Gaussian 09 GINC-KIMIK2072 CBGUSER 000234149 EM64L-G09RevD.01 18-Dec-2017 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 276.2066999999999 0 1 AuxInfo=1/0/N:16,17,13,14,15,11,12,9,10,7,8,3,4,5,6,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13,14,15)(16,17)/CRV:6.2,7.2,10.1,11.1,12.1,13.1,14.1,15.1/rA:29SSO1O1O1O1O1O1NNN2N2CCCCCHHHHHHHHHHHH/rB:;s1;s1;s2;s2;;;s1;s2;s7s9;s8s10;;s1s13;s2s13;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6583.inp" -scrdir="/scratch/" chk=000234149.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000234149 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 32 32 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 2 7 8 9 9 10 10 13 13 13 13 14 14 15 15 16 16 16 17 17 17 3 4 9 14 5 6 10 15 11 12 11 16 12 17 14 15 18 19 20 21 22 23 24 25 26 27 28 29 1.4329 1.4391 1.7678 1.7559 1.4329 1.4391 1.7678 1.7559 1.1928 1.1928 1.3379 1.4844 1.3379 1.4844 1.5304 1.5304 1.1171 1.1171 1.1126 1.1149 1.1126 1.1149 1.1057 1.1062 1.1042 1.1042 1.1057 1.1062 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 9 5 5 5 6 6 10 1 1 11 2 2 12 7 8 14 14 14 15 15 18 1 1 1 13 13 20 2 2 2 13 13 22 9 9 9 24 24 25 10 10 10 27 27 28 1 1 1 1 1 1 2 2 2 2 2 2 9 9 9 10 10 10 11 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 4 9 14 9 14 14 6 10 15 10 15 15 11 16 16 12 17 17 9 10 15 18 19 18 19 19 13 20 21 20 21 21 13 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 120.433 107.3173 110.1586 104.4365 110.0285 102.8117 120.4331 107.3165 110.1588 104.4367 110.0281 102.8125 117.2336 117.7698 124.7907 117.2339 117.7693 124.791 120.5338 120.5346 110.9996 109.9319 109.5728 109.5727 109.9318 106.7381 110.4648 111.844 111.2864 109.7201 109.9152 103.3991 110.4647 111.844 111.2868 109.72 109.9152 103.399 110.7687 110.5583 110.9947 108.1373 107.5174 108.7572 110.9946 110.7689 110.5582 107.5174 108.7573 108.1371 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 14 14 3 3 3 4 4 4 9 9 9 5 5 6 6 15 15 5 5 5 6 6 6 10 10 10 1 16 1 1 1 11 11 11 2 17 2 2 2 12 12 12 15 15 15 18 18 18 19 19 19 14 14 14 18 18 18 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 11 11 16 16 16 16 16 16 12 12 17 17 17 17 17 17 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 11 16 11 16 11 16 13 20 21 13 20 21 13 20 21 12 17 12 17 12 17 13 22 23 13 22 23 13 22 23 7 7 24 25 26 24 25 26 8 8 27 28 29 27 28 29 1 20 21 1 20 21 1 20 21 2 22 23 2 22 23 2 22 23 -78.5172 96.5217 152.5692 -32.3919 37.6572 -147.3039 -73.9342 163.5446 48.4498 61.1496 -61.3716 -176.4664 171.9447 49.4236 -65.6713 -78.524 96.5157 152.5626 -32.3977 37.6507 -147.3096 -73.9314 163.5477 48.4528 61.1523 -61.3686 -176.4634 171.9479 49.427 -65.6679 176.3966 1.7429 161.2151 41.3602 -79.422 -24.1573 -144.0122 95.2056 176.3952 1.7407 -79.4157 161.2214 41.3666 95.2127 -24.1502 -144.005 179.2696 -56.9745 56.0853 57.8772 -178.3669 -65.3071 -59.1276 64.6283 177.6881 179.2692 -56.9751 56.0844 -59.128 64.6277 177.6872 57.8767 -178.3676 -65.308 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 152 174 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 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 44942 LenC2= 7392 LenP2D= 22805. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 3.30D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00035 0.00170 0.00243 0.00363 0.00399 0.00419 0.00575 0.00674 0.00757 0.00954 0.02144 0.04005 0.04074 0.04262 0.04413 0.04459 0.04567 0.04984 0.07073 0.07332 0.07452 0.07546 0.07626 0.07682 0.08179 0.08225 0.08350 0.09406 0.09561 0.11331 0.11499 0.11501 0.11668 0.11729 0.12806 0.14750 0.15901 0.16000 0.16000 0.16003 0.16142 0.17091 0.17709 0.19776 0.21602 0.21715 0.22003 0.22485 0.24822 0.24938 0.24947 0.25000 0.25008 0.25552 0.28823 0.29383 0.29770 0.29924 0.31864 0.31932 0.32085 0.32204 0.32328 0.32597 0.33004 0.33061 0.33076 0.33132 0.33227 0.33365 0.34070 0.34279 0.41653 0.50388 0.55410 0.57686 0.84067 1.00961 1.01770 1.04002 1.08546 RFO step: Lambda=-3.91745677D-08. 1 2 0.00049486 0.00000031 0.00000010 0.00000006 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 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 3.05448 3.06347 3.67707 3.68710 3.05448 3.06347 3.67707 3.68710 2.42970 2.42970 2.61385 2.78510 2.61385 2.78509 2.89702 2.89702 2.08883 2.08883 2.08175 2.08157 2.08175 2.08157 2.08626 2.08519 2.08632 2.08632 2.08626 2.08519 2.10700 1.93595 1.89784 1.80567 1.94507 1.73417 2.10700 1.93594 1.89784 1.80567 1.94507 1.73419 1.98598 2.08412 2.20721 1.98600 2.08411 2.20720 1.96918 1.96919 1.87557 1.91651 1.93279 1.93279 1.91651 1.89003 1.89199 1.79436 1.78723 2.00524 2.00022 1.95709 1.89199 1.79435 1.78724 2.00523 2.00023 1.95708 1.90982 1.87642 1.93159 1.91390 1.90270 1.92925 1.93160 1.90981 1.87641 1.90270 1.92925 1.91390 -1.23410 1.79868 2.76562 -0.48480 0.76089 -2.48952 -0.80207 -2.93212 1.31843 1.56227 -0.56778 -2.60042 -2.82634 1.32679 -0.70584 -1.23409 1.79868 2.76563 -0.48478 0.76090 -2.48951 -0.80219 -2.93223 1.31832 1.56215 -0.56790 -2.60053 -2.82645 1.32668 -0.70594 3.06143 0.03775 2.27903 0.20152 -1.90706 -0.98645 -3.06396 1.11065 3.06165 0.03796 -1.90706 2.27902 0.20152 1.11065 -0.98645 -3.06395 3.06522 -1.22256 1.08150 0.96168 2.95709 -1.02204 -1.12475 0.87066 -3.10847 3.06525 -1.22254 1.08152 -1.12472 0.87068 -3.10845 0.96171 2.95711 -1.02202 0.00004 0.00000 -0.00004 0.00002 0.00004 0.00000 -0.00004 0.00002 0.00004 0.00004 0.00003 