10467 0.11354 0.11902 0.12188 0.13276 0.13854 0.14782 0.16035 0.16518 0.16843 0.17083 0.17118 0.17978 0.18253 0.18525 0.18717 0.19390 0.19949 0.20254 0.20960 0.21085 0.21657 0.22872 0.23800 0.25871 0.27036 0.27342 0.27694 0.28119 0.29064 0.29848 0.30452 0.30835 0.31874 0.34301 0.35166 0.35949 0.36797 0.38297 0.38809 0.39943 0.40873 0.43517 0.44266 0.47593 0.47691 0.48857 0.50900 0.52843 0.55176 0.57653 0.61542 0.63370 0.70745 0.75492 0.76402 0.81463 0.83221 0.84895 0.85471 0.86178 0.89445 0.90329 0.93459 0.93643 0.95501 0.96363 0.99519 0.99879 1.01336 1.04476 1.06014 1.07066 1.07687 1.09052 1.09415 1.09919 1.12661 1.14066 1.15257 1.16882 1.17244 1.18633 1.21222 1.23974 1.25272 1.29351 1.29818 1.31387 1.35005 1.58207 1.70607 1.75812 1.87939 22.36945 22.44997 22.51578 22.53111 22.59137 22.62587 22.63573 22.64191 22.64296 41.47470 41.52808 41.53740 41.57871 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 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 -18.80712 -18.76995 -18.76529 -18.76258 -10.02586 -9.99910 -9.97977 -9.94681 -9.93417 -9.89049 -9.88917 -9.88718 -9.88392 -1.00567 -0.96556 -0.93341 -0.90615 -0.74331 -0.69098 -0.67846 -0.62858 -0.60829 -0.59293 -0.55902 -0.53382 -0.49012 -0.46202 -0.45684 -0.43785 -0.42070 -0.40872 -0.40311 -0.40140 -0.39435 -0.36822 -0.36605 -0.35224 -0.34968 -0.33968 -0.33829 -0.33501 -0.31874 -0.31737 -0.31554 -0.31053 -0.29979 -0.28805 -0.26109 -0.25019 -0.23042 -0.22186 -0.21288 -0.05279 0.03222 0.06393 0.08008 0.08035 0.09313 0.09939 0.10467 0.11354 0.11902 0.12188 0.13276 0.13854 0.14782 0.16035 0.16518 0.16843 0.17083 0.17118 0.17978 0.18253 0.18525 0.18717 0.19390 0.19949 0.20254 0.20960 0.21085 0.21657 0.22872 0.23800 0.25871 0.27036 0.27342 0.27694 0.28119 0.29064 0.29848 0.30452 0.30835 0.31874 0.34301 0.35166 0.35949 0.36797 0.38297 0.38809 0.39943 0.40873 0.43517 0.44266 0.47593 0.47691 0.48857 0.50900 0.52843 0.55176 0.57653 0.61542 0.63370 0.70745 0.75492 0.76402 0.81463 0.83221 0.84895 0.85471 0.86178 0.89445 0.90329 0.93459 0.93643 0.95501 0.96363 0.99519 0.99879 1.01336 1.04476 1.06014 1.07066 1.07687 1.09052 1.09415 1.09919 1.12661 1.14066 1.15257 1.16882 1.17244 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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 1.13239 0.85935 0.94364 0.90924 1.32360 0.98842 1.10016 0.48562 0.20477 0.31848 1.13239 0.85934 0.94248 0.92803 0.97139 1.26412 1.17726 0.18789 0.43727 0.37570 1.13242 0.85927 0.95206 0.89715 1.11958 1.22456 1.06871 0.27459 0.45364 0.27375 1.13255 0.85917 0.97679 0.86299 1.10830 1.02155 1.24105 0.30409 0.34733 0.39260 1.17459 0.81382 0.75280 0.49353 0.88518 0.90179 0.68352 0.01574 -0.00898 -0.01994 1.17458 0.81390 0.75875 0.53723 0.86368 0.72641 0.88580 0.03639 0.07497 0.16260 1.17420 0.81428 0.72275 0.71243 0.91611 0.92093 0.88964 0.19910 0.19972 0.17085 1.17420 0.81430 0.72303 0.71234 0.95307 0.84248 0.93126 0.22646 0.11687 0.22655 1.17442 0.81423 0.74693 0.59988 0.94632 0.86536 0.76614 0.14945 0.06344 0.09488 1.17443 0.81419 0.74689 0.60060 0.69687 0.95811 0.92145 0.02600 0.15304 0.11646 1.17424 0.81433 0.72627 0.68316 0.90357 0.88673 0.92285 0.19435 0.15594 0.21926 1.17423 0.81435 0.72678 0.68039 0.90861 0.91584 0.89257 0.19030 0.20938 0.16977 