Gaussian 09 GINC-KIMIK2027 CBGUSER 000249018 EM64L-G09RevD.01 26-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 214.2646999999999 0 1 AuxInfo=1/0/N:10,11,12,7,8,9,6,4,5,3,2,1/E:(1,2)(4,5)(8,9)/CRV:6.3,8.1,9.1,10.1/rA:25SSS1O1O1NCCC3CCCHHHHHHHHHHHHH/rB:s1;;s1;s1;;s6;s6;s2s3s6;s7;s8;s1;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-621.inp" -scrdir="/scratch/" chk=000249018.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 000249018 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 32 32 32 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 2 0 0 0 0 0 0 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 (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 1 1 1 1 2 3 6 6 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 2 4 5 12 9 9 7 8 9 10 13 14 11 15 16 17 18 19 20 21 22 23 24 25 2.1078 1.439 1.4276 1.7324 1.8128 1.6399 1.4944 1.5007 1.3419 1.5247 1.1197 1.1148 1.5239 1.1185 1.1125 1.096 1.0992 1.0977 1.0959 1.102 1.0966 1.103 1.1051 1.1033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 4 4 5 1 7 7 8 6 6 6 10 10 13 6 6 6 11 11 15 2 2 3 7 7 7 17 17 18 8 8 8 20 20 21 1 1 1 23 23 24 1 1 1 1 1 1 2 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 4 5 12 5 12 12 9 8 9 9 10 13 14 13 14 14 11 15 16 15 16 16 3 6 6 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 104.218 109.8423 98.5401 119.4681 110.9207 111.5122 106.3689 115.0626 125.2931 119.6245 110.9672 111.4268 108.2611 110.6552 110.5933 104.7421 110.641 109.8622 108.5153 110.3648 111.0037 106.3467 116.1957 117.0054 126.6987 112.4309 111.7972 110.5411 107.1859 107.675 106.9463 112.5634 111.4411 110.8844 106.9428 107.8362 106.8983 113.9871 113.7403 112.9666 105.6162 105.0045 104.623 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 12 2 2 2 4 4 4 5 5 5 1 1 8 8 8 9 9 9 7 7 7 9 9 9 7 7 8 8 6 6 6 13 13 13 14 14 14 6 6 6 15 15 15 16 16 16 1 1 1 1 1 1 1 1 1 1 1 1 2 2 6 6 6 6 6 6 6 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 2 2 2 12 12 12 12 12 12 12 12 12 9 9 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 23 24 25 23 24 25 23 24 25 3 6 10 13 14 10 13 14 11 15 16 11 15 16 2 3 2 3 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 86.6995 -42.4205 -159.0618 -63.0837 58.0857 177.1587 45.7789 166.9484 -73.9786 -178.4326 -57.2632 61.8099 104.8891 -78.5032 93.2031 -143.0044 -28.337 -85.1617 38.6308 153.2981 93.2944 -144.601 -28.716 -88.2409 33.8637 149.7487 -1.9014 174.3017 179.8025 -3.9944 -57.5582 63.0628 -177.9194 178.2094 -61.1696 57.8482 62.6047 -176.7742 -57.7564 -58.742 61.4048 -179.6424 179.4485 -60.4048 58.5481 61.7966 -178.0566 -59.1037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 125 150 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 25 25 25 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= 6105 NPrTT= 28729 LenC2= 5584 LenP2D= 17249. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 3.31D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00208 0.00358 0.00424 0.00443 0.00634 0.00907 0.01115 0.01799 0.02789 0.03123 0.04104 0.04342 0.04977 0.05324 0.05480 0.05557 0.05735 0.05763 0.06090 0.06793 0.06990 0.09550 0.10020 0.10227 0.11023 0.12784 0.13291 0.13607 0.14697 0.15734 0.15901 0.15979 0.15996 0.16022 0.16068 0.16125 0.16300 0.17560 0.19025 0.19507 0.21971 0.22437 0.24382 0.24763 0.25717 0.26193 0.29952 0.30143 0.30583 0.31627 0.32063 0.32267 0.32400 0.32574 0.33221 0.33270 0.33346 0.33468 0.33788 0.33915 0.34003 0.34150 0.34210 0.34269 0.38872 0.50441 0.61670 0.68203 0.95509 RFO step: Lambda=-1.41002190D-07. 