Gaussian 09 GINC-KIMIK2029 CBGUSER 000247708 EM64L-G09RevD.01 25-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 212.1362999999999 0 1 AuxInfo=1/0/N:13,14,10,12,9,8,11,3,6,7,4,5,2,1/E:(9,10)/CRV:9.1,10.1/rA:28SOOOOO1O1CCCCCCCHHHHHHHHHHHHHH/rB:;;;s1;s1;s1;s2;s3s8;s9;s2s4s10;s5s8;s4;s1;s8;s9;s10;s10;s11;s12;s12;s3;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12876.inp" -scrdir="/scratch/" chk=000247708.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 000247708 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 32 16 16 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 2 3 3 4 4 5 8 8 8 9 9 10 10 10 11 12 12 13 13 13 14 14 14 5 6 7 14 8 11 9 22 11 13 12 9 12 15 10 16 11 17 18 19 20 21 23 24 25 26 27 28 1.7001 1.4459 1.4337 1.7317 1.4557 1.4414 1.4222 0.9925 1.4246 1.4456 1.4291 1.5606 1.5323 1.1107 1.542 1.1094 1.5312 1.1085 1.102 1.1002 1.1099 1.1119 1.1027 1.091 1.0959 1.1109 1.1006 1.0996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 7 8 9 11 1 2 2 2 9 9 12 3 3 3 8 8 10 9 9 9 11 11 17 2 2 2 4 4 10 5 5 5 8 8 20 4 4 4 23 23 24 1 1 1 26 26 27 1 1 1 1 1 1 2 3 4 5 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 13 13 13 14 14 14 14 14 14 6 7 14 7 14 14 11 22 13 12 9 12 15 12 15 15 8 10 16 10 16 16 11 17 18 17 18 18 4 10 19 10 19 19 8 20 21 20 21 21 23 24 25 24 25 25 26 27 28 27 28 28 106.6286 103.998 102.1169 120.8235 110.4627 110.813 110.2478 110.3797 115.5673 118.2021 106.3025 108.7879 103.8356 113.5408 112.5222 111.1963 111.4608 111.0339 102.9835 104.8713 112.6337 114.0609 103.9697 110.9338 112.2048 111.7668 111.604 106.4808 109.3886 105.7571 104.9589 104.4007 112.4354 119.5042 108.9938 111.3236 103.7005 111.8108 111.1934 109.5377 110.0033 110.4046 102.6211 111.8005 110.3691 111.2757 112.504 113.4784 113.6054 105.5957 105.3423 105.5675 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D64 D65 D66 6 7 14 5 5 5 6 6 6 7 7 7 11 11 11 8 8 8 22 22 22 13 13 13 11 11 11 1 1 1 2 2 2 12 12 12 15 15 15 2 2 2 9 9 9 15 15 15 3 3 3 8 8 8 16 16 16 9 9 9 17 17 17 18 18 18 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 5 14 14 14 14 14 14 14 14 14 8 8 8 11 11 11 9 9 9 11 11 11 13 13 13 12 12 12 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 26 27 28 26 27 28 26 27 28 9 12 15 4 10 19 8 10 16 2 10 19 23 24 25 8 20 21 3 10 16 3 10 16 3 10 16 5 20 21 5 20 21 5 20 21 11 17 18 11 17 18 11 17 18 2 4 19 2 4 19 2 4 19 -23.1728 -151.8974 92.7582 -61.7098 58.107 178.7132 51.401 171.2178 -68.176 -171.9697 -52.153 68.4532 -13.7909 108.8281 -132.6752 -84.1806 27.7356 154.9684 -70.7372 45.7903 168.2656 -61.8899 -174.6945 54.301 62.1385 -61.7165 179.5964 -92.7233 31.0685 148.7581 114.7164 -5.5098 -130.1036 -4.8502 -125.0764 110.3298 -132.2667 107.5071 -17.0867 83.3523 -40.1503 -162.937 -158.5075 77.99 -44.7968 -30.4042 -153.9067 83.3065 -99.349 20.9358 139.8974 21.1604 141.4453 -99.5932 144.8457 -94.8695 24.0921 -29.8646 85.5126 -147.7584 -149.5855 -34.2083 92.5207 91.2918 -153.331 -26.602 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 168 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 28 28 28 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= 6786 NPrTT= 33746 LenC2= 6339 LenP2D= 21062. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 2.85D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00313 0.00644 0.00806 0.00956 0.01085 0.01433 0.01616 0.01780 0.02977 0.03547 0.03606 0.04433 0.05110 0.05372 0.05622 0.05764 0.06136 0.06400 0.06466 0.06849 0.07032 0.07376 0.07974 0.08129 0.08785 0.09238 0.10116 0.10320 0.10779 0.11057 0.11533 0.12213 0.13723 0.14231 0.15541 0.15942 0.15963 0.15993 0.16080 0.16143 0.16533 0.16903 0.17802 0.19277 0.19789 0.21232 0.22159 0.24635 0.24804 0.25552 0.26799 0.27855 0.28937 0.30226 0.32362 0.32493 0.32524 0.32606 0.32662 0.32791 0.33105 0.33491 0.33603 0.33641 0.33751 0.33975 0.34182 0.34960 0.37013 0.37078 0.39375 0.40074 0.42732 0.44160 0.49469 0.53232 0.67049 1.00944 RFO step: Lambda=-4.10977965D-07. 1 2 3 0.00195303 0.00000256 0.00000000 0.00000213 0.00000017 0.00000017 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 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 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 D64 D65 D66 3.57821 3.07302 3.04408 3.58821 2.85327 2.78464 2.76551 1.89245 2.76189 2.79563 2.79070 2.94614 2.88879 2.09125 2.93301 2.08013 2.89831 2.07938 2.08572 2.08967 2.09001 2.08761 2.08691 2.09470 2.07955 2.07881 2.07532 2.07718 1.90404 1.85177 1.72204 2.10613 1.91671 1.92260 1.88597 1.85865 1.99532 1.98900 1.84182 1.92464 1.84908 1.99736 1.92975 1.91437 1.96958 1.94769 1.84099 1.78618 1.94516 1.97838 1.76810 1.95285 1.94065 1.96672 1.91600 1.91572 1.95884 1.82600 1.85086 1.85419 1.92669 2.04722 1.92860 1.93193 1.83706 1.94014 1.93246 1.89075 1.93235 1.92001 1.84292 1.92950 1.92452 1.91271 1.82227 1.83751 1.85569 1.97161 1.99209 1.96699 -0.17893 -2.47289 1.82057 -1.01656 1.06380 -3.12859 0.97302 3.05338 -1.13901 -2.94998 -0.86962 1.22117 -0.01653 2.14916 -2.06371 -1.54014 0.46281 2.63794 -1.29045 0.70961 2.86516 -1.10645 -3.09215 0.95424 1.17778 -0.96006 -3.02250 -1.74433 0.41268 2.45193 1.66963 -0.42592 -2.54581 -0.44955 -2.54510 1.61819 -2.62164 1.56599 -0.55390 1.22657 -0.92568 -3.02822 -2.98361 1.14733 -0.95521 -0.80337 -2.95563 1.22502 -1.41936 0.67985 2.82894 0.69137 2.79058 -1.34352 2.78829 -1.39568 0.75341 -0.72013 1.35505 -2.76455 -2.80950 -0.73432 1.42927 1.33274 -2.87526 -0.71168 0.00016 0.00005 0.00003 -0.00003 -0.00011 -0.00007 -0.00003 0.00007 0.00000 -0.00010 -0.00006 -0.00005 0.00001 0.00001 0.00004 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00004 -0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00003 -0.00004 0.00007 0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00011 -0.00015 0.00003 -0.00002 -0.00002 -0.00007 0.00004 0.00005 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00004 -0.00003 0.00000 0.00001 0.00005 -0.00004 0.00000 -0.00006 0.00002 0.00000 0.00000 0.00000 0.00004 0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00002 