1.17466 0.81413 0.81810 0.34693 0.78835 0.75779 0.91391 0.09538 0.14204 0.13056 0.51486 0.28470 0.50816 0.27906 0.50690 0.23341 0.50754 0.24759 0.50603 0.23755 0.50670 0.23497 0.50862 0.28588 0.51252 0.26077 0.51690 0.28059 0.51477 0.26994 0.51553 0.29206 0.50783 0.28707 0.50898 0.26435 0.50984 0.27363 0.50808 0.28565 0.50894 0.26424 0.50871 0.26277 0.50796 0.29239 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 O O O O 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 H H -0.265672 -0.275882 -0.255724 -0.246424 0.307945 -0.034324 -0.719994 -0.720569 -0.221066 -0.208041 -0.680687 -0.682221 0.018140 0.200446 0.212782 0.259694 0.244874 0.256416 0.258336 0.205500 0.226713 0.202510 0.215289 0.192408 0.205099 0.226665 0.216532 0.206267 0.226819 0.228518 0.199651 0.00000 1.09611364e+00 -1.69159802e-01 -1.12281703e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7860 -0.4300 -0.2854 2.8334 -85.8213 -78.7554 -76.0947 5.9117 1.5417 -5.6943 -5.5975 1.4684 4.1291 5.9117 1.5417 -5.6943 76.9614 -5.5327 3.0092 3.6610 -13.9848 -7.4897 -9.4564 3.2096 2.4451 1.5125 -2283.6682 -1193.6927 -473.1353 196.1740 20.5066 101.2840 -3.3849 -47.1104 -11.2350 -569.2772 -423.6727 -288.2036 -22.2272 0.8439 38.8856 0 -653.8094796 7.418E-9 1.119E-5 -4.1616162,1.0917208,3.0698954,4.3952362,1.1462105,-4.2335744 C01 [X(C9H18O4)] 1.0961136 -0.1691598 -0.1122817 @ -0.000000129 0.000016747 0.000005368 0.000014836 0.000003303 0.000024772 -0.000015996 0.000019875 -0.000012275 0.000014085 -0.000013626 0.000012857 0.000018855 -0.000036466 0.000039056 -0.000026203 -0.000018761 -0.000033348 -0.000026241 -0.000023715 -0.000010787 -0.000000951 0.000021888 -0.000003404 0.000003663 -0.000018505 -0.000000758 -0.000007496 0.000016542 0.000000757 0.000006937 0.000009618 0.000005173 -0.000006434 0.000000882 -0.000002039 0.000005732 0.000000425 -0.000019247 -0.000000181 0.000012725 -0.000001778 0.000005675 0.000004213 0.000001073 0.000006804 0.000001757 0.000003400 0.000003232 0.000004097 -0.000001419 -0.000003799 -0.000001609 0.000001659 -0.000000667 -0.000001729 0.000000102 -0.000002227 -0.000002705 -0.000002599 0.000002311 0.000003408 -0.000005730 0.000000243 -0.000004807 0.000007347 0.000002007 0.000000432 0.000002647 -0.000000681 -0.000000046 -0.000003771 0.000001041 -0.000001872 -0.000002887 0.000002440 0.000002070 -0.000001723 0.000000309 -0.000003214 0.000002752 0.000001585 0.000004272 0.000000732 -0.000000729 0.000001649 -0.000001066 0.000002639 0.000004605 -0.000002875 -0.000000662 -0.000001453 -0.000001988 172.09389999999996 AuxInfo=1/0/N:11,12,7,8,9,10,13,6,5,4,1,2,3/E:(1,2)(3,4)(5,6)(11,12)/CRV:7.3,10.1/rA:31OOOO1CCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s2s5;s5;s5;s1;s2;s9;s10;s3s4;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000219460 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C9H18O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.09389999999996 0 1 AuxInfo=1/0/N:11,12,7,8,9,10,13,6,5,4,1,2,3/E:(1,2)(3,4)(5,6)(11,12)/CRV:7.3,10.1/rA:31OOOO1CCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s2s5;s5;s5;s1;s2;s9;s10;s3s4;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11697.inp" -scrdir="/scratch/" chk=000219460-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 