1 2 3 0.00263526 0.00000347 0.00000000 0.00000223 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 5.12892 3.10266 3.11850 3.62612 3.39874 3.28219 2.81865 2.81914 2.54222 2.91428 2.08929 2.08813 2.91337 2.08836 2.08795 2.08863 2.08486 2.08542 2.08752 2.08459 2.08759 2.07576 2.07508 2.07721 1.99637 1.94269 1.70512 2.06608 1.85738 1.84969 2.14514 2.03665 2.15061 2.09593 1.96599 1.91595 1.86128 1.93281 1.92663 1.85675 1.95785 1.88368 1.86923 1.92640 1.93865 1.88519 1.85611 2.20172 2.22536 1.94589 1.94681 1.90544 1.89381 1.89264 1.87723 1.94589 1.93061 1.91574 1.89471 1.88508 1.89036 1.85969 1.85675 1.83943 1.96892 1.96197 1.96547 1.60239 -0.79689 -2.72621 -1.07700 1.02777 3.11827 0.98777 3.09254 -1.10014 -3.08138 -0.97661 1.11390 -3.08137 0.06192 1.57857 -2.54213 -0.53752 -1.56195 0.60054 2.60515 1.53271 -2.62459 -0.59868 -1.60992 0.51596 2.54188 0.02274 -3.11680 -3.11774 0.02590 -1.05342 1.06684 3.13903 3.07664 -1.08629 0.98590 1.02501 -3.13793 -1.06574 -1.02918 1.08098 -3.11723 -3.13047 -1.02031 1.06466 1.06218 -3.11085 -1.02588 0.00000 0.00009 -0.00019 0.00008 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00009 -0.00002 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00005 0.00007 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00004 0.00000 0.00004 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00029 -0.00007 -0.00028 0.00012 -0.00009 0.00010 0.00017 -0.00014 0.00007 0.00005 -0.00004 -0.00002 0.00000 -0.00003 0.00001 0.00002 -0.00002 0.00002 0.00001 0.00001 0.00001 -0.00003 -0.00001 0.00001 0.00003 -0.00015 0.00003 0.00001 0.00003 0.00008 -0.00044 -0.00003 -0.00009 0.00012 0.00000 -0.00005 -0.00012 0.00017 -0.00014 0.00013 0.00004 0.00000 0.00004 -0.00008 0.00006 -0.00006 0.00000 0.00004 -0.00004 -0.00012 0.00017 -0.00001 0.00004 -0.00002 -0.00006 0.00007 -0.00004 0.00001 -0.00003 -0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00008 0.00006 -0.00013 -0.00241 -0.00230 -0.00235 -0.00018 -0.00009 -0.00024 -0.00013 -0.00004 -0.00019 -0.00006 0.00004 -0.00012 0.00037 0.00044 0.00125 0.00144 0.00151 0.00107 0.00126 0.00132 -0.00059 -0.00067 -0.00072 -0.00042 -0.00049 -0.00054 0.00014 0.00022 -0.00005 0.00003 -0.00018 -0.00009 -0.00008 -0.00025 -0.00016 -0.00014 -0.00043 -0.00035 -0.00033 0.00026 0.00023 0.00023 0.00028 0.00026 0.00026 0.00038 0.00035 0.00035 0.00031 0.00009 -0.00023 0.00023 -0.00008 0.00002 0.00003 -0.00003 -0.00002 -0.00002 -0.00005 0.00003 0.00005 0.00002 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00040 -0.00029 -0.00016 0.00001 -0.00006 0.00006 0.00018 -0.00002 0.00003 -0.00001 -0.00001 -0.00006 0.00007 0.00005 0.00002 -0.00007 0.00009 0.00001 -0.00005 0.00008 -0.00017 0.00005 -0.00013 0.00019 -0.00006 -0.00005 -0.00005 0.00011 -0.00007 0.00004 0.00001 -0.00007 0.00004 -0.00002 0.00001 0.00003 0.00003 -0.00009 -0.00007 -0.00012 0.00010 0.00003 0.00010 -0.00114 -0.00126 -0.00116 -0.00099 -0.00095 -0.00092 -0.00063 -0.00059 -0.00057 -0.00062 -0.00059 -0.00056 0.00005 -0.00025 -0.00041 -0.00040 -0.00048 -0.00029 -0.00028 -0.00036 0.00001 0.00017 0.00020 -0.00010 0.00006 0.00009 0.00043 0.00007 0.00055 0.00019 -0.00018 -0.00033 -0.00027 -0.00013 -0.00028 -0.00022 -0.00008 -0.00023 -0.00017 0.00018 0.00017 0.00021 0.00006 0.00004 0.00008 0.00006 0.00005 0.00009 0.00002 0.00003 -0.00051 0.00035 -0.00018 0.00012 0.00021 -0.00016 0.00004 0.00002 -0.00009 0.00001 0.00005 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00043 -0.00044 -0.00013 0.00002 -0.00003 0.00014 -0.00025 -0.00005 -0.00006 0.00011 -0.00001 -0.00011 -0.00005 0.00022 -0.00012 0.00006 0.00013 0.00001 -0.00001 0.00000 -0.00011 -0.00002 -0.00013 0.00023 -0.00010 -0.00017 0.00012 0.00010 -0.00003 0.00002 -0.00005 -0.00001 -0.00001 -0.00001 -0.00003 0.00001 0.00004 -0.00009 -0.00006 -0.00013 0.00019 0.00009 -0.00003 -0.00355 -0.00356 -0.00352 -0.00117 -0.00103 -0.00117 -0.00076 -0.00063 -0.00076 -0.00068 -0.00055 -0.00068 0.00042 0.00019 0.00085 0.00104 0.00103 0.00078 0.00098 0.00097 -0.00058 -0.00050 -0.00051 -0.00052 -0.00043 -0.00045 0.00057 0.00029 0.00050 0.00022 -0.00036 -0.00043 -0.00035 -0.00037 -0.00044 -0.00036 -0.00051 -0.00058 -0.00050 0.00044 