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00002 -0.00003 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00005 0.00002 -0.00021 -0.00004 0.00005 0.00002 -0.00020 -0.00004 0.00007 0.00007 -0.00003 -0.00002 -0.00003 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00004 -0.00001 -0.00001 0.00002 -0.00002 0.00009 -0.00004 -0.00002 -0.00001 0.00003 -0.00002 0.00010 -0.00002 0.00004 -0.00002 -0.00002 0.00004 -0.00003 -0.00002 -0.00001 0.00012 0.00001 -0.00004 -0.00004 0.00001 -0.00006 0.00003 0.00004 0.00005 0.00000 0.00001 -0.00010 0.00003 0.00003 0.00005 0.00000 0.00001 -0.00010 0.00001 0.00005 -0.00008 0.00001 0.00005 -0.00003 -0.00007 0.00000 0.00004 0.00005 -0.00003 0.00001 0.00038 0.00029 0.00042 0.00034 0.00041 0.00033 0.00027 0.00024 0.00032 0.00018 0.00015 0.00023 0.00025 0.00022 0.00030 0.00041 0.00031 0.00046 0.00036 0.00044 0.00035 0.00027 0.00024 0.00032 0.00018 0.00015 0.00023 0.00024 0.00021 0.00030 -0.00007 0.00002 0.00021 0.00017 0.00023 0.00011 0.00007 0.00013 0.00005 0.00015 0.00025 0.00023 0.00019 0.00014 0.00012 0.00009 -0.00045 -0.00039 -0.00054 -0.00048 -0.00042 -0.00056 -0.00039 -0.00032 -0.00047 -0.00045 -0.00039 -0.00053 -0.00038 -0.00032 -0.00047 -0.00047 -0.00041 -0.00056 0.00004 0.00001 -0.00008 0.00014 0.00004 0.00001 -0.00008 0.00014 0.00000 0.00000 0.00004 -0.00002 0.00003 -0.00002 -0.00005 -0.00006 0.00001 0.00001 0.00002 0.00002 0.00002 0.00002 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00002 0.00008 -0.00002 -0.00008 0.00002 -0.00001 -0.00001 0.00010 0.00000 -0.00009 0.00001 -0.00001 -0.00002 -0.00012 0.00002 0.00010 -0.00013 0.00002 0.00012 -0.00004 -0.00007 0.00002 -0.00001 -0.00002 -0.00002 -0.00001 0.00003 0.00009 -0.00001 0.00001 0.00003 0.00002 -0.00013 0.00009 -0.00001 0.00001 0.00003 0.00001 -0.00013 0.00003 -0.00006 0.00008 0.00001 0.00003 -0.00009 0.00005 0.00005 -0.00005 0.00003 -0.00009 0.00000 0.00030 0.00030 0.00019 0.00019 0.00020 0.00020 0.00023 0.00016 0.00030 0.00027 0.00020 0.00034 0.00029 0.00022 0.00036 0.00016 0.00019 0.00003 0.00006 0.00005 0.00008 0.00022 0.00015 0.00029 0.00027 0.00019 0.00033 0.00026 0.00019 0.00032 0.00029 0.00029 -0.00028 -0.00027 -0.00017 -0.00030 -0.00028 -0.00019 -0.00039 -0.00042 -0.00025 -0.00036 -0.00036 -0.00023 -0.00034 -0.00035 -0.00013 -0.00007 -0.00022 -0.00011 -0.00005 -0.00020 -0.00014 -0.00008 -0.00023 -0.00013 -0.00006 -0.00021 -0.00014 -0.00007 -0.00022 -0.00011 -0.00005 -0.00020 0.00009 0.00003 -0.00028 0.00011 0.00009 0.00003 -0.00029 0.00010 0.00007 0.00007 0.00000 -0.00004 0.00000 -0.00004 -0.00005 -0.00006 0.00002 0.00002 0.00002 0.00003 0.00002 0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00004 -0.00003 -0.00009 0.00005 -0.00003 0.00009 0.00005 -0.00001 -0.00009 0.00003 -0.00004 0.00007 -0.00014 0.00005 0.00008 -0.00015 0.00006 0.00009 -0.00005 -0.00008 0.00013 0.00001 -0.00006 -0.00006 0.00001 -0.00003 0.00012 0.00002 0.00006 0.00002 0.00003 -0.00023 0.00012 0.00003 0.00006 0.00002 0.00003 -0.00023 0.00004 -0.00001 0.00000 0.00001 0.00008 -0.00012 -0.00003 0.00005 0.00000 0.00009 -0.00012 0.00001 0.00068 0.00060 0.00062 0.00053 0.00061 0.00052 0.00050 0.00041 0.00063 0.00045 0.00035 0.00057 0.00053 0.00043 0.00066 0.00057 0.00051 0.00049 0.00043 0.00049 0.00043 0.00049 0.00039 0.00061 0.00044 0.00034 0.00056 0.00050 0.00040 0.00062 0.00021 0.00031 -0.00007 -0.00010 0.00006 -0.00018 -0.00021 -0.00006 -0.00034 -0.00027 -0.00001 -0.00013 -0.00017 -0.00010 -0.00022 -0.00026 -0.00058 -0.00046 -0.00075 -0.00059 -0.00047 -0.00076 -0.00052 -0.00040 -0.00070 -0.00058 -0.00045 -0.00074 -0.00052 -0.00039 -0.00069 -0.00059 -0.00046 -0.00076 3.05457 3.06349 3.67679 3.68721 3.05457 3.06349 3.67678 3.68720 2.42977 2.42977 2.61385 2.78506 2.61385 2.78506 2.89696 2.89696 2.08885 2.08885 2.08177 2.08160 2.08178 2.08160 2.08625 2.08520 2.08632 2.08632 2.08625 2.08520 2.10705 1.93592 1.89775 1.80572 1.94504 1.73426 2.10705 1.93593 1.89775 1.80571 1.94503 1.73426 1.98584 2.08417 2.20729 1.98584 2.08417 2.20730 1.96913 1.96911 1.87570 1.91652 1.93273 1.93272 1.91652 1.89001 1.89212 1.79438 1.78730 2.00526 2.00025 1.95685 1.89212 1.79438 1.78730 2.00526 2.00026 1.95685 1.90985 1.87640 1.93159 1.91391 1.90278 1.92913 1.93157 1.90987 1.87641 1.90279 1.92913 1.91391 -1.23341 1.79927 2.76623 -0.48427 0.76150 -2.48900 -0.80156 -2.93172 1.31906 1.56272 -0.56743 -2.59984 -2.82580 1.32723 -0.70518 -1.23352 1.79919 2.76612 -0.48436 0.76139 -2.48908 -0.80170 -2.93184 1.31893 1.56259 -0.56756 -2.59997 -2.82595 1.32709 -0.70532 3.06164 0.03806 2.27896 0.20142 -1.90700 -0.98663 -3.06417 1.11059 3.06131 0.03769 -1.90707 2.27889 0.20135 1.11056 -0.98667 -3.06421 3.06464 -1.22302 1.08074 0.96109 2.95662 -1.02280 -1.12527 0.87026 -3.10917 3.06467 -1.22298 1.08077 -1.12524 0.87029 -3.10914 0.96112 2.95665 -1.02278 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000012 0.001676 0.000495 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.981406e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 2 2 2 2 7 8 9 9 10 10 13 13 13 13 14 14 15 15 16 16 16 17 17 17 3 4 9 14 5 6 10 15 11 12 11 16 12 17 14 15 18 19 20 21 22 23 24 25 26 27 28 29 1.6164 1.6211 1.9458 1.9511 1.6164 1.6211 1.9458 1.9511 1.2857 1.2857 1.3832 1.4738 1.3832 1.4738 1.533 1.533 1.1054 1.1054 1.1016 1.1015 1.1016 1.1015 1.104 1.1034 1.104 1.104 1.104 1.1034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 9 5 5 5 6 6 10 1 1 11 2 2 12 7 8 14 14 14 