0.00001 0.00001 0.00003 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00004 0.00002 0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00008 -0.00005 0.00001 0.00000 0.00005 0.00002 -0.00001 0.00002 0.00003 0.00004 -0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00004 0.00007 0.00003 0.00000 0.00003 -0.00001 -0.00002 0.00000 -0.00001 -0.00005 -0.00002 -0.00003 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00003 -0.00005 -0.00001 0.00000 -0.00003 0.00001 0.00003 0.00004 -0.00002 0.00000 0.00003 -0.00003 -0.00001 0.00002 -0.00004 -0.00002 -0.00004 0.00000 0.00000 -0.00002 -0.00005 -0.00002 -0.00002 -0.00003 -0.00003 -0.00006 -0.00001 0.00003 0.00003 0.00001 0.00004 0.00000 0.00001 0.00004 -0.00005 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00002 0.00006 -0.00005 0.00001 0.00003 -0.00004 0.00001 0.00005 0.00003 -0.00005 -0.00007 -0.00002 0.00010 0.00000 -0.00008 0.00001 -0.00007 0.00003 0.00004 0.00007 0.00005 -0.00003 0.00005 0.00002 -0.00004 -0.00005 0.00001 -0.00002 -0.00002 -0.00014 0.00002 0.00015 -0.00010 -0.00002 0.00001 0.00001 0.00006 0.00004 -0.00005 0.00003 -0.00008 0.00008 -0.00004 0.00005 0.00004 0.00005 0.00003 -0.00004 -0.00004 -0.00002 -0.00002 -0.00007 -0.00008 0.00003 0.00002 0.00004 -0.00001 -0.00002 0.00000 0.00003 0.00002 0.00004 -0.00031 -0.00034 -0.00041 0.00033 0.00016 0.00032 0.00034 0.00034 0.00039 -0.00019 -0.00010 -0.00020 -0.00009 -0.00018 -0.00021 0.00086 0.00079 0.00084 0.00032 0.00033 0.00021 0.00038 0.00039 0.00026 0.00030 0.00031 0.00019 0.00033 0.00042 0.00032 0.00031 0.00041 0.00030 0.00044 0.00053 0.00043 -0.00016 -0.00012 -0.00017 -0.00023 -0.00019 -0.00024 -0.00013 -0.00009 -0.00014 0.00006 0.00000 0.00001 0.00005 -0.00001 0.00000 0.00013 0.00007 0.00008 0.00077 0.00010 0.00009 -0.00015 -0.00018 -0.00024 0.00012 0.00005 0.00023 -0.00015 -0.00018 0.00008 0.00020 -0.00001 0.00005 -0.00005 0.00000 0.00007 -0.00005 -0.00005 0.00003 -0.00004 0.00007 -0.00002 0.00000 0.00004 -0.00001 -0.00002 -0.00006 -0.00003 -0.00008 0.00005 -0.00008 0.00018 -0.00014 0.00006 -0.00004 -0.00011 0.00008 -0.00008 -0.00018 -0.00010 0.00049 -0.00021 0.00004 -0.00022 -0.00015 0.00032 -0.00013 0.00015 -0.00018 -0.00004 0.00006 0.00028 -0.00014 0.00001 0.00006 -0.00004 0.00000 -0.00020 -0.00016 0.00036 -0.00022 -0.00002 0.00002 0.00023 -0.00010 0.00009 0.00021 -0.00008 0.00001 0.00017 -0.00031 -0.00001 -0.00006 0.00019 0.00000 0.00013 -0.00028 0.00005 0.00065 0.00065 0.00050 0.00133 0.00153 0.00168 0.00119 0.00139 0.00155 0.00134 0.00154 0.00170 -0.00239 -0.00251 -0.00291 0.00217 0.00194 0.00234 0.00021 0.00049 0.00045 -0.00129 -0.00115 -0.00136 -0.00147 -0.00176 -0.00172 -0.00181 -0.00169 -0.00158 0.00185 0.00190 0.00159 0.00195 0.00200 0.00170 0.00192 0.00197 0.00166 0.00014 0.00017 -0.00003 0.00012 0.00014 -0.00006 0.00053 0.00056 0.00035 -0.00099 -0.00079 -0.00075 -0.00086 -0.00066 -0.00063 -0.00075 -0.00054 -0.00051 -0.00061 -0.00065 -0.00078 -0.00059 -0.00063 -0.00076 -0.00070 -0.00074 -0.00087 0.00073 0.00010 0.00009 -0.00018 -0.00022 -0.00025 0.00010 0.00002 0.00020 -0.00022 -0.00019 0.00012 0.00023 0.00000 0.00009 -0.00005 0.00001 0.00010 -0.00011 -0.00005 0.00005 -0.00006 0.00008 -0.00001 -0.00001 0.00004 -0.00001 -0.00002 -0.00009 -0.00004 -0.00007 0.00011 -0.00014 0.00019 -0.00011 0.00003 -0.00003 -0.00007 0.00011 -0.00014 -0.00025 -0.00012 0.00060 -0.00021 -0.00004 -0.00022 -0.00022 0.00035 -0.00009 0.00022 -0.00013 -0.00007 0.00011 0.00030 -0.00018 -0.00004 0.00007 -0.00006 -0.00002 -0.00034 -0.00015 0.00051 -0.00033 -0.00004 0.00003 0.00024 -0.00005 0.00014 0.00016 -0.00005 -0.00006 0.00024 -0.00035 0.00004 -0.00002 0.00024 0.00002 0.00009 -0.00032 0.00004 0.00063 0.00058 0.00042 0.00136 0.00155 0.00173 0.00118 0.00137 0.00155 0.00137 0.00157 0.00174 -0.00270 -0.00285 -0.00332 0.00250 0.00210 0.00265 0.00056 0.00083 0.00084 -0.00148 -0.00125 -0.00156 -0.00156 -0.00194 -0.00193 -0.00095 -0.00090 -0.00075 0.00217 0.00223 0.00180 0.00233 0.00240 0.00197 0.00222 0.00228 0.00185 0.00047 0.00059 0.00028 0.00043 0.00055 0.00025 0.00097 0.00109 0.00078 -0.00116 -0.00091 -0.00093 -0.00110 -0.00085 -0.00087 -0.00088 -0.00063 -0.00065 -0.00055 -0.00066 -0.00077 -0.00054 -0.00064 -0.00076 -0.00057 -0.00067 -0.00078 3.57895 3.07312 3.04417 3.58804 2.85305 2.78439 2.76561 1.89247 2.76210 2.79542 2.79051 2.94626 2.88902 2.09125 2.93310 2.08008 2.89831 2.07948 2.08562 2.08962 2.09006 2.08755 2.08699 2.09469 2.07954 2.07885 2.07531 2.07716 1.90394 1.85173 1.72197 2.10624 1.91657 1.92279 1.88586 1.85868 1.99529 1.98893 1.84193 1.92451 1.84884 1.99724 1.93034 1.91416 1.96954 1.94747 1.84077 1.78653 1.94506 1.97861 1.76797 1.95278 1.94076 1.96702 1.91582 1.91568 1.95891 1.82595 1.85084 1.85385 1.92654 2.04774 1.92827 1.93188 1.83709 1.94039 1.93241 1.89089 1.93251 1.91997 1.84286 1.92974 1.92418 1.91275 1.82224 1.83775 1.85572 1.97170 1.99177 1.96703 -0.17830 -2.47231 1.82098 -1.01520 1.06536 -3.12686 0.97419 3.05475 -1.13747 -2.94861 -0.86805 1.22291 -0.01923 2.14631 -2.06703 -1.53764 0.46491 2.64059 -1.28990 0.71044 2.86600 -1.10793 -3.09340 0.95268 1.17622 -0.96201 -3.02443 -1.74528 0.41178 2.45118 1.67180 -0.42369 -2.54401 -0.44722 -2.54271 1.62015 -2.61942 1.56827 -0.55205 1.22704 -0.92510 -3.02794 -2.98317 1.14788 -0.95497 -0.80240 -2.95454 1.22580 -1.42052 0.67894 2.82802 0.69027 2.78973 -1.34438 2.78741 -1.39631 0.75276 -0.72069 1.35439 -2.76532 -2.81004 -0.73496 1.42851 1.33217 -2.87593 -0.71246 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000165 0.000036 0.008108 0.001953 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.774088e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 2 2 3 3 4 4 5 8 8 8 9 9 10 10 10 11 12 12 13 13 13 14 14 14 5 6 7 14 8 11 9 22 11 13 12 9 12 15 10 16 11 17 18 19 20 21 23 24 25 26 27 28 1.8935 1.6262 1.6109 1.8988 1.5099 1.4736 1.4634 1.0014 1.4615 1.4794 1.4768 1.559 1.5287 1.1066 1.5521 1.1008 1.5337 1.1004 1.1037 1.1058 1.106 1.1047 1.1043 1.1085 1.1005 1.1001 1.0982 1.0992 