0.00039 0.00044 0.00034 0.00030 0.00034 0.00044 0.00039 0.00043 5.12894 3.10268 3.11799 3.62646 3.39856 3.28230 2.81886 2.81897 2.54227 2.91430 2.08920 2.08814 2.91342 2.08835 2.08796 2.08863 2.08484 2.08541 2.08752 2.08458 2.08759 2.07573 2.07507 2.07720 1.99680 1.94225 1.70499 2.06609 1.85735 1.84983 2.14488 2.03660 2.15055 2.09604 1.96598 1.91584 1.86123 1.93303 1.92651 1.85681 1.95797 1.88369 1.86922 1.92639 1.93854 1.88517 1.85598 2.20195 2.22526 1.94573 1.94694 1.90554 1.89379 1.89267 1.87718 1.94588 1.93060 1.91573 1.89469 1.88509 1.89040 1.85960 1.85669 1.83930 1.96911 1.96206 1.96544 1.59884 -0.80045 -2.72973 -1.07817 1.02673 3.11711 0.98701 3.09191 -1.10090 -3.08206 -0.97715 1.11322 -3.08095 0.06211 1.57942 -2.54109 -0.53648 -1.56116 0.60152 2.60612 1.53213 -2.62509 -0.59919 -1.61044 0.51553 2.54143 0.02331 -3.11651 -3.11724 0.02613 -1.05378 1.06641 3.13868 3.07627 -1.08673 0.98554 1.02449 -3.13851 -1.06624 -1.02874 1.08137 -3.11679 -3.13013 -1.02001 1.06500 1.06261 -3.11046 -1.02544 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000188 0.000026 0.008519 0.002635 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.728225e-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 1 1 1 1 2 3 6 6 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 2 4 5 12 9 9 7 8 9 10 13 14 11 15 16 17 18 19 20 21 22 23 24 25 2.7141 1.6419 1.6502 1.9189 1.7985 1.7369 1.4916 1.4918 1.3453 1.5422 1.1056 1.105 1.5417 1.1051 1.1049 1.1053 1.1033 1.1036 1.1047 1.1031 1.1047 1.0984 1.0981 1.0992 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 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 2 2 2 4 4 5 1 7 7 8 6 6 6 10 10 13 6 6 6 11 11 15 2 2 3 7 7 7 17 17 18 8 8 8 20 20 21 1 1 1 23 23 24 1 1 1 1 1 1 2 6 6 6 7 7 7 7 7 7 8 8 8 8 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 12 2 2 2 4 4 4 5 5 5 1 1 8 8 8 9 9 9 7 7 7 9 9 9 7 7 8 8 6 6 6 13 13 13 14 14 14 6 6 6 15 15 15 16 16 1 1 1 1 1 1 1 1 1 1 1 1 2 2 6 6 6 6 6 6 6 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 2 2 2 12 12 12 12 12 12 12 12 12 9 9 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 9 9 9 23 24 25 23 24 25 23 24 25 3 6 10 13 14 10 13 14 11 15 16 11 15 16 2 3 2 3 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 91.8102 -45.6585 -156.2002 -61.7077 58.8867 178.6638 56.5952 177.1896 -63.0333 -176.5498 -55.9554 63.8217 -176.5495 3.5475 90.4454 -145.6534 -30.7975 -89.493 34.4082 149.2641 87.818 -150.3779 -34.3016 -92.2416 29.5626 145.6389 1.3031 -178.5795 -178.6333 1.4841 -60.3562 61.1252 179.8529 176.2786 -62.2399 56.4878 58.7285 -179.7901 -61.0624 -58.9675 61.9355 -178.6041 -179.3626 -58.4596 61.0008 60.8582 -178.2387 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 214.2646999999999 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2.101333 2.597987 1.104894 3.271906 3.048427 2.196071 7.665671 3.643563 2.432734 1.788086 0.000000 4.677465 4.578721 5.163809 4.657746 4.653651 2.812347 2.202001 3.188732 3.781904 1.105257 4.448001 6.569719 3.117393 2.542242 3.734717 2.556341 0.000000 3.118521 3.306681 4.717660 2.976569 3.575298 2.818139 2.201150 3.872308 3.212351 1.103261 5.149202 4.971152 2.569828 3.113045 4.293681 3.716674 1.792461 0.000000 3.611266 4.514832 5.954647 3.599987 3.259663 3.463516 2.171183 4.304379 4.297710 1.103557 5.280331 5.509593 2.497577 2.521235 5.052713 3.883745 1.791946 1.780329 0.000000 6.302305 5.194074 4.547794 7.349030 5.687016 2.792574 3.130537 2.201125 3.765743 4.416457 1.104666 7.642067 3.629767 2.486590 3.113444 2.565227 4.453406 5.185441 4.970705 0.000000 6.539323 4.727538 3.287293 7.653911 6.296722 2.801498 3.830422 2.188896 3.179063 5.136445 1.103115 7.648172 4.228969 3.666873 2.525612 3.110266 5.207257 5.606761 5.927792 1.792443 0.000000 7.548002 5.988357 4.482907 8.446745 7.190522 3.464537 4.275219 2.179212 4.275871 5.294209 1.104703 8.918496 