15 15 18 1 1 1 13 13 20 2 2 2 13 13 22 9 9 9 24 24 25 10 10 10 27 27 28 1 1 1 1 1 1 2 2 2 2 2 2 9 9 9 10 10 10 11 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 4 9 14 9 14 14 6 10 15 10 15 15 11 16 16 12 17 17 9 10 15 18 19 18 19 19 13 20 21 20 21 21 13 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 120.7225 110.9218 108.7383 103.4573 111.4443 99.3609 120.7222 110.9214 108.7384 103.4575 111.4441 99.3615 113.7884 119.4113 126.4637 113.7891 119.4108 126.4634 112.8258 112.8263 107.462 109.808 110.7408 110.7406 109.8082 108.2908 108.4033 102.8091 102.401 114.8917 114.6043 112.1329 108.4033 102.8088 102.4013 114.8914 114.6049 112.1326 109.4245 107.5109 110.6721 109.6583 109.0167 110.5377 110.6726 109.4242 107.5104 109.0167 110.5379 109.6583 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 14 14 3 3 3 4 4 4 9 9 9 5 5 6 6 15 15 5 5 5 6 6 6 10 10 10 1 16 1 1 1 11 11 11 2 17 2 2 2 12 12 12 15 15 15 18 18 18 19 19 19 14 14 14 18 18 18 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 11 11 16 16 16 16 16 16 12 12 17 17 17 17 17 17 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 11 16 11 16 11 16 13 20 21 13 20 21 13 20 21 12 17 12 17 12 17 13 22 23 13 22 23 13 22 23 7 7 24 25 26 24 25 26 8 8 27 28 29 27 28 29 1 20 21 1 20 21 1 20 21 2 22 23 2 22 23 2 22 -70.7085 103.0565 158.4581 -27.7769 43.5958 -142.6392 -45.955 -167.9983 75.5404 89.5116 -32.5316 -148.9929 -161.9371 76.0197 -40.4416 -70.7083 103.057 158.4587 -27.776 43.5963 -142.6384 -45.9619 -168.0046 75.5344 89.5043 -32.5384 -148.9994 -161.9438 76.0134 -40.4476 175.407 2.1629 130.5788 11.5462 -109.2663 -56.5194 -175.552 63.6355 175.4196 2.1751 -109.2664 130.5784 11.5463 63.6357 -56.5194 -175.5515 175.6239 -70.0477 61.9651 55.1003 169.4286 -58.5585 -64.4433 49.885 -178.1021 175.6259 -70.0463 61.9664 -64.4418 49.8861 -178.1013 55.1019 169.4297 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.2066999999999 AuxInfo=1/0/N:16,17,13,14,15,11,12,9,10,7,8,3,4,5,6,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13,14,15)(16,17)/CRV:6.2,7.2,10.1,11.1,12.1,13.1,14.1,15.1/rA:29SSO1O1O1O1O1O1NNN2N2CCCCCHHHHHHHHHHHH/rB:;s1;s1;s2;s2;;;s1;s2;s7s9;s8s10;;s1s13;s2s13;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.398007 0.000000 1.432893 5.766946 0.000000 1.439130 5.613945 2.492655 0.000000 5.766910 1.432894 6.337330 5.624874 0.000000 5.613972 1.439132 5.624940 5.940059 2.492659 0.000000 3.785203 8.098264 4.308895 4.707222 8.649113 8.528025 0.000000 8.098254 3.785217 8.649138 8.527994 4.308931 4.707228 9.509261 0.000000 1.767842 6.804816 2.585824 2.542619 7.183701 7.162213 2.198634 8.973395 0.000000 6.804837 1.767843 7.183766 7.162196 2.585813 2.542624 8.973442 2.198650 8.015504 0.000000 2.660790 6.994408 3.242745 3.715067 7.555660 7.381540 1.192761 8.681906 1.337864 7.965547 0.000000 6.994383 2.660801 7.555662 7.381504 3.242800 3.715057 8.681883 1.192762 7.965485 1.337871 7.781040 0.000000 2.702688 2.702686 3.248507 3.124588 3.248481 3.124604 5.638722 5.638718 4.137709 4.137724 4.479919 4.479901 0.000000 1.755891 4.086496 2.621157 2.623956 4.626132 4.548738 4.112392 6.391578 2.754104 5.270034 2.965047 5.322637 1.530440 0.000000 4.086499 1.755889 4.626154 4.548729 2.621160 2.623950 6.391590 4.112388 5.270016 2.754118 5.322667 2.965027 1.530441 2.522546 0.000000 2.788202 7.990714 3.511895 2.918661 8.192882 8.363713 2.797599 10.266930 1.484408 9.291746 2.501923 9.241636 5.323951 4.069091 6.542326 0.000000 7.990780 2.788195 8.193012 8.363712 3.511823 2.918689 10.267048 2.797627 9.291803 1.484409 9.241760 2.501933 5.323995 6.542386 4.069128 10.584401 0.000000 2.889342 2.894881 2.915689 3.436367 3.632031 2.761449 6.048852 6.130167 4.491398 4.394039 4.862747 4.991005 1.117054 2.180748 2.176119 5.670293 5.346174 0.000000 2.894882 2.889334 3.632066 2.761430 2.915647 3.436392 6.130152 6.048829 4.394008 4.491387 4.991013 4.862724 1.117054 2.176119 2.180748 5.346098 5.670287 1.792861 0.000000 2.403077 4.378022 3.554624 2.940548 4.729234 5.133722 3.976423 6.200293 2.878432 5.388461 2.983517 5.189005 2.174671 1.112586 2.744238 4.072756 6.779352 3.102795 2.541406 0.000000 2.397411 4.386265 2.842697 3.571062 5.195902 4.726631 3.840231 6.274967 3.015183 5.311226 2.756565 5.304788 2.178928 1.114918 2.741160 4.476174 6.520436 2.555514 3.103221 1.748083 0.000000 4.378029 2.403076 4.729247 5.133718 3.554632 2.940519 6.200331 3.976445 5.388463 2.878477 5.189050 2.983505 2.174671 2.744241 1.112586 6.779325 4.072850 2.541400 3.102794 3.050887 2.490380 0.000000 4.386261 2.397414 5.195910 4.726632 2.842726 3.571059 6.274953 3.840196 5.311182 3.015172 5.304803 2.756529 2.178928 2.741153 1.114916 6.520332 4.476174 3.103220 2.555519 2.490369 3.034271 1.748080 0.000000 3.724049 8.724123 4.493716 3.889124 8.922434 9.196501 2.505589 10.691492 2.142429 9.911869 2.678042 9.729092 6.105446 4.747461 7.188768 1.105687 11.254176 6.551217 6.163636 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169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74092 1.22755 0.97491 1.00670 1.16166 0.36427 1.79916 1.79923 1.80107 0.20876 0.20857 0.20700 0.73990 0.73659 0.76489 0.47829 0.40151 0.16626 0.74092 1.22755 0.97491 1.00670 1.16166 0.36427 1.79916 1.79923 1.80107 0.20876 0.20857 0.20700 0.73991 0.73659 0.76488 0.47829 0.40147 0.16630 1.13255 0.85900 0.96129 1.02247 1.20881 1.18740 1.01391 0.43849 0.39713 0.28751 1.13254 0.85902 0.95834 1.03071 1.22279 