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 6 6 7 8 9 11 1 2 2 2 9 9 12 3 3 3 8 8 10 9 9 9 11 11 17 2 2 2 4 4 10 5 5 5 8 8 20 4 4 4 23 23 24 1 1 1 26 26 27 1 1 1 1 1 1 2 3 4 5 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 13 13 13 14 14 14 14 14 14 6 7 14 7 14 14 11 22 13 12 9 12 15 12 15 15 8 10 16 10 16 16 11 17 18 17 18 18 4 10 19 10 19 19 8 20 21 20 21 21 23 24 25 24 25 25 26 27 28 27 28 28 109.0932 106.0984 98.6656 120.6725 109.8193 110.157 108.0582 106.493 114.3233 113.9611 105.5286 110.274 105.9446 114.4401 110.5663 109.6851 112.8484 111.5946 105.4808 102.3404 111.4494 113.3529 101.3044 111.8901 111.1909 112.6848 109.7785 109.7624 112.2333 104.6223 106.0465 106.2371 110.3911 117.2973 110.5004 110.6914 105.2558 111.1621 110.7216 108.332 110.7152 110.0087 105.5916 110.5522 110.2671 109.5901 104.4083 105.2816 106.3235 112.9649 114.1382 112.7004 -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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D63 D64 D65 6 7 14 5 5 5 6 6 6 7 7 7 11 11 11 8 8 8 22 22 22 13 13 13 11 11 11 1 1 1 2 2 2 12 12 12 15 15 15 2 2 2 9 9 9 15 15 15 3 3 3 8 8 8 16 16 16 9 9 9 17 17 17 18 18 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 5 5 5 14 14 14 14 14 14 14 14 14 8 8 8 11 11 11 9 9 9 11 11 11 13 13 13 12 12 12 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 26 27 28 26 27 28 26 27 28 9 12 15 4 10 19 8 10 16 2 10 19 23 24 25 8 20 21 3 10 16 3 10 16 3 10 16 5 20 21 5 20 21 5 20 21 11 17 18 11 17 18 11 17 18 2 4 19 2 4 19 2 4 -10.252 -141.6862 104.3108 -58.2444 60.9515 -179.2549 55.7497 174.9456 -65.2607 -169.0216 -49.8257 69.968 -0.9469 123.1378 -118.242 -88.2437 26.517 151.1428 -73.9374 40.6577 164.1615 -63.3949 -177.1669 54.6739 67.4818 -55.0076 -173.1765 -99.9425 23.6449 140.485 95.6628 -24.4034 -145.8644 -25.7575 -145.8238 92.7153 -150.209 89.7247 -31.7362 70.2772 -53.0378 -173.5045 -170.948 65.737 -54.7297 -46.0299 -169.3449 70.1885 -81.3235 38.9528 162.0864 39.6123 159.8886 -76.9778 159.7571 -79.9666 43.167 -41.2605 77.6386 -158.3971 -160.9724 -42.0732 81.891 76.3605 -164.7403 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.1362999999999 AuxInfo=1/0/N:13,14,10,12,9,8,11,3,6,7,4,5,2,1/E:(9,10)/CRV:9.1,10.1/rA:28SOOOOO1O1CCCCCCCHHHHHHHHHHHHHH/rB:;;;s1;s1;s1;s2;s3s8;s9;s2s4s10;s5s8;s4;s1;s8;s9;s10;s10;s11;s12;s12;s3;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.398119 0.000000 5.321815 3.383511 0.000000 4.711418 2.338904 3.173208 0.000000 1.700095 3.062158 4.076850 4.491268 0.000000 1.445884 3.345335 5.129713 3.916906 2.527406 0.000000 1.433683 4.787211 6.437340 6.103157 2.474858 2.504068 0.000000 3.465589 1.455718 2.466159 3.024281 2.411619 3.693915 4.680324 0.000000 4.947057 2.414531 1.422152 2.986272 3.786710 4.956599 6.155424 1.560587 0.000000 5.572033 2.370881 2.444311 2.336492 4.793802 5.339622 6.925569 2.459386 1.542044 0.000000 4.633120 1.441404 3.236913 1.424593 4.304822 4.227495 6.056203 2.376785 2.421289 1.531240 0.000000 2.688696 2.429820 2.696620 3.393166 1.429112 2.842048 3.744740 1.532344 2.587226 3.632866 3.345545 0.000000 4.301598 2.874708 4.358059 1.445575 4.592625 3.204629 5.631350 3.804025 4.211638 3.695005 2.428307 3.812962 0.000000 1.731684 3.035625 5.824543 4.876487 2.669269 2.615333 2.611219 3.511105 5.035787 5.385247 4.355827 3.487116 4.552642 0.000000 3.598845 2.031304 3.303499 4.031437 2.498026 4.205513 4.648576 1.110743 2.235424 3.141189 3.146184 2.193768 4.735453 3.324711 0.000000 5.638670 3.253509 1.990525 4.066853 4.308455 5.852395 6.736659 2.235780 1.109387 2.236871 3.359187 3.283156 5.309155 5.631337 2.432126 0.000000 6.349890 3.300599 2.502430 2.426665 5.568888 5.931939 7.704872 3.355403 2.197336 1.108544 2.198293 4.276556 3.860651 6.325683 4.147349 2.826717 0.000000 6.231806 2.908573 3.312166 3.275731 5.462501 6.145799 7.567079 3.064954 2.208332 1.102002 2.191276 4.446087 4.549378 5.776944 3.419940 2.447888 1.770991 0.000000 5.106091 2.026525 4.311752 2.106243 5.047703 4.690731 6.527467 3.255013 3.399966 2.283533 1.100209 4.277848 2.698099 4.518560 3.816505 4.214474 2.869583 2.521266 0.000000 2.758499 2.572046 2.861147 2.795414 2.104233 2.327136 3.898085 2.200849 3.014951 3.728846 3.186524 1.109894 2.981065 3.747306 3.091315 3.926000 4.184068 4.688825 4.102534 0.000000 3.522634 3.388346 2.453125 4.101960 2.007837 3.734090 4.314846 2.194614 2.749197 4.070844 4.136379 1.111904 4.670062 4.459124 2.711727 3.205184 4.575900 4.879682 5.150997 1.814835 0.000000 5.177891 3.326694 0.992496 2.510327 4.173943 4.721981 6.347867 2.748304 1.997657 2.541244 2.986218 2.746247 3.616342 5.787348 3.765840 2.841139 2.404836 3.577178 4.055107 2.509230 2.703558 0.000000 3.234471 2.574192 4.449440 2.096685 3.726366 2.119894 4.543579 3.441607 4.233723 4.042394 2.724394 3.213063 1.102667 3.607796 4.272091 5.300163 4.434731 4.886902 3.071878 2.408656 4.171105 3.819324 0.000000 4.905003 3.311738 5.222142 2.092804 5.386278 3.857458 6.230485 4.493070 4.893713 4.103147 2.721984 4.718706 1.091045 4.842105 5.313923 5.949686 4.274951 4.772005 2.533829 3.982059 5.641107 4.529352 1.816543 0.000000 4.871023 3.810330 4.573543 1.995720 5.118216 3.612742 6.093390 4.507666 4.750797 4.321506 3.291318 4.261689 1.095868 5.406792 5.521214 5.857669 4.250564 5.266302 3.662856 3.266746 4.954882 3.684611 1.804991 1.805269 0.000000 2.388628 2.116119 5.241814 4.076509 2.918599 2.870869 3.561231 2.902009 4.311607 4.444122 3.375778 3.289423 3.917549 1.110932 2.805725 4.948019 5.404812 4.771882 3.454849 3.521007 4.336611 5.201014 3.147462 4.125327 4.886473 0.000000 2.393492 3.567598 6.180157 5.662601 2.897397 3.565999 2.887068 3.776163 5.290996 5.782711 4.962340 3.882249 5.520149 1.100636 3.261659 5.686808 6.800146 6.037881 5.138136 4.399875 4.710417 6.308588 4.616403 5.819998 6.394244 1.761541 0.000000 2.394358 3.799335 6.780983 5.432386 3.677284 3.000744 3.001576 4.505477 5.986566 6.156567 4.969874 4.482869 4.872127 1.099632 4.360393 6.627605 7.066634 6.511354 4.932670 4.581638 5.483829 6.656817 3.938989 4.967798 