4.994893 3.818381 2.529769 2.525977 5.019098 5.958700 6.038982 1.787495 1.789663 0.000000 2.467707 3.520488 6.221852 3.005164 3.765034 6.032454 5.756383 7.509529 5.289220 5.892491 8.234012 1.098443 4.933063 6.684720 7.802023 7.999175 6.893775 5.188489 6.023613 8.186834 8.007954 9.308491 0.000000 2.465058 3.483481 6.087167 3.762334 2.992212 5.638578 5.274800 7.080894 5.040537 5.818234 7.491114 1.098087 4.263249 6.006417 7.547268 7.641102 6.884257 5.420492 5.887957 7.275937 7.200383 8.594827 1.829653 0.000000 2.451513 4.547826 7.354339 3.040366 3.042739 6.543960 5.876618 8.024650 6.122314 5.997271 8.624779 1.099211 4.914940 6.621230 8.536668 8.382586 7.079088 5.511410 5.807449 8.344163 8.516952 9.715004 1.826353 1.828190 0.000000 0.9296233 0.3570511 0.2953661 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= 166 166 166 166 166 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 6105 NPrTT= 28729 LenC2= 5449 LenP2D= 16739. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 4.00D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 165 165 165 165 165 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1634.21974616298 -1634.38324882259 -0.163502659607 -1634.50703242114 -0.123783598552 -1633.97164578305 0.535386638092 -1634.70310378210 -0.731457999055 -1634.73355162128 -0.030447839180 -1634.75614101502 -0.022589393736 -1634.75929503327 -0.003154018253 -1634.75952176925 -0.000226735981 -1634.75963499796 -0.000113228710 -1634.75963786431 -0.000002866349 -1634.75955697220 0.000080892113 -1634.75955723369 -0.000000261490 -1634.75955734423 -0.000000110546 -1634.75955756253 -0.000000218301 -1634.75955757651 -0.000000013978 -1634.75955757928 -0.000000002766 -1634.75955757936 -0.000000000086 -1634.75955757945 -0.000000000091 -1634.75955757943 0.000000000020 -1634.75955758 20 1.631504729835e+03 -6.173462987198e+03 1.753803928759e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 939524096 MDV= 833776377 LenX= 833776377 LenY= 833747036 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.11172402e-02 1.32419536e+00 2.63857851e-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 16 16 16 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.042605438 0.036209409 -0.107223967 0.020630010 0.022160902 -0.084420066 0.002961908 -0.043472414 -0.019646482 0.066030516 0.154360643 0.125254518 -0.012338717 -0.205867037 0.081443796 0.021876369 0.010570882 0.017194115 -0.008121504 0.003605389 0.011319442 0.006834511 0.001617276 -0.010797572 0.000089961 0.007280047 0.008852617 0.001021129 0.005998574 -0.004875373 -0.004165796 -0.008244475 0.004892249 -0.080293428 0.021227120 -0.033736002 0.007979954 -0.005268541 -0.004641304 -0.001751954 -0.003254079 -0.005834204 -0.006337944 0.005784270 0.005638039 -0.005651958 0.000363773 0.000558688 0.006163477 -0.002346753 -0.000635976 -0.003646619 -0.001607974 -0.001604876 0.000458323 0.004237229 0.003287753 -0.000182479 0.005245690 0.003712224 -0.001372755 -0.000233483 -0.002499744 0.005729924 -0.001810480 0.000252676 0.010145121 -0.000379801 0.002535345 0.009481720 -0.003746477 0.003036973 0.007065667 -0.002429689 0.007937130 0.205867037 0.041377450 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1634.89066536763 -1634.89081453031 -0.000149162679 -1634.89081306595 0.000001464353 -1634.89080551606 0.000007549891 -1634.89100668867 -0.000201172605 -1634.89009078746 0.000915901207 -1634.89089691410 -0.000806126636 -1634.89101005281 -0.000113138715 -1634.89101730696 -0.000007254148 -1634.89101743820 -0.000000131238 -1634.89101743814 0.000000000060 -1634.89101744036 -0.000000002219 -1634.89101744109 -0.000000000729 -1634.89101744112 -0.000000000035 -1634.89101744114 -0.000000000014 -1634.89101744 15 1.629565241499e+03 -5.999946644100e+03 1.668632349045e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 939524096 MDV= 833776377 LenX= 