1.14288 1.04652 0.46477 0.37592 0.31796 1.13255 0.85900 0.96129 1.02247 1.20881 1.18754 1.01377 0.43849 0.39723 0.28741 1.13254 0.85902 0.95834 1.03071 1.22279 1.14270 1.04669 0.46477 0.37579 0.31808 1.13258 0.85896 0.98579 0.89742 1.10436 1.11806 1.13544 0.27934 0.30337 0.38129 1.13258 0.85896 0.98579 0.89742 1.10443 1.11822 1.13521 0.27938 0.30342 0.38120 1.15948 0.83069 0.84383 0.75194 0.99936 0.94932 1.07364 0.30365 0.12969 0.31783 1.15948 0.83069 0.84383 0.75194 0.99935 0.94921 1.07376 0.30364 0.12951 0.31802 1.16011 0.82996 0.93992 0.76027 1.05171 0.84684 0.91351 0.12945 0.04090 0.21192 1.16011 0.82996 0.93992 0.76027 1.05176 0.84687 0.91342 0.12948 0.04085 0.21194 1.17419 0.81426 0.71162 0.65814 0.81587 0.89843 0.96989 0.00402 0.09946 0.20465 1.17415 0.81409 0.72287 0.74220 0.83392 0.91042 0.98725 0.05974 0.12177 0.23651 1.17415 0.81409 0.72287 0.74220 0.83391 0.91043 0.98725 0.05973 0.12180 0.23649 1.17421 0.81450 0.73161 0.69760 0.84275 0.96259 0.89242 0.11258 0.20570 0.17452 1.17421 0.81450 0.73161 0.69760 0.84272 0.96255 0.89249 0.11257 0.20568 0.17456 0.50079 0.22145 0.50079 0.22144 0.49642 0.22735 0.49321 0.20832 0.49642 0.22734 0.49321 0.20832 0.49929 0.22795 0.50058 0.22028 0.50614 0.22369 0.50614 0.22369 0.49929 0.22795 0.50058 0.22028 0.0001 -1.3043 0.0002 1.3043 -115.7494 -138.3903 -117.7497 0.0049 18.9969 0.0060 8.2137 -14.4272 6.2134 0.0049 18.9969 0.0060 0.0439 166.0466 0.0502 -0.0095 113.8660 -0.0209 0.0006 17.5790 -0.0148 -11.2218 -7553.9524 -1373.9326 -606.9864 0.0477 -83.6682 0.1121 0.1559 -519.8048 0.1210 -2031.8944 -1366.6815 -303.6320 0.1778 -193.0904 0.0282 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.2066999999999 AuxInfo=1/0/N:16,17,13,14,15,11,12,9,10,7,8,3,4,5,6,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13,14,15)(16,17)/CRV:6.2,7.2,10.1,11.1,12.1,13.1,14.1,15.1/rA:29SSO1O1O1O1O1O1NNN2N2CCCCCHHHHHHHHHHHH/rB:;s1;s1;s2;s2;;;s1;s2;s7s9;s8s10;;s1s13;s2s13;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.656380 0.000000 1.616362 5.702561 0.000000 1.621117 6.319411 2.813889 0.000000 5.702663 1.616363 5.782802 5.985703 0.000000 6.319281 1.621117 5.985458 7.234531 2.813888 0.000000 3.986603 8.258544 4.621997 5.014055 8.895097 8.653617 0.000000 8.258668 3.986623 8.895091 8.653940 4.622090 5.014044 9.992232 0.000000 1.945823 7.116811 2.940252 2.807568 7.404580 7.714064 2.223994 9.241636 0.000000 7.116864 1.945821 7.404509 7.714271 2.940244 2.807572 9.241577 2.224001 8.346925 0.000000 2.805472 7.060093 3.480080 4.012483 7.641904 7.489332 1.285741 9.037348 1.383188 8.151662 0.000000 7.060250 2.805482 7.641940 7.489638 3.480082 4.012496 9.037460 1.285741 8.151790 1.383188 8.008409 0.000000 2.836503 2.836501 3.176678 3.677338 3.176740 3.677257 5.726128 5.726191 4.322456 4.322489 4.466875 4.466975 0.000000 1.951132 4.215699 2.906163 2.957652 4.605538 5.039635 4.345276 6.422449 2.971225 5.399842 3.120488 5.261954 1.533035 0.000000 4.215701 1.951129 4.605486 5.039711 2.906164 2.957647 6.422392 4.345247 5.399799 2.971237 5.261836 3.120525 1.533036 2.472016 0.000000 2.962250 8.424742 3.917277 3.136149 8.554233 9.097279 2.758234 10.430792 1.473809 9.651119 2.551157 9.365424 5.600727 4.266765 6.735863 0.000000 8.424742 2.962241 8.554092 9.097451 3.917266 3.136139 10.430632 2.758243 9.651051 1.473808 9.365218 2.551154 5.600726 6.735872 4.266766 10.997497 0.000000 2.945229 3.049377 2.687618 4.022721 3.463499 3.404773 5.808517 6.444161 4.471854 4.767297 4.542720 5.180832 1.105364 2.172669 2.184547 5.786227 5.869757 0.000000 3.049398 2.945246 3.463415 3.404907 2.687696 4.022645 6.444162 5.808705 4.767318 4.471943 5.180783 4.542888 1.105364 2.184548 2.172673 5.869828 5.786284 1.791807 0.000000 2.444079 4.620905 3.752689 2.910456 4.871870 5.692030 4.568380 6.195507 3.186360 5.534681 3.481539 5.121134 2.232804 1.101615 2.859259 4.262698 6.952739 3.121894 2.537583 0.000000 2.437898 4.630274 3.163148 3.734595 5.321247 5.211521 3.644744 6.693249 2.823192 5.685549 2.476086 5.601701 2.229279 1.101518 2.788469 4.250806 6.926507 2.568457 3.133724 1.827907 0.000000 4.620881 2.444074 4.871828 5.692064 3.752698 2.910480 6.195355 4.568196 5.534574 3.186301 5.120945 3.481481 2.232801 2.859242 1.101615 6.952650 4.262634 2.537582 3.121896 3.385300 2.737849 0.000000 4.630303 2.437900 5.321216 5.211609 3.163101 3.734620 6.693319 3.644787 5.685571 2.823263 5.601661 2.476182 2.229287 2.788488 1.101517 6.926566 4.250880 3.133727 2.568465 2.737889 3.189483 1.827903 0.000000 3.751484 8.911432 4.883682 3.819541 9.097968 9.670097 2.721412 10.524109 2.114985 9.962163 2.852232 9.544054 6.148570 4.701725 7.123186 1.104003 11.330105 6.471177 6.442524 4.490715 4.614345 7.309531 7.171929 0.000000 2.847882 8.370591 3.872239 2.467261 8.290453 9.145011 3.815706 10.445637 2.090053 9.659573 3.403614 9.354095 5.558691 4.360809 6.802935 1.103437 11.041177 5.791392 5.617790 4.269698 4.614019 7.183911 6.955871 1.804445 0.000000 3.611498 9.140993 4.174432 3.927407 9.306890 9.668715 2.855448 11.346444 2.130686 10.452027 2.914847 10.257828 6.318530 5.058490 7.496286 1.104035 11.752461 6.339811 6.638700 5.210854 4.929423 7.630534 7.793470 1.797784 1.814176 0.000000 9.141047 3.611497 9.306789 9.668959 4.174429 3.927395 11.346352 2.855549 10.452024 2.130692 10.257677 2.914853 6.318560 7.496331 5.058504 11.752542 1.104035 6.638663 6.339907 7.630658 7.793442 5.210798 4.929499 12.081105 11.719488 12.544783 0.000000 8.911412 3.751471 9.097810 9.670243 4.883669 3.819530 10.523920 2.721338 9.962064 2.114981 9.543815 2.852224 6.148557 7.123184 4.701722 11.330069 1.104003 6.442431 6.471228 7.309622 7.171851 4.490633 4.614433 11.588140 11.464097 12.080984 1.797785 0.000000 8.370512 2.847860 8.290233 9.145103 3.872221 2.467234 10.445358 3.815705 9.659413 2.090046 9.353801 3.403607 5.558638 6.802889 4.360788 11.041073 1.103436 5.617666 5.791387 7.183938 6.955768 4.269634 4.614065 11.464028 11.097569 11.719298 1.814178 1.804444 0.000000 0.7180051 0.1290313 0.1229684 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= 199 199 199 199 199 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 44942 LenC2= 7243 LenP2D= 21998. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 2.96D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 198 198 198 199 199 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1661.36571567318 -1661.57724024204 -0.211524568859 -1661.83625463938 -0.259014397343 -1659.91942106161 1.916833577774 -1662.21734014823 -2.297919086617 -1662.32715925525 -0.109819107022 -1662.36160231247 -0.034443057221 -1662.36384996308 -0.002247650610 -1662.36415240663 -0.000302443550 -1662.36416774972 -0.000015343094 -1662.36403056456 0.000137185161 -1662.36403004359 0.000000520975 -1662.36403075745 -0.000000713868 -1662.36403097121 -0.000000213755 -1662.36403105623 -0.000000085017 -1662.36403106347 -0.000000007239 -1662.36403106407 -0.000000000603 -1662.36403106410 -0.000000000026 -1662.36403106413 -0.000000000035 -1662.36403106 19 1.660185929962e+03 -7.126365645676e+03 2.200573503813e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283378. IVT= 153428 IEndB= 153428 NGot= 402653184 MDV= 157066667 LenX= 157066667 LenY= 157022126 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.58474446e-05 -5.13136796e-01 8.62248602e-05 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 16 16 8 8 8 8 8 8 7 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.016061205 -0.135145566 -0.012575666 -0.016076813 -0.135133044 0.012667236 -0.042128948 0.083196479 0.180659707 0.013910125 0.112061607 -0.158134406 0.042133663 0.083073508 -0.180713866 -0.013891488 0.112164707 0.158059015 -0.091793971 -0.072533458 -0.023610588 0.091784798 -0.072524327 0.023652812 -0.049345167 0.000893478 -0.041986547 0.049349702 0.000909571 0.041978829 0.108216389 0.039701422 0.049149382 -0.108215602 0.039682329 -0.049164667 0.000002432 0.026870332 -0.000009242 0.058334154 -0.058786434 0.008871153 -0.058342558 -0.058784882 -0.008829917 -0.006389218 0.005379523 -0.007341401 0.006390541 0.005383733 0.007336895 0.000215907 -0.003232605 -0.004633313 -0.000216527 -0.003229745 0.004635344 -0.007959004 0.008777835 -0.000963724 -0.008463175 0.009693695 -0.003039627 0.007960717 0.008777581 0.000957774 0.008464444 0.009694026 0.003032012 0.004909309 -0.002730739 0.004206243 0.001668559 -0.001097530 0.003853870 0.000492203 0.000385734 0.001080871 -0.000492125 0.000385371 -0.001081059 -0.004911025 -0.002732849 -0.004204810 -0.001668525 -0.001099752 -0.003852309 0.180713866 0.056681541 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1662.54333024737 -1662.54334602223 -0.000015774856 -1662.54332494765 0.000021074574 -1662.54334612371 -0.000021176062 -1662.54334755679 -0.000001433075 -1662.54334759685 -0.000000040056 -1662.54334760533 -0.000000008480 -1662.54334760585 -0.000000000523 -1662.54334760590 -0.000000000052 -1662.54334760594 -0.000000000040 -1662.54334761 10 1.656889706940e+03 -6.946692262462e+03 2.113934456098e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283378. IVT= 153428 IEndB= 153428 NGot= 402653184 MDV= 157066667 LenX= 157066667 LenY= 157022126 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.338797 -88.338796 -18.817500 -18.817499 -18.812624 -18.812624 -18.812391 -18.812388 -14.149720 -14.149719 -14.107700 -14.107699 -10.004121 -10.004111 -9.975034 -9.964892 -9.964890 -7.930069 -7.930053 -5.949900 -5.949899 -5.948609 -5.948607 -5.946886 -5.946883 -1.079197 -1.079187 -1.018441 -1.018228 -0.926972 -0.926953 -0.890641 -0.890640 -0.811536 -0.749723 -0.720327 -0.718646 -0.688863 -0.642834 -0.602307 -0.563893 -0.554835 -0.513422 -0.509425 -0.502729 -0.484809 -0.474776 -0.473681 -0.463566 -0.458559 -0.453725 -0.452276 -0.434282 -0.426050 -0.420727 -0.401986 -0.400454 -0.395587 -0.393457 -0.393251 -0.376545 -0.372316 -0.366836 -0.303475 -0.303372 -0.293905 -0.289521 -0.289358 -0.282531 -0.282314 -0.281144 -0.269091 -0.268677 -0.225450 -0.225278 -0.158815 -0.145020 -0.130744 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57.394028 57.393973 57.400431 57.377071 80.102736 80.102544 80.052981 80.053082 105.857813 105.855947 105.855488 105.855101 105.847804 105.847475 495.231684 495.328300 1.656889706940D+03 PT5211S 2017-12-18T17:41:19.