5.724096 1.757783 1.752203 0.000000 1.0940840 0.4205950 0.3719771 -18.76674 -18.76312 -10.01290 -9.97386 -9.96656 -9.96058 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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 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 0.74092 1.22756 0.97453 1.00728 1.17471 0.31776 1.80079 1.79804 1.80047 0.20742 0.20875 0.20797 0.75735 0.72160 0.76061 0.21671 0.40040 0.40650 1.13232 0.85941 0.93894 0.89560 1.06367 1.13218 1.24869 0.26600 0.32991 0.42378 1.13228 0.85953 0.94271 0.89615 1.31144 1.11268 1.04361 0.49570 0.32663 0.29747 1.13231 0.85944 0.93915 0.89224 1.25918 1.05147 1.13470 0.45054 0.22190 0.34166 1.13243 0.85926 0.94225 0.94043 1.04859 1.06203 1.30997 0.27501 0.36723 0.49833 1.13251 0.85909 0.95377 1.02593 1.10702 1.08885 1.22382 0.36104 0.36301 0.45967 1.13255 0.85900 0.96416 1.00865 0.98500 1.20348 1.22169 0.27605 0.43755 0.43735 1.17446 0.81395 0.75112 0.53353 0.93127 0.76560 0.85798 0.07356 0.02524 0.11803 1.17443 0.81409 0.74533 0.54572 0.85540 0.96115 0.74058 0.04402 0.26687 0.01446 1.17425 0.81413 0.72897 0.63122 0.90695 0.85617 0.92611 0.15979 0.08085 0.24301 1.17458 0.81401 0.77228 0.48952 0.73457 0.89644 0.85851 0.06803 0.07200 0.13737 1.17436 0.81412 0.74655 0.62987 0.70036 0.98621 0.92399 0.04912 0.23571 0.11675 1.17431 0.81422 0.74852 0.68667 0.95603 0.73793 0.96381 0.19007 0.07723 0.19317 1.17403 0.81427 0.72726 0.79543 1.00898 0.97631 0.82819 0.22528 0.22989 0.08358 0.51364 0.24272 0.51567 0.22396 0.50279 0.23211 0.51173 0.25669 0.52073 0.23497 0.50408 0.23273 0.50312 0.21511 0.47960 0.16374 0.50587 0.19808 0.52011 0.27638 0.51600 0.25638 0.48442 0.18390 0.49651 0.21879 0.49845 0.20755 3.1681 0.1854 5.1940 6.0868 -104.0995 -92.2305 -90.1382 -3.0079 -8.5485 1.0047 -8.6101 3.2589 5.3512 -3.0079 -8.5485 1.0047 107.2552 -31.7244 53.8410 16.3227 -10.7900 70.9327 23.5395 -14.8321 39.9293 18.9904 -2745.0031 -1004.8376 -541.1760 -258.7172 -267.7230 -280.7910 40.0341 -150.0876 10.5868 -595.0353 -502.3257 -277.9017 9.9200 -30.7386 -102.0537 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 0 212.1362999999999 AuxInfo=1/0/N:13,14,10,12,9,8,11,3,6,7,4,5,2,1/E:(9,10)/CRV:9.1,10.1/rA:28SOOOOO1O1CCCCCCCHHHHHHHHHHHHHH/rB:;;;s1;s1;s1;s2;s3s8;s9;s2s4s10;s5s8;s4;s1;s8;s9;s10;s10;s11;s12;s12;s3;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.489148 0.000000 5.304855 3.275791 0.000000 4.913452 2.436654 2.798396 0.000000 1.893510 3.032681 4.294052 4.804848 0.000000 1.626170 3.451635 4.768972 4.002689 2.871278 0.000000 1.610858 5.052363 6.648866 6.489311 2.805672 2.812810 0.000000 3.692495 1.509885 2.518746 3.161491 2.469607 3.862281 5.077523 0.000000 5.077165 2.443508 1.463443 2.901443 3.878988 4.902993 6.480532 1.559033 0.000000 5.705751 2.380078 2.494501 2.396228 4.847878 5.409291 7.242687 2.423599 1.552083 0.000000 4.753617 1.473569 3.035534 1.461532 4.386101 4.313574 6.355947 2.414649 2.386313 1.533718 0.000000 2.835044 2.493231 2.826853 3.787971 1.476774 3.041873 4.017119 1.528682 2.596067 3.754184 3.528077 0.000000 4.531314 2.989903 3.991291 1.479384 4.999393 3.356753 6.034550 4.009881 4.175197 3.768230 2.470988 4.296523 0.000000 1.898801 3.207554 6.006088 5.039989 2.876497 2.888550 2.882416 3.924638 5.383082 5.578485 4.479544 3.784416 4.637935 0.000000 4.056843 2.102958 3.412919 4.121176 2.616784 4.596114 5.285758 1.106643 2.206219 2.924630 3.108338 2.168232 4.955825 4.008785 0.000000 5.804527 3.351154 2.052628 3.967602 4.344703 5.806701 7.089341 2.212996 1.100759 2.230490 3.372682 3.138567 5.273150 6.123803 2.416927 0.000000 6.589210 3.351112 2.643451 2.546823 5.791781 6.093223 8.138958 3.398808 2.212061 1.100359 2.205628 4.579273 3.995254 6.548897 3.969065 2.730899 0.000000 6.160030 2.758267 3.431296 3.350080 5.203696 6.099825 7.656583 2.808921 2.205814 1.103717 2.171661 4.302404 4.607377 5.763990 2.894449 2.502572 1.802850 0.000000 5.225008 2.072450 4.122786 2.117810 5.090919 4.831608 6.816304 3.303412 3.400374 2.265104 1.105807 4.449966 2.703416 4.572573 3.792088 4.296746 2.791446 2.515469 0.000000 2.781353 2.705763 2.661782 3.309273 2.135007 2.393272 4.026111 2.186499 2.914696 3.931094 3.480869 1.105984 3.618171 3.976632 3.091136 3.661379 4.591979 4.693304 4.423737 0.000000 3.661811 3.456696 2.882414 4.562972 2.063929 3.922354 4.562686 2.179982 2.822345 4.244521 4.350388 1.104715 5.213225 4.753333 2.584242 3.016866 4.974297 4.761763 5.339245 1.792250 0.000000 5.120300 3.077516 1.001441 1.964975 4.462131 4.327848 6.543617 2.785659 1.994163 2.505961 2.612568 3.072063 3.091341 5.775696 3.816547 2.859249 2.555953 3.579517 3.651883 2.609077 3.407955 0.000000 3.486068 2.747280 4.100007 2.136340 4.174221 2.270331 4.951412 3.709596 4.240577 4.148226 2.810294 3.694219 1.104345 3.767215 4.630085 5.325868 4.596272 4.941598 3.152538 2.980620 4.674232 3.318215 0.000000 5.033163 3.328936 4.869291 2.130603 5.634197 4.011747 6.527566 4.601985 4.825919 4.116765 2.705982 5.085418 1.108467 4.736433 5.412209 5.905174 4.340812 4.774701 2.464474 4.538372 6.066634 4.008564 1.818727 0.000000 5.216687 3.987212 4.284921 2.067538 5.736493 3.824723 6.620815 4.820871 4.788100 4.461858 3.369173 4.938732 1.100452 5.560378 5.839008 5.858031 4.470589 5.398519 3.656561 4.096180 5.745681 3.300551 1.809008 1.804902 0.000000 2.419727 2.241781 5.295178 4.161978 2.929290 3.010059 3.745028 3.207778 4.565901 4.576501 3.453263 3.446798 3.926141 1.100058 3.346457 5.353460 5.542649 4.735534 3.496297 3.660199 4.487635 5.039382 3.227640 3.971272 4.941812 0.000000 2.431198 3.786133 6.545618 5.887374 2.969668 3.767886 2.977919 4.249920 5.780874 6.068848 5.155937 4.119892 5.642565 1.098213 4.054947 6.366401 7.107083 6.102953 5.256805 4.548696 4.946726 6.459508 4.798801 5.742300 6.589892 1.832735 0.000000 2.446815 3.983832 6.794997 5.485098 3.844594 3.116909 3.152762 4.883815 6.269251 6.333494 5.076785 4.711362 4.803179 1.099194 5.053650 7.083945 7.237752 6.556757 5.019468 4.722520 5.705907 6.439746 3.925133 4.752478 5.654798 1.845891 1.829209 0.000000 1.0247297 0.3905456 0.3484736 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= 174 174 174 175 175 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 6786 NPrTT= 33746 LenC2= 6294 LenP2D= 20670. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 3.18D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 174 174 174 174 174 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1122.80021275465 -1122.83164522961 -0.031432474960 -1123.18554522623 -0.353899996626 -1123.17129366361 0.014251562623 -1123.30403818723 -0.132744523625 -1123.32503514675 -0.020996959513 -1123.32709452617 -0.002059379422 -1123.32788519638 -0.000790670207 -1123.32790756916 -0.000022372783 -1123.32791555098 -0.000007981817 -1123.32791525820 0.000000292776 -1123.32791603819 -0.000000779989 -1123.32791608934 -0.000000051150 -1123.32791613357 -0.000000044230 -1123.32791613661 -0.000000003040 -1123.32791613675 -0.000000000142 -1123.32791613681 -0.000000000055 -1123.32791613681 0.000000000002 -1123.32791614 18 1.121025361526e+03 -5.083567040854e+03 1.620886619128e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 939524096 MDV= 818096775 LenX= 818096775 LenY= 818065358 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.24643133e+00 7.29551293e-02 2.04349352e+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 16 8 8 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.034638714 0.071050678 0.083266749 -0.012365479 -0.008834024 0.022083995 0.010641043 0.001566723 -0.031846305 0.019626708 0.006034960 -0.010682524 -0.007235608 0.044458629 -0.008913642 0.121022206 -0.130301923 -0.057647627 -0.183741503 0.000350014 -0.067631210 -0.000091578 0.010569688 0.000736808 -0.003437574 0.006053893 0.009775688 0.009997047 0.003924631 0.015219061 0.005350996 0.004327715 -0.002448320 0.015470925 0.020849909 -0.010447094 -0.005843669 -0.001038888 -0.011270443 0.005714025 0.004000467 0.085394507 0.000889123 0.002738588 -0.008608705 -0.001508730 -0.006446006 0.003620830 -0.004879531 -0.000636054 0.001136128 -0.003563695 -0.000066130 0.002331358 0.004807047 -0.000974728 0.003711718 0.000113556 0.003187689 0.001370404 0.003031337 -0.004676602 0.004372099 0.000246795 -0.000519135 0.001851297 -0.000400431 -0.005668084 0.000156078 0.001313323 -0.008523831 0.007424082 -0.001826512 -0.008140393 -0.001538671 -0.001213094 -0.000186900 -0.012318250 -0.003237830 0.002548320 -0.010073939 -0.003517609 -0.005649209 -0.009024072 0.183741503 0.034644153 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1123.41968180309 -1123.41971145211 -0.000029649018 -1123.41970644132 0.000005010787 -1123.41971184513 -0.000005403805 -1123.41971200443 -0.000000159298 -1123.41971202109 -0.000000016668 -1123.41971202305 -0.000000001958 -1123.41971202317 -0.000000000117 -1123.41971202320 -0.000000000032 -1123.41971202325 -0.000000000045 -1123.41971202 10 1.119138047147e+03 -4.989071944084e+03 1.575386340387e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 939524096 MDV= 818096775 LenX= 818096775 LenY= 818065358 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= 15576 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 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 -88.313623 -18.802860 -18.792469 -18.790354 -18.787815 -18.784985 -18.755614 -10.018122 -9.972556 -9.967757 -9.958345 -9.958327 -9.942596 -9.923135 -7.904588 -5.924572 -5.922866 -5.921631 -0.999772 -0.988990 -0.934138 -0.926635 -0.917766 -0.901117 -0.732146 -0.726338 -0.708037 -0.643829 -0.614756 -0.581808 -0.563514 -0.531499 -0.494947 -0.482518 -0.474091 -0.447404 -0.440191 -0.437307 -0.422382 -0.417924 -0.408650 -0.401165 -0.394643 -0.393315 -0.383115 -0.371577 -0.352658 -0.340442 -0.330193 -0.325166 -0.297112 -0.279900 -0.274600 -0.265325 -0.259299 -0.257397 -0.255623 -0.242581 -0.232098 -0.220359 -0.125116 -0.063365 -0.016921 0.009192 0.031596 0.033433 0.064719 0.074501 0.083794 0.090805 0.093162 0.104077 0.109621 0.119057 0.124871 0.127691 0.136369 0.147856 0.152465 0.159460 0.168349 0.175463 0.178443 0.193530 0.195778 0.204113 0.213269 0.229026 0.233524 0.239834 0.244043 0.272007 0.282189 0.296736 0.308566 0.318001 0.331878 0.345096 0.357269 0.362795 0.368749 0.385635 0.396070 0.407271 0.430266 0.437378 0.451302 0.474156 0.487656 0.503951 0.539148 0.555426 0.597488 0.629239 0.647149 0.658420 0.677716 0.697813 0.715192 0.732488 0.760225 0.782154 0.802473 0.812262 0.839040 0.862095 0.870981 0.880548 0.897247 0.904940 0.923787 0.934695 0.966577 0.983058 0.989639 1.009112 1.014060 1.028666 1.046777 1.068973 1.074769 1.096718 1.110570 1.131843 1.165048 1.170850 1.185305 1.195396 1.229493 1.250893 1.298808 1.401529 1.417678 1.424324 1.670129 1.695539 1.719023 1.797359 5.023183 5.052282 5.073999 7.231968 22.392745 22.462723 22.505076 22.543328 22.557199 22.617072 22.630442 41.382100 41.397746 41.484385 41.494797 41.526303 41.539941 191.447521 121.098372 29.118625 29.117953 29.117348 29.118910 29.118548 29.117970 15.961408 15.959898 15.958056 15.953440 15.957670 15.958067 15.954939 18.407102 17.469394 17.475440 17.477424 2.567233 2.301695 2.560047 2.579819 2.700875 2.873284 1.902454 1.745678 1.710612 1.674936 1.965474 2.322847 1.576464 1.661666 1.290703 1.619528 1.612469 1.914127 1.723334 1.559875 1.247991 1.400534 1.441988 1.385545 1.519296 1.738181 1.440066 1.597543 1.477794 1.525443 1.914130 1.991615 2.139272 2.118006 2.262490 2.272986 2.245478 2.355929 2.337070 2.231202 2.390636 2.332146 3.349152 3.056566 2.625933 2.858386 1.909945 2.152078 1.977033 1.499770 1.820229 1.407001 1.585158 1.581942 1.710541 1.447154 1.191972 1.743834 1.362188 1.198082 1.482172 1.782305 1.487930 1.513744 1.160330 1.378064 1.453777 1.612116 1.595721 1.737087 1.530781 1.867018 1.815968 1.579021 1.754469 1.558242 2.086112 1.703837 1.636611 2.294580 2.120974 2.272460 1.989409 2.193447 2.089175 1.929447 2.072223 2.348081 2.201860 1.809561 2.517428 1.870762 2.228828 2.271253 2.522747 2.414642 2.411919 2.523018 2.604245 2.653872 2.604956 2.551503 2.609250 2.741266 2.725970 2.833759 2.815528 