833776377 LenY= 833747036 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -88.265362 -88.115125 -88.087471 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-0.32798 0.22727 -0.22170 0.09440 -0.00546 -0.09815 -0.15126 -0.03585 0.01548 -0.01327 0.02709 0.08222 0.15350 0.11127 -0.07095 0.16086 -0.02818 -0.02158 0.00302 -0.02274 -0.02035 -0.17307 0.00194 0.00161 -0.00233 -0.00520 -0.00078 -0.00096 -0.00498 -0.00411 0.00057 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 N 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 H 1S 2S 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 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 H 1S|2S|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 0.74113 1.22724 0.97876 1.00567 1.16211 0.62499 1.79720 1.79713 1.79547 0.21031 0.20984 0.20930 0.69011 0.69155 0.67973 0.53826 0.44713 0.33061 0.74118 1.22713 0.98023 1.00649 1.10989 0.84590 1.79142 1.79667 1.80295 0.21216 0.21287 0.21136 0.60623 0.65077 0.73936 0.39443 0.71585 0.83940 0.74111 1.22726 0.97862 1.00827 1.08890 0.88176 1.79950 1.79508 1.79908 0.21205 0.21223 0.21136 0.69189 0.64559 0.69921 0.73128 0.51222 0.63743 1.13290 0.85892 0.98193 1.02150 1.21862 0.91426 1.10880 0.50989 0.33542 0.44603 1.13288 0.85895 0.97826 1.02279 1.19552 1.21801 0.83380 0.50217 0.51266 0.29889 1.15925 0.83105 0.83296 0.64598 0.97361 1.04214 1.04562 0.02253 0.17259 0.17257 1.17434 0.81420 0.73568 0.65485 0.97737 0.80357 0.84966 0.23506 0.04545 0.11671 1.17434 0.81423 0.73765 0.63323 0.75474 0.92137 0.95134 0.07414 0.14486 0.16046 1.17456 0.81419 0.77493 0.64939 0.86196 0.84347 0.82462 0.21536 0.19085 0.21594 1.17423 0.81440 0.72613 0.67916 0.92717 0.85996 0.92651 0.19242 0.11634 0.21516 1.17424 0.81441 0.72658 0.67620 0.93086 0.89146 0.88943 0.21654 0.16057 0.15494 1.17433 0.81426 0.73795 0.80065 0.75084 0.95473 0.97385 0.11791 0.20935 0.22350 0.50416 0.21045 0.51483 0.25911 0.50868 0.24302 0.51441 0.25593 0.51030 0.28409 0.50739 0.24574 0.50580 0.24522 0.50963 0.27218 0.50765 0.24587 0.50775 0.26453 0.50137 0.22061 0.50122 0.22018 0.50047 0.20260 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 S S S O O N C C C C C C H H H H H H H H H H H H H 0.863455 0.115682 0.127172 -0.528268 -0.553938 0.101694 -0.406884 -0.366362 -0.565275 -0.631487 -0.635231 -0.757367 0.285396 0.226053 0.248298 0.229664 0.205603 0.246867 0.248985 0.218191 0.246488 0.227724 0.278014 0.278597 0.296929 0.00000 7.53613004e-01 -7.45929947e-01 6.45458345e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9155 -1.8960 1.6406 3.1552 -69.3070 -112.0553 -105.5868 2.5707 3.6911 -2.9443 26.3427 -16.4056 -9.9371 2.5707 3.6911 -2.9443 -27.3990 -141.5913 65.9793 33.3126 -25.2167 26.8981 14.2839 -38.9294 34.1541 -1.9572 -2165.4672 -1947.8987 -829.2479 452.2871 -2.8141 674.5024 -176.5176 33.0171 -236.8012 -722.4046 -571.1703 -454.0745 -61.3304 -15.9554 215.0346 0 -1634.8910174 3.598E-9 3.924E-5 19.5851563,-12.1971519,-7.3880043,1.911226,2.744249,-2.1889813 C01[X(C6H13N1O2S3)] 0.753613 -0.7459299 0.6454583 @ 0.000114307 -0.000043923 0.000196190 0.000011258 -0.000000482 0.000007324 -0.000005781 0.000009497 -0.000008027 0.000002398 0.000081168 -0.000031315 -0.000053207 -0.000003035 -0.000178634 0.000022492 -0.000013595 -0.000021642 -0.000005212 0.000008241 -0.000006889 -0.000014948 0.000007698 -0.000019828 -0.000024480 -0.000008275 0.000028915 -0.000011774 0.000012565 0.000022407 0.000009685 -0.000012511 0.000008116 -0.000101278 -0.000042437 -0.000002898 0.000037154 -0.000007594 0.000007145 0.000001231 0.000000772 0.000010571 -0.000004850 0.000003439 -0.000001149 0.000000514 -0.000003123 0.000008814 -0.000003877 -0.000002775 -0.000000455 -0.000001474 -0.000004427 -0.000001500 0.000000588 -0.000003912 -0.000005441 -0.000003061 0.000002638 -0.000003857 0.000001732 0.000002316 -0.000002135 0.000000888 0.000001810 -0.000004827 0.000006006 0.000017945 -0.000000014 0.000010780 -0.000001172 -0.000009679 0.000010909 -0.000000827 0.000008808 214.2646999999999 AuxInfo=1/0/N:10,11,7,8,9,6,2,3;12,4,5,1/E:(1,2)(3,4)(7,8);(2,3)/CRV:5.3,7.1,8.1;2.1,3.1,4.3/rA:25S3S1S1O1O1NCCC3CCCHHHHHHHHHHHHH/rB:;;s1;s1;;s6;s6;s2s3s6;s7;s8;s1;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000249018 EM64L-G09RevD.01 26-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C6H13NO2S3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.2646999999999 0 1 AuxInfo=1/0/N:10,11,7,8,9,6,2,3;12,4,5,1/E:(1,2)(3,4)(7,8);(2,3)/CRV:5.3,7.1,8.1;2.1,3.1,4.3/rA:25S3S1S1O1O1NCCC3CCCHHHHHHHHHHHHH/rB:;;s1;s1;;s6;s6;s2s3s6;s7;s8;s1;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1881.inp" -scrdir="/scratch/" chk=000249018-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 000249018 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 32 32 32 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 2 0 0 0 0 0 0 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 (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| 0.000162 0.000047 0.051019 0.020944 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.658494e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1066.8580597478 170 376 170 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 25 25 25 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 0 214.2646999999999 AuxInfo=1/0/N:10,11,7,8,9,6,2,3;12,4,5,1/E:(1,2)(3,4)(7,8);(2,3)/CRV:5.3,7.1,8.1;2.1,3.1,4.3/rA:25S3S1S1O1O1NCCC3CCCHHHHHHHHHHHHH/rB:;;s1;s1;;s6;s6;s2s3s6;s7;s8;s1;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.714109 0.000000 5.450080 2.830162 0.000000 1.641854 3.706947 6.281138 0.000000 1.650237 3.653050 6.073146 2.827447 0.000000 4.238937 2.810524 2.769757 5.047862 4.295761 0.000000 3.551488 3.230029 4.154607 4.304373 3.228931 1.491566 0.000000 5.711595 4.179948 3.151995 6.433681 5.641260 1.491823 2.539547 0.000000 3.988117 1.798535 1.736857 4.873131 4.450869 1.345287 2.496650 2.459185 0.000000 3.605655 3.813246 4.940360 3.727559 3.562482 2.524713 1.542170 3.379924 3.351044 0.000000 6.494064 4.970020 3.777621 7.468713 6.149289 2.517655 3.346227 1.541689 3.327998 4.527412 0.000000 1.918858 3.527512 6.310955 2.856371 2.854605 5.728927 5.257162 7.215073 5.170927 5.504588 7.825358 0.000000 2.740707 2.840149 4.387558 3.805776 2.247350 2.136125 1.105606 3.402753 2.681583 2.192796 3.968151 4.318559 0.000000 4.425034 4.220286 4.820400 5.214689 3.744301 2.095207 1.104991 2.571842 3.303504 2.187830 2.993389 6.080057 1.769908 0.000000 6.230473 4.344035 2.674158 6.854528 6.404858 2.112282 3.402565 1.105115 2.571662 4.027583 2.187331 7.654305 4.225997 3.621266 0.000000 5.994194 4.856101 4.123675 6.516622 5.826409 2.101334 2.597987 1.104894 3.271906 3.048426 2.196072 7.665671 3.643563 2.432735 1.788086 0.000000 4.677466 4.578722 5.163809 4.657745 4.653651 2.812348 2.202002 3.188732 3.781905 1.105257 4.448002 6.569719 3.117393 2.542242 3.734717 2.556341 0.000000 3.118521 3.306681 4.717660 2.976569 3.575299 2.818140 2.201150 3.872308 3.212351 1.103262 5.149202 4.971152 2.569829 3.113045 4.293681 3.716674 1.792462 0.000000 3.611266 4.514832 5.954647 3.599986 3.259663 3.463516 2.171184 4.304379 4.297711 1.103557 5.280332 5.509593 2.497577 2.521236 5.052713 3.883745 1.791946 1.780329 0.000000 6.302305 5.194074 4.547793 7.349030 5.687016 2.792574 3.130536 2.201125 3.765743 4.416456 1.104665 7.642067 3.629767 2.486590 3.113443 2.565227 4.453407 5.185442 4.970706 0.000000 6.539324 4.727538 3.287293 7.653910 6.296722 2.801498 3.830422 2.188896 3.179063 5.136444 1.103115 7.648172 4.228969 3.666873 2.525612 3.110266 5.207257 5.606762 5.927792 1.792442 0.000000 7.548003 5.988357 4.482906 8.446745 7.190522 3.464537 4.275219 2.179212 4.275871 5.294209 1.104704 8.918496 4.994894 3.818381 2.529769 2.525978 5.019099 