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 S S O O O O O O N N N N C C C C C H H H H H H H H H H H H 1.212772 1.212765 -0.508552 -0.551436 -0.508555 -0.551432 -0.196614 -0.196613 -0.359423 -0.359421 0.115414 0.115411 -0.350534 -0.602933 -0.602934 -0.608488 -0.608486 0.277762 0.277763 0.276236 0.298470 0.276238 0.298469 0.272755 0.279139 0.270166 0.270166 0.272756 0.279139 0.00000 -18.81262 -18.81239 -18.81239 -14.14972 -14.14972 -14.10770 -14.10770 -10.00412 -10.00411 -9.97503 -9.96489 -9.96489 -7.93007 -7.93005 -5.94990 -5.94990 -5.94861 -5.94861 -5.94689 -5.94688 -1.07920 -1.07919 -1.01844 -1.01823 -0.92697 -0.92695 -0.89064 -0.89064 -0.81154 -0.74972 -0.72033 -0.71865 -0.68886 -0.64283 -0.60231 -0.56389 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173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.33880 -88.33880 -18.81750 -18.81750 -18.81262 -18.81262 -18.81239 -18.81239 -14.14972 -14.14972 -14.10770 -14.10770 -10.00412 -10.00411 -9.97503 -9.96489 -9.96489 -7.93007 -7.93005 -5.94990 -5.94990 -5.94861 -5.94861 -5.94689 -5.94688 -1.07920 -1.07919 -1.01844 -1.01823 -0.92697 -0.92695 -0.89064 -0.89064 -0.81154 -0.74972 -0.72033 -0.71865 -0.68886 -0.64283 -0.60231 -0.56389 -0.55484 -0.51342 -0.50943 -0.50273 -0.48481 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123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74109 1.22729 0.97849 1.00500 1.15695 0.56524 1.79713 1.79610 1.79638 0.21032 0.20964 0.20776 0.68816 0.68274 0.70689 0.54195 0.42921 0.23421 0.74109 1.22729 0.97849 1.00500 1.15695 0.56524 1.79713 1.79610 1.79638 0.21032 0.20964 0.20776 0.68816 0.68273 0.70689 0.54195 0.42927 0.23415 1.13291 0.85884 0.98567 1.02089 1.20768 1.03772 1.00301 0.48629 0.37813 0.37440 1.13290 0.85885 0.98417 1.01896 1.20532 1.21141 0.83505 0.49748 0.47359 0.28940 1.13291 0.85884 0.98567 1.02089 1.20767 1.03798 1.00275 0.48629 0.37827 0.37427 1.13290 0.85885 0.98417 1.01896 1.20533 1.21127 0.83519 0.49748 0.47351 0.28947 1.13277 0.85886 0.99405 0.93522 1.05038 1.02281 1.21064 0.28507 0.31759 0.42810 1.13277 0.85886 0.99405 0.93522 1.05039 1.02284 1.21060 0.28511 0.31754 0.42810 1.15978 0.83050 0.86790 0.75649 0.96926 0.94981 0.98471 0.29984 0.26800 0.18830 1.15978 0.83050 0.86790 0.75649 0.96928 0.94969 0.98480 0.29987 0.26781 0.18846 1.16049 0.82965 0.96320 0.82875 1.00627 0.80530 0.87826 0.15133 0.09211 0.18323 1.16049 0.82965 0.96320 0.82875 1.00620 0.80531 0.87831 0.15136 0.09196 0.18335 1.17421 0.81430 0.72053 0.64271 0.82829 0.89907 0.96370 0.01028 0.10131 0.13900 1.17443 0.81400 0.73282 0.78124 0.77609 0.85836 0.97639 0.08846 0.12849 0.26157 1.17443 0.81400 0.73282 0.78123 0.77607 0.85837 0.97640 0.08847 0.12851 0.26155 1.17424 0.81449 0.73908 0.69201 0.83260 0.97805 0.88309 0.10151 0.20480 0.16505 1.17424 0.81449 0.73908 0.69201 0.83263 0.97805 0.88307 0.10153 0.20480 0.16503 0.50262 0.21900 0.50262 0.21900 0.50285 0.20315 0.49993 0.18008 0.50285 0.20315 0.49993 0.18008 0.50236 0.22904 0.50042 0.23192 0.50343 0.22589 0.50343 0.22589 0.50236 0.22904 0.50042 0.23192 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 S S O O O O O O N N N N C C C C C H H H H H H H H H H H H 1.025454 1.025453 -0.485534 -0.507122 -0.485536 -0.507123 -0.235482 -0.235481 -0.274577 -0.274577 0.101413 0.101413 -0.293408 -0.591838 -0.591836 -0.584923 -0.584924 0.278386 0.278384 0.294000 0.319991 0.293996 0.319988 0.268599 0.267657 0.270684 0.270683 0.268600 0.267657 0.00000 -1.45211183e-04 -1.15656797e+00 2.69839320e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0004 -2.9397 0.0007 2.9397 -117.0339 -135.8590 -123.6094 0.0064 20.0391 0.0042 8.4669 -10.3582 1.8914 0.0064 20.0391 0.0042 0.0010 95.0039 0.0744 -0.0386 70.9977 -0.0019 0.0286 4.8268 0.0056 -48.8000 -8013.2501 -1254.4771 -979.4618 0.1721 12.7667 0.1815 0.0845 -708.2220 0.0803 -2045.0701 -1551.9470 -353.2793 0.1514 -139.6307 -0.0437 0 -1662.5433476 8.619E-9 2.481E-5 6.2949111,-7.7010983,1.4061872,0.0047472,14.8985445,0.0031025 C01 [X(C5H12N4O6S2)] -0.0001452 -1.156568 0.0002698 @ -0.000058120 -0.000053314 -0.000037725 0.000060164 -0.000049524 0.000033604 0.000003439 0.000020361 0.000035597 0.000004397 -0.000001096 -0.000000675 -0.000004286 0.000020301 -0.000035288 -0.000004386 -0.000002526 0.000000596 -0.000031163 -0.000021727 -0.000006062 0.000035499 -0.000014709 0.000002982 -0.000009094 0.000037807 -0.000039417 0.000014869 0.000039427 0.000035666 0.000053324 0.000020484 0.000035596 -0.000063180 0.000012902 -0.000030014 0.000000348 -0.000049381 -0.000000125 0.000030427 0.000062879 0.000014307 -0.000029764 0.000062983 -0.000013418 0.000011662 -0.000021957 0.000010952 -0.000014333 -0.000025734 -0.000006161 0.000000587 0.000000800 0.000005075 -0.000000391 0.000000845 -0.000004941 -0.000004685 -0.000018991 0.000002662 -0.000000554 -0.000022003 -0.000009191 0.000004374 -0.000019320 -0.000002681 0.000000491 -0.000021818 0.000008619 0.000002288 0.000003062 -0.000002241 -0.000004613 0.000006973 0.000001834 0.000001381 0.000011213 -0.000003523 -0.000002441 0.000011211 0.000002371 -0.000001596 0.000003472 0.000003112 0.000005354 0.000007380 -0.000001511 276.2066999999999 AuxInfo=1/0/N:16,17,13,14,15,11,12,9,10,7,8,3,4,5,6,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13,14,15)(16,17)/CRV:6.2,7.2,10.1,11.1,12.1,13.1,14.1,15.1/rA:29SSO1O1O1O1O1O1NNN2N2CCCCCHHHHHHHHHHHH/rB:;s1;s1;s2;s2;;;s1;s2;s7s9;s8s10;;s1s13;s2s13;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000234149 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C5H12N4O6S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.2066999999999 0 1 AuxInfo=1/0/N:16,17,13,14,15,11,12,9,10,7,8,3,4,5,6,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13,14,15)(16,17)/CRV:6.2,7.2,10.1,11.1,12.1,13.1,14.1,15.1/rA:29SSO1O1O1O1O1O1NNN2N2CCCCCHHHHHHHHHHHH/rB:;s1;s1;s2;s2;;;s1;s2;s7s9;s8s10;;s1s13;s2s13;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7677.inp" -scrdir="/scratch/" chk=000234149-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000234149 