000219460 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 16 16 16 16 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 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 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 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 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 (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| 0.000189 0.000052 0.102922 0.031066 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.220483e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 901.9337698102 166 384 166 52 52 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 31 31 31 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 0 172.09389999999996 AuxInfo=1/0/N:11,12,7,8,9,10,13,6,5,4,1,2,3/E:(1,2)(3,4)(5,6)(11,12)/CRV:7.3,10.1/rA:31OOOO1CCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s2s5;s5;s5;s1;s2;s9;s10;s3s4;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.420904 0.000000 3.004618 2.793512 0.000000 5.117991 4.885475 2.362917 0.000000 2.556020 2.437188 1.521336 2.949841 0.000000 1.457885 1.448073 2.435935 4.428132 1.558466 0.000000 2.958749 3.794301 2.496710 3.150824 1.539737 2.535957 0.000000 3.872948 2.874347 2.504016 3.091575 1.540941 2.537724 2.571039 0.000000 1.488436 2.955793 2.934689 5.141637 3.239533 2.514937 3.734300 4.634881 0.000000 2.992748 1.481288 4.239838 6.363270 3.778635 2.447664 4.969568 4.117804 3.597908 0.000000 2.421599 4.102665 4.457253 6.612922 4.680326 3.736321 4.990056 6.071206 1.528879 4.278642 0.000000 4.345684 2.421621 5.002320 7.029170 4.834634 3.749417 6.200225 4.918495 4.610253 1.527046 5.236509 0.000000 4.314868 4.069554 1.380823 1.248411 2.527512 3.759170 3.092036 3.060201 4.107509 5.538625 5.578731 6.153527 0.000000 2.008012 2.116416 3.400640 5.103299 2.162559 1.112726 2.758346 2.756158 3.376757 2.628929 4.362779 4.053264 4.631972 0.000000 3.258719 4.112954 3.456753 4.064026 2.174935 2.782905 1.105294 2.828798 4.350760 5.074464 5.457115 6.404270 4.122417 2.542396 0.000000 3.989325 4.610513 2.783116 2.511194 2.184127 3.501705 1.101164 2.816084 4.569511 5.892136 5.869796 7.015701 2.854752 3.766450 1.790186 0.000000 2.595257 4.079340 2.728673 3.672786 2.187188 2.756015 1.102319 3.523816 3.170392 5.158809 4.258382 6.446509 3.393065 3.098698 1.782656 1.804153 0.000000 4.180228 2.530366 2.693430 3.515444 2.180095 2.786996 3.516590 1.101564 4.774679 3.723759 6.202101 4.213344 3.274056 3.146414 3.844326 3.801234 4.348309 0.000000 4.718127 3.899280 2.830124 2.473980 2.187580 3.503943 2.786085 1.100896 5.360643 5.197367 6.840875 5.924086 2.870803 3.744937 3.125829 2.581322 3.806039 1.803681 0.000000 4.097981 3.195714 3.458463 4.055142 2.175341 2.745398 2.865435 1.105786 5.136403 4.146222 6.453914 5.058495 4.114099 2.499077 2.678602 3.233659 3.855856 1.786783 1.791159 0.000000 2.125054 2.487449 2.743713 5.054106 3.312464 2.609984 4.197516 4.492365 1.105100 3.172837 2.200051 3.884252 3.908185 3.608351 4.877820 4.957128 3.861759 4.380157 5.245400 5.102750 0.000000 2.124348 3.623041 2.616364 4.524141 3.182469 2.985634 3.397889 4.665550 1.106347 4.525519 2.189859 5.511978 3.530344 3.885131 4.196459 4.045198 2.692146 4.938563 5.191332 5.289462 1.791178 0.000000 2.653944 