2.919053 2.897909 2.850109 2.838057 2.843441 2.900892 3.014377 2.957537 2.985199 3.003037 2.941158 2.908922 2.888273 2.896630 2.778127 2.835858 2.750058 3.033984 2.793569 2.801427 2.949620 3.101623 2.845582 2.871499 3.244082 3.026880 4.138005 4.076038 3.954647 4.975428 5.255239 4.879697 5.291577 13.837671 13.855885 13.857527 29.662231 57.407537 57.404206 57.395985 57.399483 57.401216 57.388654 57.373005 105.857398 105.856758 105.846382 105.846563 105.847335 105.845577 495.213490 1.119138047147D+03 PT2318.800S 2018-01-25T19:21:17.000+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 S O O O O O O C C C C C C C H H H H H H H H H H H H H H 1.270619 -0.290504 -0.418180 -0.282608 -0.435518 -0.574698 -0.525481 -0.044740 -0.162054 -0.521456 -0.017317 -0.377050 -0.541969 -0.863237 0.243636 0.260374 0.265108 0.231588 0.244308 0.263188 0.281767 0.356659 0.296058 0.203512 0.227620 0.331681 0.284696 0.294000 0.00000 -18.78498 -18.75561 -10.01812 -9.97256 -9.96776 -9.95835 -9.95833 -9.94260 -9.92314 -7.90459 -5.92457 -5.92287 -5.92163 -0.99977 -0.98899 -0.93414 -0.92664 -0.91777 -0.90112 -0.73215 -0.72634 -0.70804 -0.64383 -0.61476 -0.58181 -0.56351 -0.53150 -0.49495 -0.48252 -0.47409 -0.44740 -0.44019 -0.43731 -0.42238 -0.41792 -0.40865 -0.40116 -0.39464 -0.39332 -0.38311 -0.37158 -0.35266 -0.34044 -0.33019 -0.32517 -0.29711 -0.27990 -0.27460 -0.26533 -0.25930 -0.25740 -0.25562 -0.24258 -0.23210 -0.22036 -0.12512 -0.06336 -0.01692 0.00919 0.03160 0.03343 0.06472 0.07450 0.08379 0.09081 0.09316 0.10408 0.10962 0.11906 0.12487 0.12769 0.13637 0.14786 0.15247 0.15946 0.16835 0.17546 0.17844 0.19353 0.19578 0.20411 0.21327 0.22903 0.23352 0.23983 0.24404 0.27201 0.28219 0.29674 0.30857 0.31800 0.33188 0.34510 0.35727 0.36279 0.36875 0.38563 0.39607 0.40727 0.43027 0.43738 0.45130 0.47416 0.48766 0.50395 0.53915 0.55543 0.59749 0.62924 0.64715 0.65842 0.67772 0.69781 0.71519 0.73249 0.76022 0.78215 0.80247 0.81226 0.83904 0.86209 0.87098 0.88055 0.89725 0.90494 0.92379 0.93469 0.96658 0.98306 0.98964 1.00911 1.01406 1.02867 1.04678 1.06897 1.07477 1.09672 1.11057 1.13184 1.16505 1.17085 1.18531 1.19540 1.22949 1.25089 1.29881 1.40153 1.41768 1.42432 1.67013 1.69554 1.71902 1.79736 5.02318 5.05228 5.07400 7.23197 22.39275 22.46272 22.50508 22.54333 22.55720 22.61707 22.63044 41.38210 41.39775 41.48439 41.49480 41.52630 41.53994 191.44752 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 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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 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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 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 0.74109 1.22731 0.97811 1.00536 1.17036 0.52335 1.79628 1.79574 1.79767 0.20821 0.21010 0.20924 0.69970 0.67014 0.70693 0.26255 0.47645 0.44761 1.13242 0.85932 0.94502 0.91777 1.05117 1.10255 1.24650 0.28348 0.33016 0.43060 1.13234 0.85948 0.94361 0.91709 1.30832 1.07377 1.06081 0.51289 0.27905 0.35649 1.13238 0.85941 0.94104 0.90875 1.24412 1.02187 1.14786 0.45084 0.23220 0.36439 1.13270 0.85905 0.96724 0.94948 1.05126 0.94023 1.31271 0.31562 0.36272 0.50441 1.13286 0.85892 0.97868 1.02288 1.02962 1.04269 1.18869 0.38500 0.41884 0.48068 1.13290 0.85885 0.98559 1.01687 0.84310 1.18688 1.22301 0.29360 0.47632 0.48349 1.17450 0.81396 0.75039 0.54303 0.91693 0.75402 0.86489 0.03341 0.04177 0.13094 1.17446 0.81411 0.74273 0.55658 0.84988 0.93842 0.75274 0.04485 0.25388 0.03031 1.17426 0.81414 0.72855 0.64016 0.92229 0.85596 0.90615 0.21074 0.08542 0.17500 1.17464 0.81402 0.76899 0.51100 0.72842 0.88374 0.84762 0.06239 0.06238 0.16717 1.17440 0.81414 0.74824 0.62392 0.70980 0.97971 0.90625 0.03275 0.24337 0.10883 1.17436 0.81427 0.74723 0.69271 0.95008 0.71863 0.96164 0.19741 0.07852 0.18734 1.17431 0.81421 0.73936 0.81207 1.00367 0.97101 0.71414 0.22008 0.21201 0.09437 0.51450 0.25140 0.51765 0.22663 0.50651 0.21755 0.50971 0.26348 0.51752 0.24071 0.50215 0.23195 0.50737 0.23459 0.46759 0.16507 0.50527 0.20545 0.51297 0.28473 0.51306 0.25305 0.49186 0.18170 0.50032 0.21533 0.50139 0.22004 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 S O O O O O O C C C C C C C H H H H H H H H H H H H H H 1.073808 -0.298994 -0.443828 -0.302870 -0.395429 -0.538855 -0.500609 -0.023846 -0.157951 -0.512661 -0.020370 -0.341416 -0.522203 -0.755223 0.234101 0.255726 0.275939 0.226813 0.241774 0.265900 0.258042 0.367338 0.289277 0.202293 0.233886 0.326439 0.284346 0.278572 0.00000 1.17984803e+00 -6.06256361e-02 2.29780384e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9989 -0.1541 5.8404 6.5672 -106.0906 -85.9105 -93.5156 -1.1655 -5.8140 -0.6054 -10.9184 9.2618 1.6566 -1.1655 -5.8140 -0.6054 114.9926 -28.2790 67.5503 26.2405 -18.1734 78.8660 18.3531 -15.9358 33.8106 24.1114 -3026.5575 -968.3130 -594.5669 -240.7840 -262.8610 -232.2882 19.6740 -127.6359 25.1840 -621.2076 -563.8778 -281.4941 16.1967 -40.9635 -111.4088 0 -1123.419712 4.12E-9 5.129E-5 -8.117549,6.8858963,1.2316526,-0.8665228,-4.3225327,-0.4501124 C01 [X(C7H14O6S1)] 1.179848 -0.0606256 2.2978038 @ -0.000018345 -0.000169336 0.000065532 0.000050930 0.000100414 -0.000013089 -0.000011760 0.000092295 0.000017330 0.000006781 -0.000073307 -0.000045877 0.000081428 0.000179660 -0.000008302 0.000043002 -0.000022841 -0.000014569 -0.000021418 0.000030079 -0.000020625 0.000031499 0.000024178 0.000049776 -0.000051842 0.000018945 0.000032357 0.000109415 -0.000088359 -0.000089005 -0.000107117 0.000032040 0.000122556 0.000014789 -0.000084030 -0.000044861 0.000019213 0.000074981 0.000076344 -0.000053532 0.000014011 -0.000061569 -0.000031169 -0.000018680 0.000020165 -0.000018859 0.000003197 -0.000013789 0.000019787 0.000028999 0.000011329 -0.000052446 -0.000035799 0.000012379 -0.000007068 -0.000041855 -0.000034316 -0.000008925 -0.000007182 -0.000008270 -0.000011159 0.000011517 0.000019999 -0.000008294 -0.000060631 0.000009137 -0.000031113 0.000008622 -0.000037330 0.000023860 0.000013117 -0.000021853 -0.000006891 