Gaussian 09 GINC-KIMIK2021 CBGUSER 000146673 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 132.14260000000002 0 1 AuxInfo=1/0/N:9,4,6,5,7,8,3,2,1/rA:25SNNCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s2s4;s3s4;s2;s1s7;s3;s4;s4;s5;s5;s6;s6;s2;s7;s7;s3;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2679.inp" -scrdir="/scratch/" chk=000146673.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000146673 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 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 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 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 7 8 8 9 9 9 8 25 5 7 16 6 9 19 5 6 10 11 12 13 14 15 8 17 18 20 21 22 23 24 1.8163 1.3412 1.4578 1.4561 1.0195 1.4429 1.4614 1.0197 1.5319 1.5283 1.0986 1.0987 1.097 1.0968 1.0965 1.0969 1.5236 1.0974 1.0973 1.0951 1.0952 1.0948 1.0949 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 5 5 7 6 6 9 5 5 5 6 6 10 2 2 2 4 4 12 3 3 3 4 4 14 2 2 2 8 8 17 1 1 1 7 7 20 3 3 3 22 22 23 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 25 7 16 16 9 19 19 6 10 11 10 11 11 4 12 13 12 13 13 4 14 15 14 15 15 8 17 18 17 18 18 7 20 21 20 21 21 22 23 24 23 24 24 96.6757 110.904 109.7997 109.9348 111.4508 110.0015 109.0183 114.5965 108.9058 108.5285 108.8907 109.175 106.4333 111.9535 110.158 109.7519 108.8101 108.4663 107.5843 110.7164 110.3025 110.4673 108.9638 108.7245 107.5882 109.8552 109.791 109.664 109.9692 109.481 108.0536 110.3445 108.2748 108.2572 110.8362 110.9905 108.0388 111.1349 111.4482 109.3724 109.1918 107.5738 107.9915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 25 7 7 7 16 16 16 5 5 5 16 16 16 9 9 9 19 19 19 6 6 6 19 19 19 6 6 6 10 10 10 11 11 11 5 5 5 10 10 10 11 11 11 2 2 2 17 17 17 18 18 18 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 20 21 4 12 13 4 12 13 8 17 18 8 17 18 4 14 15 4 14 15 22 23 24 22 23 24 2 12 13 2 12 13 2 12 13 3 14 15 3 14 15 3 14 15 1 20 21 1 20 21 1 20 21 62.381 -176.1552 -59.2616 179.5687 -59.2134 59.0648 -58.7354 62.4825 -179.2392 -178.4766 60.4701 -58.1073 59.9066 -61.1467 -179.7241 176.7402 -62.5715 56.2434 55.7013 176.3896 -64.7955 60.3822 -61.6591 179.0062 -178.0065 59.9522 -59.3826 -177.9948 60.0123 -56.746 -55.7758 -177.7687 65.473 59.7022 -62.2908 -179.0491 -177.6984 60.8211 -56.1695 60.0743 -61.4061 -178.3968 -55.7469 -177.2273 65.782 -179.9749 60.094 -59.9657 -59.0287 -178.9599 60.9805 59.5451 -60.386 179.5543 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 131 150 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= 4095 NPrTT= 19542 LenC2= 3667 LenP2D= 12205. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 4.50D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00214 0.00277 0.00320 0.00393 0.00451 0.00642 0.00916 0.01123 0.02136 0.02386 0.03542 0.04320 0.04399 0.04555 0.04797 0.04875 0.05510 0.05562 0.05637 0.05815 0.06998 0.07559 0.08325 0.09049 0.09188 0.09467 0.11465 0.11912 0.11952 0.12191 0.12650 0.12701 0.12779 0.13904 0.15931 0.16031 0.16122 0.17171 0.21537 0.21862 0.21921 0.22019 0.22403 0.22781 0.23236 0.25677 0.26345 0.29362 0.29859 0.30386 0.33821 0.33866 0.33952 0.33976 0.34013 0.34032 0.34058 0.34174 0.34207 0.34265 0.34274 0.34344 0.34909 0.36824 0.37694 0.38656 0.41095 0.44383 0.44424 RFO step: Lambda=-6.17796846D-08. 1 2 3 0.00263193 0.00000411 0.00000000 0.00000303 0.00000039 0.00000039 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 D49 D50 D51 D52 D53 D54 3.58340 2.62049 2.79690 2.79134 1.94683 2.79011 2.78552 1.94430 2.91170 2.91208 2.08716 2.10273 2.11779 2.09433 2.09556 2.12097 2.90540 2.11744 2.09006 2.08124 2.08657 2.09033 2.11433 2.08721 1.67695 2.01233 1.94223 1.95080 2.00178 1.94398 1.95702 1.96679 1.91130 1.90486 1.90893 1.90384 1.86536 1.93448 1.96666 1.88216 1.90874 1.90926 1.86032 1.93627 1.88219 1.96756 1.90857 1.90976 1.85696 1.91814 1.98076 1.89056 1.91235 1.89991 1.85975 1.96677 1.83298 1.89124 1.92488 1.94940 1.89368 1.91074 1.99810 1.91513 1.87333 1.87544 1.88693 1.09582 -3.09147 -1.07039 3.12569 -1.01205 1.03624 -0.91234 1.23311 -3.00179 -2.95860 1.17651 -0.88492 1.08367 -1.06440 -3.12583 -3.11426 -1.02457 1.02014 0.92263 3.01232 -1.22616 1.12029 -0.98370 -3.10865 -2.92313 1.25605 -0.86889 3.13148 0.95286 -1.07856 -1.02281 3.08176 1.05033 1.01362 -1.16499 3.08677 -3.13524 1.07409 -0.95350 1.01770 -1.05615 -3.08374 -1.01681 -3.09067 1.16493 3.10847 1.06637 -1.04092 -0.98695 -3.02905 1.14685 1.04054 -1.00156 -3.10885 0.00001 0.00003 0.00005 0.00000 0.00001 0.00009 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00005 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00045 0.00022 0.00009 0.00001 0.00001 0.00013 0.00015 0.00005 -0.00009 -0.00008 -0.00003 -0.00004 -0.00001 0.00004 0.00005 0.00005 0.00016 -0.00003 -0.00002 0.00005 -0.00001 0.00003 -0.00002 -0.00007 0.00006 0.00018 -0.00001 -0.00001 -0.00017 -0.00013 0.00007 -0.00022 -0.00006 0.00001 0.00011 -0.00003 0.00021 -0.00013 0.00012 -0.00012 0.00007 0.00007 0.00000 -0.00006 -0.00009 0.00007 0.00003 0.00007 -0.00002 -0.00012 0.00015 -0.00012 0.00018 -0.00006 -0.00003 0.00027 -0.00003 0.00021 -0.00029 -0.00004 -0.00012 -0.00014 0.00002 -0.00017 -0.00003 0.00013 0.00020 0.00072 0.00051 0.00044 -0.00083 -0.00075 -0.00076 -0.00070 -0.00062 -0.00063 0.00264 0.00240 0.00243 0.00251 0.00227 0.00230 -0.00031 -0.00037 -0.00041 -0.00014 -0.00019 -0.00023 -0.00044 -0.00031 -0.00046 -0.00071 -0.00059 -0.00074 0.00075 0.00064 0.00057 0.00070 0.00059 0.00052 0.00093 0.00082 0.00074 0.00078 0.00091 0.00088 0.00092 0.00105 0.00102 0.00062 0.00075 0.00072 -0.00061 -0.00055 -0.00017 -0.00038 -0.00032 0.00006 -0.00035 -0.00029 0.00009 