2.124640 4.553913 6.821435 4.184755 2.696238 5.178280 4.845139 3.124505 1.107850 3.450009 2.193087 5.909594 2.910394 5.297431 6.178144 5.135873 4.594974 5.909856 4.897377 2.864025 4.177114 0.000000 3.397792 2.121418 4.805183 6.749321 4.007604 2.703295 5.056319 4.129453 4.339359 1.111888 4.988131 2.192218 6.085217 2.409583 4.922575 5.996417 5.360987 3.850743 5.226503 3.860472 4.102112 5.225174 1.797328 0.000000 3.397048 4.835051 4.894880 6.961432 5.402289 4.617169 5.737032 6.798501 2.174891 5.062554 1.105982 5.808056 5.858938 5.357020 6.328834 6.508963 4.960704 6.862437 7.497892 7.299151 2.567569 2.525477 4.257105 5.885191 0.000000 2.651492 4.766063 4.944723 6.934666 4.977216 4.100417 4.958332 6.430954 2.179508 4.946623 1.104186 6.072310 6.021662 4.543719 5.307258 5.841800 4.091204 6.728777 7.156454 6.714355 3.112848 2.550366 4.102635 5.481404 1.791765 0.000000 2.696103 4.007246 5.022401 7.298645 5.091891 3.879027 5.569277 6.341073 2.182372 3.795561 1.104376 4.675490 6.251885 4.366420 5.904602 6.532516 4.966619 6.360995 7.225466 6.613403 2.539629 3.108648 2.806085 4.481715 1.793604 1.787910 0.000000 5.047885 3.395202 6.056274 8.115128 5.809923 4.598581 7.103006 5.894068 5.349374 2.173734 5.729473 1.105369 7.239795 4.743019 7.211332 7.973271 7.306806 5.221333 6.924953 5.909119 4.698050 6.333717 2.542681 2.540515 6.299195 6.528292 4.990446 0.000000 4.930705 2.671313 5.074846 6.840965 4.861266 4.038998 6.305141 4.603184 5.286860 2.177830 6.111085 1.103655 6.089394 4.290080 6.490929 7.011974 6.723682 3.750291 5.537829 4.724165 4.527941 6.073437 3.108958 2.539914 6.690183 6.927822 5.652819 1.792842 0.000000 4.454668 2.675607 4.841802 6.914945 5.009917 4.035887 6.405012 5.253936 4.352452 2.175494 4.943711 1.103680 5.918044 4.589577 6.779903 7.169663 6.548567 4.509994 6.186319 5.601083 3.454780 5.206198 2.539249 3.108169 5.323553 5.903870 4.450293 1.792658 1.788044 0.000000 4.795717 4.531982 2.012535 2.088960 3.436452 4.427587 4.055253 4.030668 4.242895 5.937871 5.611424 6.380659 1.108607 5.412763 5.120875 3.868202 4.157654 4.044635 3.900460 5.108455 3.901193 3.613784 6.230506 6.635984 5.684275 6.158401 6.319868 7.459524 6.373495 5.955783 0.000000 C9H18O4 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 0 172.09389999999996 AuxInfo=1/0/N:11,12,7,8,9,10,13,6,5,4,1,2,3/E:(1,2)(3,4)(5,6)(11,12)/CRV:7.3,10.1/rA:31OOOO1CCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s2s5;s5;s5;s1;s2;s9;s10;s3s4;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9309266 0.5299023 0.4257925 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= 6555 NPrTT= 32712 LenC2= 6197 LenP2D= 20615. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 3.19D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 162 162 162 162 162 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -653.483817080126 -653.590798234789 -0.106981154662 -653.632251061377 -0.041452826588 -653.196671415823 0.435579645554 -653.772976498715 -0.576305082892 -653.807000988440 -0.034024489725 -653.809279116209 -0.002278127769 -653.809353636931 -0.000074520722 -653.809361429648 -0.000007792717 -653.809458913827 -0.000097484180 -653.809459078657 -0.000000164830 -653.809458993608 0.000000085049 -653.809459223394 -0.000000229786 -653.809459231840 -0.000000008445 -653.809459232053 -0.000000000214 -653.809459232125 -0.000000000072 -653.809459232124 0.000000000001 -653.809459232 17 6.506899446223e+02 -3.333169957210e+03 1.126736783546e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502791. IVT= 103552 IEndB= 103552 NGot= 402653184 MDV= 306479042 LenX= 306479042 LenY= 306451045 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= 13861 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98408293. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 6.18D-15 1.04D-09 XBig12= 1.27D+02 5.58D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 6.18D-15 1.04D-09 XBig12= 9.67D+01 3.78D+00. 93 vectors produced by pass 2 Test12= 6.18D-15 1.04D-09 XBig12= 2.26D-01 4.89D-02. 93 vectors produced by pass 3 Test12= 6.18D-15 1.04D-09 XBig12= 9.28D-05 7.34D-04. 43 vectors produced by pass 4 Test12= 6.18D-15 1.04D-09 XBig12= 4.64D-09 6.30D-06. 3 vectors produced by pass 5 Test12= 6.18D-15 1.04D-09 XBig12= 1.99D-13 3.23D-08. 1 vectors produced by pass 6 Test12= 6.18D-15 1.04D-09 XBig12= 1.39D-16 1.13D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 419 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 112.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 125.362 0.284 109.876 -0.364 -4.444 102.223 198.080 6.290 160.481 0.218 -8.377 169.512 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1418.800S 2017-11-28T01:34:11.000+01:00 -18.80712 -18.76995 -18.76530 -18.76258 -10.02586 -9.99910 -9.97977 -9.94680 -9.93418 -9.89049 -9.88916 -9.88717 -9.88391 -1.00567 -0.96557 -0.93341 -0.90615 -0.74331 -0.69098 -0.67846 -0.62857 -0.60829 -0.59293 -0.55902 -0.53383 -0.49012 -0.46202 -0.45684 -0.43785 -0.42070 -0.40871 -0.40311 -0.40140 -0.39435 -0.36821 -0.36605 -0.35224 -0.34968 -0.33967 -0.33829 -0.33501 -0.31874 -0.31737 -0.31554 -0.31052 -0.29979 -0.28805 -0.26109 -0.25019 -0.23043 -0.22187 -0.21288 -0.05280 0.03222 0.06393 0.08008 0.08036 0.09315 0.09940 0.10467 0.11354 0.11903 0.12189 0.13277 0.13855 0.14783 0.16035 0.16519 0.16843 0.17083 0.17119 0.17977 0.18253 0.18525 0.18716 0.19391 0.19947 0.20254 0.20959 0.21085 0.21654 0.22873 0.23800 0.25871 0.27036 0.27342 0.27694 0.28119 0.29064 0.29850 0.30453 0.30836 0.31875 0.34302 0.35165 0.35948 0.36801 0.38298 0.38808 0.39943 0.40874 0.43523 0.44267 0.47593 0.47691 0.48859 0.50898 0.52841 0.55179 0.57659 0.61541 0.63370 0.70746 0.75494 0.76403 0.81464 0.83222 0.84895 0.85472 0.86177 0.89443 0.90328 0.93457 0.93644 0.95499 0.96363 0.99518 0.99877 1.01335 1.04476 1.06014 1.07066 1.07688 1.09053 1.09415 1.09919 1.12661 1.14065 1.15255 1.16882 1.17243 1.18634 1.21221 1.23975 1.25269 1.29351 1.29818 1.31386 1.35006 1.58206 1.70608 1.75813 1.87938 22.36944 22.44997 22.51578 22.53111 22.59138 22.62587 22.63574 22.64192 22.64296 41.47470 41.52807 41.53740 41.57871 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 O O O O 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 H H -0.265669 -0.275957 -0.255706 -0.246383 0.307839 -0.034128 -0.719771 -0.720604 -0.221235 -0.207867 -0.680594 -0.682246 0.018088 0.200347 0.212731 0.259662 0.244824 0.256448 0.258350 0.205515 0.226771 0.202556 0.215213 0.192360 0.205076 0.226631 0.216510 0.206261 0.226812 0.228509 