5.958701 6.038983 1.787495 1.789662 0.000000 2.467707 3.520487 6.221852 3.005164 3.765034 6.032454 5.756383 7.509529 5.289220 5.892491 8.234011 1.098443 4.933062 6.684720 7.802022 7.999175 6.893775 5.188489 6.023613 8.186834 8.007953 9.308491 0.000000 2.465058 3.483481 6.087167 3.762334 2.992212 5.638578 5.274800 7.080894 5.040537 5.818233 7.491114 1.098087 4.263248 6.006417 7.547268 7.641101 6.884257 5.420492 5.887957 7.275937 7.200383 8.594828 1.829653 0.000000 2.451513 4.547825 7.354339 3.040366 3.042740 6.543960 5.876619 8.024650 6.122315 5.997272 8.624779 1.099211 4.914939 6.621230 8.536668 8.382586 7.079088 5.511410 5.807449 8.344164 8.516952 9.715005 1.826353 1.828190 0.000000 C6H13NO2S3 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 0 214.2646999999999 AuxInfo=1/0/N:10,11,7,8,9,6,2,3;12,4,5,1/E:(1,2)(3,4)(7,8);(2,3)/CRV:5.3,7.1,8.1;2.1,3.1,4.3/rA:25S3S1S1O1O1NCCC3CCCHHHHHHHHHHHHH/rB:;;s1;s1;;s6;s6;s2s3s6;s7;s8;s1;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.9296235 0.3570511 0.2953661 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= 6105 NPrTT= 28729 LenC2= 5449 LenP2D= 16739. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 4.00D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 165 165 165 165 165 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1634.31258245846 -1634.00269307412 0.309889384338 -1627.74011240183 6.262580672294 -1633.62565148925 -5.885539087418 -1634.49336237587 -0.867710886623 -1634.56100094453 -0.067638568660 -1634.81303668787 -0.252035743340 -1634.83229904732 -0.019262359453 -1634.88420405850 -0.051905011180 -1634.87929617225 0.004907886253 -1634.88407671856 -0.004780546310 -1634.88440327071 -0.000326552150 -1634.88407738180 0.000325888906 -1634.88082512872 0.003252253086 -1634.88092311953 -0.000097990811 -1634.80975989494 0.071163224587 -1634.80872028547 0.001039609475 -1634.87688991346 -0.068169627992 -1634.87268979023 0.004200123232 -1634.89019523722 -0.017505446992 -1634.89097076787 -0.000775530651 -1634.89102865536 -0.000057887492 -1634.89103691372 -0.000008258358 -1634.89103761565 -0.000000701931 -1634.89103767170 -0.000000056049 -1634.89103767693 -0.000000005227 -1634.89103767763 -0.000000000698 -1634.89103767787 -0.000000000243 -1634.89103767787 -0.000000000003 -1634.89103768 29 1.629565178688e+03 -5.999946628388e+03 1.668632352275e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248020. IVT= 107620 IEndB= 107620 NGot= 939524096 MDV= 833776097 LenX= 833776097 LenY= 833746756 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= 14535 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108147940. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 8.46D-15 1.28D-09 XBig12= 7.26D+03 6.76D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.46D-15 1.28D-09 XBig12= 3.17D+03 8.35D+00. 75 vectors produced by pass 2 Test12= 8.46D-15 1.28D-09 XBig12= 3.73D+01 9.67D-01. 75 vectors produced by pass 3 Test12= 8.46D-15 1.28D-09 XBig12= 3.97D-02 2.68D-02. 49 vectors produced by pass 4 Test12= 8.46D-15 1.28D-09 XBig12= 9.86D-06 2.68D-04. 7 vectors produced by pass 5 Test12= 8.46D-15 1.28D-09 XBig12= 5.94D-10 2.42D-06. 3 vectors produced by pass 6 Test12= 8.46D-15 1.28D-09 XBig12= 9.15D-14 3.37D-08. InvSVY: IOpt=1 It= 1 EMax= 2.07D-14 Solved reduced A of dimension 359 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 283.723 -30.213 155.100 8.452 -4.443 99.911 1484.114 -607.191 626.634 55.592 -72.235 252.957 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1032.300S 2018-01-26T12:34:59.000+01:00 -88.26536 -88.11512 -88.08748 -18.77280 -18.77238 -14.07998 -10.02175 -9.96348 -9.95466 -9.95464 -9.91111 -9.89934 -7.85877 -7.71426 -7.68798 -5.87938 -5.87745 -5.87367 -5.73825 -5.73211 -5.72452 -5.71132 -5.70339 -5.70060 -0.95799 -0.92056 -0.87448 -0.76205 -0.72525 -0.71435 -0.68692 -0.65008 -0.60437 -0.59551 -0.58514 -0.50166 -0.47170 -0.45499 -0.42880 -0.42804 -0.42585 -0.41880 -0.40721 -0.39812 -0.38212 -0.36876 -0.36685 -0.35765 -0.34778 -0.33810 -0.32857 -0.32700 -0.32069 -0.26238 -0.24975 -0.24873 -0.24143 -0.23277 -0.21550 -0.21355 -0.17042 -0.07517 -0.04903 -0.03399 -0.00310 0.00972 0.03434 0.06712 0.07475 0.07636 0.09087 0.09739 0.12411 0.13143 0.13852 0.14040 0.14468 0.14701 0.15746 0.16577 0.16857 0.18343 0.18708 0.20177 0.22686 0.22931 0.23024 0.23167 0.23907 0.24818 0.26621 0.27577 0.28163 0.31457 0.31916 0.34219 0.35579 0.36969 0.37857 0.41407 0.42215 0.44562 0.45005 0.46678 0.48731 0.51000 0.52012 0.55967 0.56624 0.59170 0.60447 0.61667 0.63029 0.65279 0.67712 0.68747 0.69569 0.71332 0.72235 0.76000 0.78175 0.79494 0.81467 0.83121 0.85389 0.86617 0.90576 0.94652 0.96234 1.00085 1.02538 1.02913 1.03812 1.06162 1.07395 1.07813 1.09724 1.10894 1.12722 1.16808 1.19898 1.21289 1.34584 1.37074 1.38571 1.45247 5.04761 5.07778 5.10114 5.10929 5.11819 5.12506 5.14885 5.16097 5.24678 7.20357 7.27496 7.41096 22.37526 22.48513 22.49833 22.52049 22.59736 22.62862 31.44539 41.37372 41.41294 191.40901 191.49014 191.66348 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 S S S O O N C C C C C C H H H H H H H H H H H H H 0.863458 0.115563 0.127187 -0.528266 -0.553946 0.101650 -0.407002 -0.366424 -0.565083 -0.631542 -0.635127 -0.757377 0.285425 0.226094 0.248308 0.229668 0.205626 0.246901 0.248994 0.218171 0.246461 0.227702 0.278021 0.278603 0.296933 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S S S O O N C C C C C C 0.863458 0.115563 0.127187 -0.528266 -0.553946 0.101650 0.104517 0.111552 -0.565083 0.069979 0.057207 0.096180 0.00000 -9.75095788e-01 -3.19306969e-01 6.98872848e-01 2.83723340e+02 -3.02128865e+01 1.55100407e+02 8.45176946e+00 -4.44322601e+00 9.99111752e+01 -9.4228 0.0013 0.0016 0.0017 6.7596 8.1347 31.8797 37.8951 72.2007 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.8247 37.8877 72.1854 80.6592 92.6885 99.9582 107.5078 132.9122 142.2487 156.6531 164.4974 200.1607 211.7975 242.0012 258.5741 267.6547 303.1717 320.0797 360.4675 380.6973 397.8935 464.2186 550.8118 563.7055 585.2403 774.9742 779.5519 795.9075 838.5339 862.8984 882.6297 952.1595 960.0753 993.5482 1009.4532 1068.0327 1073.6638 1095.1463 1152.4726 1188.4038 1272.5629 1288.6384 1302.1900 1339.7463 1349.2716 1391.7729 1396.6265 1414.5872 1417.0600 1457.1847 1467.0478 1470.3793 1473.9703 1481.0551 1488.2167 1528.8268 2992.6234 2993.0411 2999.7044 3004.8297 3030.9296 3055.4397 3064.0910 3090.2593 3092.9954 3103.9247 3105.4133 3180.0875 3187.4746 5.0979 5.1966 4.7919 3.7206 3.9544 3.3756 5.4902 5.3039 3.2418 2.0581 2.0528 1.4048 1.0404 4.1508 3.7557 2.9201 6.5036 3.3273 8.8081 5.6814 2.9494 5.0159 6.4972 4.1034 4.9401 1.3931 11.2570 1.2525 1.9040 5.3134 4.2760 2.0110 1.4238 1.4850 2.6137 2.3469 1.9000 1.8645 1.8479 2.8425 1.2358 1.2048 1.1319 1.2594 1.2875 1.2044 1.1963 1.0540 1.0551 1.2223 1.0457 1.0449 1.1527 1.0740 1.1745 1.9462 1.0356 1.0381 1.0602 1.0598 1.0243 1.1027 1.1033 1.0999 1.1007 1.1018 1.1004 1.1075 1.1077 0.0030 0.0044 0.0147 0.0143 0.0200 0.0199 0.0374 0.0552 0.0386 0.0298 0.0327 0.0332 0.0275 0.1432 0.1480 0.1233 0.3522 0.2008 0.6743 0.4851 0.2751 0.6369 1.1614 0.7683 0.9969 0.4929 4.0305 0.4675 0.7888 2.3310 1.9626 1.0742 0.7732 0.8637 1.5692 1.5773 1.2905 1.3175 1.4460 2.3652 1.1791 1.1787 1.1308 1.3319 1.3810 1.3746 1.3749 1.2427 1.2483 1.5292 1.3260 1.3311 1.4756 1.3880 1.5326 2.6801 5.4647 5.4790 5.6210 5.6378 5.5443 6.0653 6.1033 6.1886 6.2042 6.2542 6.2524 6.5987 6.6307 4.5471 4.8153 3.5960 0.1283 3.7863 0.7963 0.9948 0.7425 0.3246 1.0543 0.2140 0.1621 0.8017 0.3916 38.6559 25.3230 31.2023 7.7929 30.8083 10.0617 9.2273 4.4416 32.3578 9.9793 1.7932 3.1944 67.8850 2.4408 24.1253 38.4042 14.8796 24.0418 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