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 32 32 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000203 0.000062 0.052387 0.016370 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.679346e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1513.3247545646 210 480 210 75 75 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 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.2066999999999 AuxInfo=1/0/N:16,17,13,14,15,11,12,9,10,7,8,3,4,5,6,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13,14,15)(16,17)/CRV:6.2,7.2,10.1,11.1,12.1,13.1,14.1,15.1/rA:29SSO1O1O1O1O1O1NNN2N2CCCCCHHHHHHHHHHHH/rB:;s1;s1;s2;s2;;;s1;s2;s7s9;s8s10;;s1s13;s2s13;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.656380 0.000000 1.616362 5.702560 0.000000 1.621116 6.319410 2.813889 0.000000 5.702663 1.616363 5.782802 5.985703 0.000000 6.319281 1.621117 5.985459 7.234530 2.813887 0.000000 3.986603 8.258544 4.621998 5.014055 8.895097 8.653618 0.000000 8.258669 3.986623 8.895091 8.653940 4.622089 5.014043 9.992233 0.000000 1.945823 7.116811 2.940253 2.807568 7.404580 7.714065 2.223993 9.241636 0.000000 7.116864 1.945822 7.404509 7.714271 2.940244 2.807572 9.241577 2.224000 8.346925 0.000000 2.805472 7.060093 3.480080 4.012483 7.641904 7.489333 1.285741 9.037349 1.383188 8.151663 0.000000 7.060251 2.805483 7.641941 7.489638 3.480082 4.012496 9.037460 1.285741 8.151790 1.383188 8.008409 0.000000 2.836503 2.836500 3.176678 3.677337 3.176740 3.677257 5.726128 5.726192 4.322456 4.322489 4.466875 4.466975 0.000000 1.951131 4.215699 2.906163 2.957652 4.605538 5.039636 4.345276 6.422450 2.971225 5.399842 3.120488 5.261955 1.533035 0.000000 4.215701 1.951129 4.605487 5.039711 2.906164 2.957647 6.422393 4.345247 5.399800 2.971237 5.261836 3.120525 1.533037 2.472017 0.000000 2.962250 8.424742 3.917278 3.136149 8.554233 9.097279 2.758233 10.430792 1.473809 9.651119 2.551157 9.365425 5.600727 4.266764 6.735863 0.000000 8.424743 2.962241 8.554093 9.097451 3.917267 3.136139 10.430633 2.758243 9.651051 1.473809 9.365218 2.551154 5.600726 6.735873 4.266766 10.997497 0.000000 2.945229 3.049377 2.687618 4.022721 3.463500 3.404774 5.808517 6.444161 4.471855 4.767298 4.542720 5.180833 1.105364 2.172669 2.184547 5.786227 5.869757 0.000000 3.049399 2.945245 3.463415 3.404907 2.687696 4.022644 6.444162 5.808704 4.767318 4.471943 5.180784 4.542888 1.105363 2.184548 2.172673 5.869829 5.786284 1.791808 0.000000 2.444079 4.620904 3.752689 2.910455 4.871870 5.692030 4.568380 6.195508 3.186360 5.534681 3.481539 5.121134 2.232803 1.101615 2.859258 4.262698 6.952739 3.121894 2.537583 0.000000 2.437898 4.630273 3.163148 3.734595 5.321247 5.211521 3.644745 6.693249 2.823193 5.685549 2.476087 5.601701 2.229279 1.101518 2.788469 4.250806 6.926507 2.568457 3.133724 1.827907 0.000000 4.620881 2.444073 4.871828 5.692063 3.752698 2.910480 6.195355 4.568196 5.534574 3.186301 5.120945 3.481481 2.232802 2.859243 1.101615 6.952650 4.262634 2.537583 3.121895 3.385299 2.737849 0.000000 4.630303 2.437900 5.321216 5.211609 3.163100 3.734619 6.693319 3.644787 5.685571 2.823263 5.601661 2.476182 2.229287 2.788488 1.101516 6.926566 4.250880 3.133727 2.568464 2.737889 3.189482 1.827903 0.000000 3.751484 8.911432 4.883683 3.819542 9.097968 9.670098 2.721412 10.524109 2.114984 9.962163 2.852233 9.544054 6.148571 4.701725 7.123186 1.104003 11.330105 6.471178 6.442525 4.490715 4.614346 7.309531 7.171929 0.000000 2.847882 8.370590 3.872240 2.467262 8.290453 9.145012 3.815705 10.445638 2.090053 9.659574 3.403614 9.354096 5.558691 4.360809 6.802936 1.103436 11.041177 5.791392 5.617791 4.269698 4.614019 7.183912 6.955871 1.804445 0.000000 3.611498 9.140993 4.174432 3.927407 9.306890 9.668715 2.855447 11.346444 2.130686 10.452027 2.914847 10.257828 6.318530 5.058490 7.496286 1.104035 11.752461 6.339811 6.638701 5.210854 4.929423 7.630534 7.793470 1.797785 1.814176 0.000000 9.141047 3.611497 9.306789 9.668958 4.174428 3.927394 11.346352 2.855549 10.452024 2.130692 10.257677 2.914853 6.318560 7.496331 5.058503 11.752541 1.104034 6.638663 6.339906 7.630657 7.793442 5.210798 4.929499 12.081105 11.719488 12.544782 0.000000 8.911411 3.751471 9.097809 9.670242 4.883668 3.819530 10.523920 2.721337 9.962064 2.114979 9.543815 2.852223 6.148557 7.123184 4.701721 11.330068 1.104002 6.442430 6.471227 7.309621 7.171850 4.490632 4.614433 11.588140 11.464097 12.080983 1.797784 0.000000 8.370513 2.847861 8.290233 9.145102 3.872221 2.467234 10.445358 3.815705 9.659414 2.090047 9.353801 3.403608 5.558638 6.802890 4.360788 11.041074 1.103437 5.617666 5.791387 7.183938 6.955768 4.269634 4.614066 11.464029 11.097569 11.719298 1.814178 1.804444 0.000000 C5H12N4O6S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.2066999999999 AuxInfo=1/0/N:16,17,13,14,15,11,12,9,10,7,8,3,4,5,6,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13,14,15)(16,17)/CRV:6.2,7.2,10.1,11.1,12.1,13.1,14.1,15.1/rA:29SSO1O1O1O1O1O1NNN2N2CCCCCHHHHHHHHHHHH/rB:;s1;s1;s2;s2;;;s1;s2;s7s9;s8s10;;s1s13;s2s13;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7180052 0.1290313 0.1229684 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 44942 LenC2= 7243 LenP2D= 21998. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 2.96D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 198 198 198 199 199 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1661.36877238563 -1661.47812357059 -0.109351184960 -1661.57712325942 -0.098999688829 -1655.82053851547 5.756584743957 -1661.72767927424 -5.907140758774 -1659.56195130857 2.165727965669 -1662.42908222315 -2.867130914583 -1662.51848022259 -0.089397999437 -1662.53924990949 -0.020769686895 -1662.54173709275 -0.002487183267 -1662.54322905208 -0.001491959323 -1662.54331555861 -0.000086506536 -1662.54335752402 -0.000041965407 -1662.54336236232 -0.000004838304 -1662.54336511455 -0.000002752232 -1662.54338584910 -0.000020734542 -1662.54338547022 0.000000378874 -1662.54338577310 -0.000000302882 -1662.54338599596 -0.000000222858 -1662.54338613441 -0.000000138451 -1662.54338614059 -0.000000006173 -1662.54338614078 -0.000000000197 -1662.54338614092 -0.000000000139 -1662.54338614095 -0.000000000030 -1662.54338614 24 1.656889644058e+03 -6.946691871126e+03 2.113934086363e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283722. IVT= 153772 IEndB= 153772 NGot= 402653184 MDV= 157066323 LenX= 157066323 LenY= 157021782 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= 22155 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250138776. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.13D-14 1.11D-09 XBig12= 6.74D+02 1.10D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.13D-14 1.11D-09 XBig12= 5.08D+02 3.59D+00. 87 vectors produced by pass 2 Test12= 1.13D-14 1.11D-09 XBig12= 4.32D+00 2.62D-01. 87 vectors produced by pass 3 Test12= 1.13D-14 1.11D-09 XBig12= 7.28D-03 7.29D-03. 76 vectors produced by pass 4 Test12= 1.13D-14 1.11D-09 XBig12= 1.88D-06 1.23D-04. 10 vectors produced by pass 5 Test12= 1.13D-14 1.11D-09 XBig12= 9.94D-11 1.28D-06. 3 vectors produced by pass 6 Test12= 1.13D-14 1.11D-09 XBig12= 4.29D-14 2.50D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 437 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 243.220 -0.001 161.152 0.433 -0.001 142.431 371.914 -0.005 461.075 -9.648 -0.006 434.607 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1415.700S 2017-12-18T17:47:24.000+01:00 -88.33881 -88.33880 -18.81749 -18.81749 -18.81263 -18.81263 -18.81239 -18.81239 -14.14972 -14.14971 -14.10770 -14.10770 -10.00412 -10.00411 -9.97504 -9.96489 -9.96489 -7.93008 -7.93006 -5.94991 -5.94991 -5.94862 -5.94862 -5.94689 -5.94689 -1.07919 -1.07918 -1.01845 -1.01823 -0.92698 -0.92696 -0.89064 -0.89064 -0.81154 -0.74973 -0.72033 -0.71865 -0.68887 -0.64284 -0.60231 -0.56390 -0.55484 -0.51343 -0.50943 -0.50273 -0.48481 -0.47478 -0.47368 -0.46357 -0.45856 -0.45373 -0.45228 -0.43429 -0.42605 -0.42073 -0.40199 -0.40045 -0.39559 -0.39346 -0.39325 -0.37654 -0.37231 -0.36684 -0.30348 -0.30338 -0.29392 -0.28953 -0.28936 -0.28254 -0.28232 -0.28115 -0.26909 -0.26868 -0.22545 -0.22528 -0.15882 -0.14502 -0.13074 -0.12657 -0.10180 -0.08832 -0.06097 -0.03708 -0.01958 -0.01530 0.04618 0.04815 0.06474 0.06649 0.07257 0.08959 0.09581 0.10191 0.10533 0.11551 0.12317 0.13111 0.13876 0.14831 0.14849 0.16723 0.17399 0.17824 0.17832 0.18772 0.19486 0.20835 0.21348 0.22825 0.23172 0.23262 0.25082 0.25225 0.27119 0.31467 0.32283 0.33911 0.34714 0.36855 0.37141 0.41124 0.41967 0.41974 0.43304 0.44173 0.47137 0.48562 0.48663 0.51755 0.52977 0.53640 0.53866 0.55019 0.55619 0.55757 0.56740 0.58988 0.59776 0.60262 0.62012 0.64537 0.67054 0.67807 0.68531 0.68818 0.70131 0.70549 0.71200 0.72687 0.72786 0.75985 0.76940 0.77774 0.80314 0.80881 0.83323 0.84597 0.87880 0.89732 0.90492 0.91319 0.92368 0.92468 0.96977 0.97844 0.99251 1.03934 1.04169 1.06377 1.07376 1.08685 1.11165 1.11829 1.14630 1.17246 1.20510 1.21113 1.25508 1.32835 1.35345 1.37154 1.46280 1.49554 1.58007 1.58526 5.03759 5.03979 5.05509 5.05939 5.07916 5.13548 7.22089 7.29625 22.42695 22.48424 22.48429 22.52411 22.58561 31.21984 31.22340 31.38109 31.38172 41.36519 41.38118 41.38900 41.39192 41.44454 41.44767 191.43872 191.52637 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 S S O O O O O O N N N N C C C C C H H H H H H H H H H H H 1.025253 1.025253 -0.485491 -0.507034 -0.485493 -0.507034 -0.235477 -0.235475 -0.274542 -0.274543 0.101397 0.101397 -0.293187 -0.591934 -0.591933 -0.584870 -0.584871 0.278343 0.278342 0.294012 0.320010 0.294009 0.320008 0.268590 0.267662 0.270678 0.270677 0.268592 0.267662 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S S O O O O O O N N N N C C C C C 1.025253 1.025253 -0.485491 -0.507034 -0.485493 -0.507034 -0.235477 -0.235475 -0.274542 -0.274543 0.101397 0.101397 0.263498 0.022087 0.022083 0.222060 0.222060 0.00000 -8.95645386e-05 -1.15658009e+00 -1.51533345e-04 2.43219630e+02 -1.45448024e-03 1.61152216e+02 4.32719252e-01 -7.45741952e-04 1.42431125e+02 -5.0476 -0.0027 0.0016 0.0022 2.7740 3.6321 10.8310 15.0373 30.8474 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.6300 14.4085 30.8308 38.5124 48.8601 65.2358 75.5818 84.6896 96.5516 115.5893 117.0620 156.9742 157.1098 183.9043 187.1504 211.6484 212.7200 214.8205 217.0608 241.5892 272.8181 276.7801 290.2511 305.3138 305.4224 351.4773 360.8795 361.1160 383.1500 458.1978 476.0889 534.0606 615.1600 732.9448 733.1448 777.2800 788.3692 790.4354 818.7265 832.5810 840.0026 936.1112 958.9962 1033.5954 1040.6472 1051.4692 1072.5444 1072.5788 1098.5984 1101.4392 1106.6559 1150.8692 1151.1907 1210.3065 1244.6629 1256.9005 1299.2104 1322.6772 1323.3288 1350.5761 1406.5200 1406.5654 1419.7985 1426.5207 1448.0743 1448.0951 1455.5783 1455.8079 1482.2874 2990.6775 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