0.199659 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 O O C C C C C C C C C -0.265669 -0.275957 -0.255706 -0.246383 0.307839 0.166219 -0.002555 -0.000291 0.208092 0.199705 -0.032377 -0.020664 0.217747 0.00000 1.10614043e+00 -5.41363964e-02 1.27975183e-01 1.25361836e+02 2.83873681e-01 1.09876419e+02 -3.64107390e-01 -4.44402094e+00 1.02223191e+02 -11.3433 -5.0362 0.0002 0.0003 0.0005 5.5465 33.9865 41.2135 55.3433 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 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 33.5150 41.0987 55.2433 75.1767 88.7336 97.3414 123.9987 170.2262 183.2178 202.4116 221.3738 233.1454 234.2106 247.4424 255.7119 259.9859 302.1436 314.0351 355.4287 381.9475 429.8707 509.2506 529.8021 650.3669 678.1353 754.0482 783.6335 805.3405 809.5792 845.1071 895.9215 927.5055 934.3016 960.1746 963.3155 1008.2968 1016.1115 1033.2299 1059.3863 1099.6918 1108.1632 1113.0000 1136.2357 1140.6765 1157.4873 1214.2260 1246.4308 1249.3350 1252.2356 1308.4164 1341.9484 1355.9823 1357.1620 1372.3741 1379.4497 1391.2751 1395.0268 1399.3483 1458.5861 1459.2169 1459.9497 1467.4061 1473.1640 1476.6115 1480.7568 1486.8288 1488.5872 1494.0658 1615.6108 2945.1252 2956.3313 2986.3451 2992.9193 2993.9012 2998.6634 3002.5904 3013.6438 3015.7347 3055.5715 3084.2660 3091.3652 3093.1132 3095.6055 3097.2104 3100.4398 3122.9916 3129.2284 2.7469 2.4046 3.9170 2.8449 1.9665 3.6604 2.9544 1.1900 3.4282 1.8785 3.6386 1.4584 1.2353 1.9709 2.7429 1.7774 2.8735 3.1124 2.8244 3.2682 3.5357 3.7255 3.9462 4.3917 5.3522 5.4531 3.3840 1.1023 1.1215 2.9713 2.2014 2.5707 1.4611 4.1745 1.6014 2.1621 1.4751 3.0447 5.2575 4.9253 2.6463 2.1371 1.4535 1.5449 2.1055 3.9251 1.2361 2.0216 1.1472 1.2890 1.1904 1.1656 1.2447 1.3128 1.2131 1.2586 1.2454 1.2576 1.0425 1.0419 1.0480 1.0495 1.0597 1.0656 1.0462 1.0545 1.0748 1.0805 8.0955 1.0618 1.0829 1.0361 1.0573 1.0374 1.0378 1.0379 1.0899 1.1009 1.1040 1.0987 1.0990 1.0960 1.1021 1.0958 1.1011 1.1016 1.1016 0.0018 0.0024 0.0070 0.0095 0.0091 0.0204 0.0268 0.0203 0.0678 0.0453 0.1051 0.0467 0.0399 0.0711 0.1057 0.0708 0.1546 0.1808 0.2102 0.2809 0.3849 0.5692 0.6526 1.0945 1.4502 1.8268 1.2244 0.4212 0.4331 1.2503 1.0411 1.3030 0.7515 2.2675 0.8755 1.2951 0.8973 1.9151 3.4764 3.5093 1.9147 1.5598 1.1056 1.1843 1.6620 3.4095 1.1315 1.8591 1.0599 1.3001 1.2631 1.2627 1.3507 1.4568 1.3600 1.4354 1.4279 1.4509 1.3068 1.3071 1.3162 1.3314 1.3550 1.3689 1.3516 1.3735 1.4032 1.4211 12.4500 5.4260 5.5762 5.4444 5.5801 5.4786 5.4983 5.5132 5.8321 5.8988 6.0731 6.1577 6.1877 6.1779 6.2222 6.1932 6.2365 6.3303 6.3555 0.0599 0.1190 0.6416 0.3828 1.7308 0.7887 7.4437 1.3629 8.5232 2.6425 0.4376 3.7568 0.3360 4.6330 3.6596 5.8190 0.6859 5.3247 16.4770 4.5912 7.3259 10.4739 8.3413 1.5245 7.7699 8.3246 7.5869 5.3027 3.1303 6.7120 8.1866 12.4516 6.0337 204.9857 1.5994 26.7585 35.1958 73.8587 264.9838 209.4671 73.9414 10.2868 7.3998 9.7858 14.6876 14.3715 2.7224 21.0317 1.5036 16.2659 0.9403 9.0301 0.4657 6.7909 26.8456 21.4043 50.9961 20.4387 10.4121 10.0196 1.5590 1.4281 10.2338 28.7037 6.0639 10.3642 16.9416 3.6652 283.3593 44.4881 58.2212 31.8013 37.6761 18.0454 11.3902 29.3229 56.1780 34.5100 7.4820 37.2776 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