0.000022537 -0.000024891 0.000016529 -0.000013037 0.000007055 -0.000013277 -0.000034699 0.000005339 0.000035985 -0.000004835 -0.000010953 212.1362999999999 AuxInfo=1/0/N:13,14,10,12,9,8,11,3,6,7,4,5,2,1/E:(9,10)/CRV:9.1,10.1/rA:28SOOOOO1O1CCCCCCCHHHHHHHHHHHHHH/rB:;;;s1;s1;s1;s2;s3s8;s9;s2s4s10;s5s8;s4;s1;s8;s9;s10;s10;s11;s12;s12;s3;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000247708 EM64L-G09RevD.01 25-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C7H14O6S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 212.1362999999999 0 1 AuxInfo=1/0/N:13,14,10,12,9,8,11,3,6,7,4,5,2,1/E:(9,10)/CRV:9.1,10.1/rA:28SOOOOO1O1CCCCCCCHHHHHHHHHHHHHH/rB:;;;s1;s1;s1;s2;s3s8;s9;s2s4s10;s5s8;s4;s1;s8;s9;s10;s10;s11;s12;s12;s3;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13598.inp" -scrdir="/scratch/" chk=000247708-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000247708 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 32 16 16 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000289 0.000094 0.077804 0.031670 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.347884e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1171.1278254338 176 404 176 60 60 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 28 28 28 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 0 212.1362999999999 AuxInfo=1/0/N:13,14,10,12,9,8,11,3,6,7,4,5,2,1/E:(9,10)/CRV:9.1,10.1/rA:28SOOOOO1O1CCCCCCCHHHHHHHHHHHHHH/rB:;;;s1;s1;s1;s2;s3s8;s9;s2s4s10;s5s8;s4;s1;s8;s9;s10;s10;s11;s12;s12;s3;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.489148 0.000000 5.304855 3.275791 0.000000 4.913452 2.436653 2.798395 0.000000 1.893509 3.032681 4.294053 4.804848 0.000000 1.626170 3.451635 4.768972 4.002689 2.871278 0.000000 1.610859 5.052363 6.648866 6.489312 2.805672 2.812811 0.000000 3.692495 1.509885 2.518745 3.161491 2.469607 3.862281 5.077523 0.000000 5.077165 2.443508 1.463443 2.901443 3.878988 4.902993 6.480532 1.559032 0.000000 5.705751 2.380078 2.494501 2.396228 4.847878 5.409291 7.242687 2.423599 1.552083 0.000000 4.753617 1.473568 3.035534 1.461532 4.386101 4.313573 6.355947 2.414650 2.386313 1.533717 0.000000 2.835045 2.493231 2.826853 3.787971 1.476774 3.041873 4.017120 1.528682 2.596067 3.754183 3.528077 0.000000 4.531314 2.989904 3.991291 1.479385 4.999394 3.356753 6.034551 4.009882 4.175198 3.768230 2.470988 4.296524 0.000000 1.898801 3.207554 6.006088 5.039990 2.876497 2.888550 2.882417 3.924638 5.383082 5.578484 4.479543 3.784416 4.637935 0.000000 4.056843 2.102958 3.412919 4.121176 2.616784 4.596114 5.285759 1.106643 2.206218 2.924630 3.108338 2.168231 4.955825 4.008785 0.000000 5.804527 3.351154 2.052628 3.967602 4.344703 5.806701 7.089341 2.212996 1.100759 2.230490 3.372683 3.138567 5.273151 6.123802 2.416927 0.000000 6.589210 3.351112 2.643451 2.546823 5.791781 6.093223 8.138958 3.398809 2.212062 1.100360 2.205629 4.579273 3.995254 6.548897 3.969065 2.730899 0.000000 6.160029 2.758267 3.431295 3.350080 5.203695 6.099824 7.656583 2.808921 2.205814 1.103717 2.171661 4.302403 4.607378 5.763990 2.894448 2.502571 1.802850 0.000000 5.225008 2.072451 4.122786 2.117810 5.090919 4.831608 6.816304 3.303413 3.400374 2.265103 1.105807 4.449966 2.703416 4.572573 3.792088 4.296747 2.791446 2.515470 0.000000 2.781352 2.705763 2.661782 3.309273 2.135007 2.393272 4.026111 2.186499 2.914696 3.931094 3.480869 1.105985 3.618171 3.976632 3.091136 3.661379 4.591980 4.693304 4.423737 0.000000 3.661811 3.456696 2.882415 4.562973 2.063929 3.922354 4.562685 2.179982 2.822345 4.244521 4.350389 1.104715 5.213225 4.753333 2.584242 3.016867 4.974297 4.761763 5.339245 1.792250 0.000000 5.120300 3.077516 1.001442 1.964974 4.462132 4.327847 6.543617 2.785660 1.994163 2.505962 2.612568 3.072063 3.091341 5.775696 3.816547 2.859249 2.555953 3.579517 3.651883 2.609077 3.407955 0.000000 3.486068 2.747280 4.100007 2.136340 4.174221 2.270331 4.951413 3.709597 4.240577 4.148226 2.810294 3.694220 1.104345 3.767215 4.630086 5.325868 4.596273 4.941598 3.152538 2.980620 4.674233 3.318215 0.000000 5.033162 3.328936 4.869291 2.130604 5.634197 4.011747 6.527566 4.601985 4.825919 4.116765 2.705982 5.085418 1.108467 4.736433 5.412208 5.905175 4.340813 4.774701 2.464474 4.538372 6.066634 4.008564 1.818726 0.000000 5.216687 3.987211 4.284921 2.067538 5.736493 3.824723 6.620815 4.820871 4.788100 4.461858 3.369173 4.938732 1.100451 5.560378 5.839008 5.858031 4.470589 5.398519 3.656561 4.096179 5.745681 3.300550 1.809008 1.804903 0.000000 2.419726 2.241782 5.295179 4.161978 2.929289 3.010059 3.745028 3.207778 4.565901 4.576501 3.453263 3.446798 3.926141 1.100057 3.346458 5.353460 5.542649 4.735534 3.496298 3.660199 4.487635 5.039382 3.227640 3.971272 4.941812 0.000000 2.431199 3.786134 6.545619 5.887375 2.969668 3.767886 2.977920 4.249921 5.780874 6.068848 5.155937 4.119892 5.642566 1.098213 4.054947 6.366402 7.107083 6.102953 5.256806 4.548696 4.946727 6.459508 4.798802 5.742300 6.589892 1.832736 0.000000 2.446814 3.983832 6.794997 5.485098 3.844594 3.116908 3.152762 4.883815 6.269251 6.333493 5.076784 4.711362 4.803179 1.099195 5.053651 7.083945 7.237752 6.556757 5.019468 4.722520 5.705907 6.439746 3.925134 4.752477 5.654798 1.845891 1.829210 0.000000 C7H14O6S 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 0 212.1362999999999 AuxInfo=1/0/N:13,14,10,12,9,8,11,3,6,7,4,5,2,1/E:(9,10)/CRV:9.1,10.1/rA:28SOOOOO1O1CCCCCCCHHHHHHHHHHHHHH/rB:;;;s1;s1;s1;s2;s3s8;s9;s2s4s10;s5s8;s4;s1;s8;s9;s10;s10;s11;s12;s12;s3;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0247296 0.3905456 0.3484736 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= 6786 NPrTT= 33746 LenC2= 6294 LenP2D= 20670. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 3.18D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 174 174 175 175 175 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1122.84946203035 -1122.93597350732 -0.086511476971 -1122.75599278415 0.179980723171 -1122.32094755930 0.435045224847 -1122.32109265142 -0.000145092123 -1121.15026050705 1.170832144368 -1122.28940699559 -1.139146488541 -1119.63399565258 2.655411343014 -1123.24429397322 -3.610298320638 -1123.29772580293 -0.053431829710 -1123.35994870655 -0.062222903617 -1123.41695781496 -0.057009108417 -1123.41922777621 -0.002269961244 -1123.41967004211 -0.000442265908 -1123.41970362774 -0.000033585628 -1123.41970958951 -0.000005961763 -1123.41970997285 -0.000000383345 -1123.41971003974 -0.000000066892 -1123.41971004192 -0.000000002181 -1123.41971004240 -0.000000000477 -1123.41971004249 -0.000000000091 -1123.41971004248 0.000000000017 -1123.41971004 22 1.119138132076e+03 -4.989072117140e+03 1.575386449588e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200142. IVT= 113938 IEndB= 113938 NGot= 939524096 MDV= 818096483 LenX= 818096483 LenY= 818065066 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= 15576 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124094531. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 8.00D-15 1.15D-09 XBig12= 2.49D+02 7.09D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.00D-15 1.15D-09 XBig12= 2.68D+02 4.47D+00. 84 vectors produced by pass 2 Test12= 8.00D-15 1.15D-09 XBig12= 8.55D-01 1.46D-01. 84 vectors produced by pass 3 Test12= 8.00D-15 1.15D-09 XBig12= 4.30D-04 2.75D-03. 58 vectors produced by pass 4 Test12= 8.00D-15 1.15D-09 XBig12= 6.03D-08 2.19D-05. 7 vectors produced by pass 5 Test12= 8.00D-15 1.15D-09 XBig12= 2.02D-12 1.41D-07. 2 vectors produced by pass 6 Test12= 8.00D-15 1.15D-09 XBig12= 4.32D-16 3.01D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 403 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 141.666 3.316 117.745 1.447 -0.235 103.833 265.785 -5.245 238.934 9.713 -21.122 199.644 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1491.500S 2018-01-25T19:27:43.000+01:00 -88.31361 -18.80287 -18.79248 -18.79037 -18.78779 -18.78498 -18.75559 -10.01812 -9.97255 -9.96776 -9.95835 -9.95833 -9.94259 -9.92313 -7.90458 -5.92457 -5.92286 -5.92162 -0.99977 -0.98899 -0.93414 -0.92662 -0.91777 -0.90111 -0.73215 -0.72634 -0.70804 -0.64383 -0.61476 -0.58181 -0.56351 -0.53150 -0.49495 -0.48252 -0.47409 -0.44740 -0.44019 -0.43730 -0.42238 -0.41793 -0.40865 -0.40116 -0.39464 -0.39331 -0.38311 -0.37158 -0.35266 -0.34044 -0.33019 -0.32516 -0.29712 -0.27990 -0.27459 -0.26532 -0.25930 -0.25740 -0.25562 -0.24259 -0.23210 -0.22035 -0.12511 -0.06336 -0.01692 0.00920 0.03160 0.03344 0.06472 0.07448 0.08379 0.09082 0.09316 0.10407 0.10962 0.11907 0.12487 0.12769 0.13636 0.14784 0.15246 0.15946 0.16837 0.17545 0.17846 0.19353 0.19578 0.20411 0.21327 0.22903 0.23352 0.23984 0.24402 0.27204 0.28218 0.29676 0.30858 0.31798 0.33190 0.34511 0.35726 0.36280 0.36875 0.38563 0.39599 0.40727 0.43033 0.43741 0.45132 0.47416 0.48764 0.50396 0.53920 0.55546 0.59750 0.62927 0.64715 0.65843 0.67774 0.69783 0.71521 0.73251 0.76023 0.78216 0.80248 0.81224 0.83901 0.86209 0.87099 0.88056 0.89724 0.90494 0.92378 0.93470 0.96658 0.98305 0.98965 1.00912 1.01407 1.02866 1.04678 1.06897 1.07479 1.09672 1.11057 1.13185 1.16504 1.17086 1.18530 1.19538 1.22950 1.25089 1.29881 1.40153 1.41768 1.42431 1.67013 1.69556 1.71903 1.79736 5.02318 5.05230 5.07401 7.23199 22.39275 22.46272 22.50508 22.54333 22.55720 22.61707 22.63044 41.38212 41.39775 41.48438 41.49480 41.52632 41.53992 191.44753 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 S O O O O O O C C C C C C C H H H H H H H H H H H H H H 1.074041 -0.298949 -0.443799 -0.302884 -0.395504 -0.538928 -0.500630 -0.024197 -0.157731 -0.512775 -0.020201 -0.341234 -0.522005 -0.755375 0.234094 0.255717 0.275958 0.226849 0.241646 0.265860 0.258037 0.367307 0.289217 0.202234 0.233834 0.326438 0.284380 0.278600 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 S O O O O O O C C C C C C C 1.074041 -0.298949 -0.076492 -0.302884 -0.395504 -0.538928 -0.500630 0.209898 0.097986 -0.009968 0.221445 0.182662 0.203280 0.134044 0.00000 -1.35479393e+00 8.04315711e-01 2.04789950e+00 1.41666379e+02 3.31602368e+00 1.17745307e+02 1.44675235e+00 -2.34660163e-01 1.03833380e+02 -17.6282 -9.1763 -2.0973 0.0011 0.0012 0.0017 45.1694 68.1109 79.1567 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 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 44.9761 68.0962 79.1529 89.5579 128.9807 149.7304 166.7803 182.9818 190.7561 197.1298 230.1441 236.8635 252.0702 268.7515 313.4617 342.8039 350.5930 387.1296 425.4149 433.9264 474.6869 480.5137 517.6705 585.9455 653.3884 731.0748 747.8000 770.0708 795.9087 829.3613 832.9223 886.8049 913.8629 924.8930 934.9758 966.1416 989.7472 1000.0463 1017.9558 1037.4131 1058.5676 1063.8387 1106.1197 1130.2041 1146.6160 1174.2154 1200.1868 1224.1796 1248.2082 1280.3428 1299.0782 1306.0199 1315.0953 1321.9114 1324.7496 1359.0652 1411.4369 1414.0846 1419.7018 1435.8836 1440.3036 1443.7042 1463.8289 1494.9029 2961.4798 3007.7850 3014.7701 3017.4920 3025.9307 3042.6937 3066.9075 3077.4128 3086.5840 3120.2388 3122.9193 3164.6512 3183.4643 3383.7466 4.6660 7.2308 5.7042 5.6651 3.6095 4.6989 1.8797 6.7818 3.9335 1.5906 1.7423 2.4881 2.5090 3.4829 5.6122 10.0744 6.2769 4.5923 2.2950 2.6465 4.5045 5.9818 5.0505 9.2259 1.0924 6.0046 3.6893 4.2442 4.2766 7.8869 4.1291 2.8583 6.8291 3.2954 2.7542 2.3180 3.3578 1.3702 2.7137 2.8309 1.7707 2.2753 2.4988 1.2645 1.3218 1.3724 1.3878 1.1179 1.5505 1.3507 1.4187 1.2340 1.1910 1.3082 1.2620 1.3382 1.1617 1.0505 1.0950 1.0625 1.1222 1.1000 1.0521 1.0540 1.0336 1.0614 1.0284 1.0790 1.0815 1.0696 1.1021 1.1033 1.0902 1.1030 1.1021 1.1087 1.1073 1.0657 0.0056 0.0198 0.0211 0.0268 0.0354 0.0621 0.0308 0.1338 0.0843 0.0364 0.0544 0.0822 0.0939 0.1482 0.3249 0.6975 0.4546 0.4055 0.2447 0.2936 0.5980 0.8138 0.7974 1.8663 0.2748 1.8908 1.2155 1.4829 1.5962 3.1963 1.6878 1.3244 3.3603 1.6609 1.4186 1.2748 1.9380 0.8074 1.6568 1.7951 1.1690 1.5172 1.8013 0.9517 1.0239 1.1148 1.1778 0.9871 1.4233 1.3045 1.4106 1.2401 1.2136 1.3469 1.3049 1.4563 1.3636 1.2376 1.3003 1.2907 1.3716 1.3508 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