0.00016 -0.00006 0.00008 0.00002 0.00001 0.00014 -0.00003 0.00001 0.00012 0.00009 -0.00003 0.00001 -0.00004 -0.00003 -0.00003 -0.00005 -0.00012 -0.00005 0.00004 -0.00001 0.00002 -0.00002 -0.00001 0.00004 0.00006 0.00005 0.00000 0.00008 -0.00002 -0.00008 -0.00012 0.00010 -0.00007 0.00001 0.00000 0.00004 -0.00010 0.00004 -0.00001 -0.00008 0.00000 0.00005 0.00001 0.00005 -0.00010 -0.00014 0.00009 0.00005 0.00005 -0.00015 0.00008 0.00011 -0.00008 0.00005 0.00001 -0.00009 0.00002 -0.00005 -0.00003 0.00010 0.00006 -0.00011 0.00000 0.00011 0.00000 -0.00002 0.00002 0.00078 0.00070 0.00075 -0.00048 -0.00046 -0.00051 -0.00032 -0.00031 -0.00036 0.00120 0.00137 0.00124 0.00109 0.00125 0.00113 -0.00019 -0.00011 -0.00019 0.00006 0.00014 0.00006 -0.00035 -0.00027 -0.00038 -0.00059 -0.00051 -0.00061 0.00015 0.00014 0.00010 0.00017 0.00016 0.00012 0.00003 0.00002 -0.00002 0.00031 0.00034 0.00021 0.00033 0.00036 0.00022 0.00042 0.00045 0.00031 0.00039 0.00045 0.00033 0.00033 0.00039 0.00027 0.00032 0.00038 0.00026 -0.00029 0.00016 0.00018 0.00003 0.00002 0.00027 0.00012 0.00006 0.00003 0.00000 -0.00005 -0.00004 -0.00005 0.00001 0.00003 0.00000 0.00003 -0.00008 0.00002 0.00004 0.00001 0.00001 -0.00003 -0.00003 0.00013 0.00024 -0.00001 0.00006 -0.00019 -0.00021 -0.00005 -0.00012 -0.00012 0.00002 0.00011 0.00001 0.00012 -0.00009 0.00011 -0.00020 0.00007 0.00012 0.00001 -0.00001 -0.00018 -0.00007 0.00012 0.00012 0.00003 -0.00027 0.00023 -0.00002 0.00009 -0.00001 -0.00002 0.00018 -0.00002 0.00015 -0.00031 0.00005 -0.00006 -0.00025 0.00002 -0.00006 -0.00003 0.00011 0.00022 0.00150 0.00121 0.00120 -0.00131 -0.00121 -0.00127 -0.00103 -0.00093 -0.00099 0.00385 0.00377 0.00367 0.00360 0.00352 0.00342 -0.00050 -0.00048 -0.00060 -0.00007 -0.00005 -0.00017 -0.00079 -0.00058 -0.00084 -0.00130 -0.00109 -0.00135 0.00090 0.00078 0.00067 0.00088 0.00076 0.00064 0.00096 0.00084 0.00072 0.00109 0.00125 0.00108 0.00125 0.00141 0.00124 0.00104 0.00120 0.00103 -0.00021 -0.00010 0.00016 -0.00005 0.00006 0.00032 -0.00003 0.00009 0.00034 3.58311 2.62065 2.79707 2.79137 1.94686 2.79038 2.78564 1.94436 2.91173 2.91208 2.08711 2.10269 2.11773 2.09435 2.09559 2.12097 2.90544 2.11735 2.09008 2.08128 2.08658 2.09034 2.11430 2.08719 1.67707 2.01257 1.94221 1.95086 2.00159 1.94377 1.95697 1.96667 1.91118 1.90487 1.90904 1.90385 1.86547 1.93438 1.96676 1.88195 1.90881 1.90937 1.86032 1.93626 1.88201 1.96749 1.90869 1.90989 1.85699 1.91787 1.98099 1.89054 1.91245 1.89990 1.85973 1.96695 1.83297 1.89140 1.92457 1.94945 1.89362 1.91049 1.99812 1.91507 1.87330 1.87555 1.88716 1.09732 -3.09026 -1.06920 3.12437 -1.01326 1.03497 -0.91337 1.23219 -3.00277 -2.95475 1.18028 -0.88125 1.08727 -1.06088 -3.12241 -3.11476 -1.02505 1.01954 0.92256 3.01227 -1.22633 1.11951 -0.98428 -3.10949 -2.92443 1.25496 -0.87024 3.13238 0.95364 -1.07790 -1.02194 3.08251 1.05097 1.01458 -1.16416 3.08749 -3.13415 1.07534 -0.95242 1.01895 -1.05474 -3.08250 -1.01577 -3.08947 1.16596 3.10825 1.06627 -1.04076 -0.98700 -3.02898 1.14717 1.04051 -1.00147 -3.10850 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000014 0.007778 0.002632 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.949632e-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 2 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 7 8 8 9 9 9 8 25 5 7 16 6 9 19 5 6 10 11 12 13 14 15 8 17 18 20 21 22 23 24 1.8963 1.3867 1.4801 1.4771 1.0302 1.4765 1.474 1.0289 1.5408 1.541 1.1045 1.1127 1.1207 1.1083 1.1089 1.1224 1.5375 1.1205 1.106 1.1013 1.1042 1.1062 1.1189 1.1045 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 5 5 7 6 6 9 5 5 5 6 6 10 2 2 2 4 4 12 3 3 3 4 4 14 2 2 2 8 8 17 1 1 1 7 7 20 3 3 3 22 22 23 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 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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 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 25 25 25 7 7 7 16 16 16 5 5 5 16 16 16 9 9 9 19 19 19 6 6 6 19 19 19 6 6 6 10 10 10 11 11 11 5 5 5 10 10 10 11 11 11 2 2 2 17 17 17 18 18 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 7 20 21 4 12 13 4 12 13 8 17 18 8 17 18 4 14 15 4 14 15 22 23 24 22 23 24 2 12 13 2 12 13 2 12 13 3 14 15 3 14 15 3 14 15 1 20 21 1 20 21 1 20 62.7857 -177.1284 -61.3291 179.0886 -57.986 59.3721 -52.2732 70.6522 -171.9897 -169.5153 67.4093 -50.7019 62.0898 -60.9855 -179.0968 -178.4339 -58.7035 58.4497 52.8628 172.5932 -70.2536 64.1882 -56.362 -178.1124 -167.4832 71.9665 -49.7838 179.4203 54.5948 -61.7972 -58.6029 176.5716 60.1796 58.0764 -66.7491 176.8589 -179.6362 61.5406 -54.6317 58.3101 -60.5131 -176.6854 -58.2591 -177.0822 66.7455 178.102 61.0982 -59.6405 -56.5479 -173.5517 65.7096 59.6186 -57.3851 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 132.14260000000002 AuxInfo=1/0/N:9,4,6,5,7,8,3,2,1/rA:25SNNCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s2s4;s3s4;s2;s1s7;s3;s4;s4;s5;s5;s6;s6;s2;s7;s7;s3;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.057247 0.000000 8.925940 4.922962 0.000000 6.494516 2.478205 2.445001 0.000000 5.145179 1.457771 3.831616 1.531885 0.000000 7.719440 3.856831 1.442924 1.528333 2.575157 0.000000 2.746736 1.456131 6.188969 3.773193 2.400039 4.974718 0.000000 1.816286 2.439024 7.360265 4.916338 3.745503 6.270662 1.523631 0.000000 10.117698 6.207559 1.461446 3.757220 4.972574 2.400044 7.371815 8.640292 0.000000 6.654631 2.691898 2.689909 1.098614 2.155046 2.151740 4.048683 4.998335 4.065896 0.000000 6.688729 2.716204 2.660839 1.098725 2.150251 2.155479 4.066486 5.041982 4.014535 1.759861 0.000000 5.263352 2.104923 4.122742 2.152621 1.097005 2.815324 2.650397 4.067095 5.096250 3.056151 2.480250 0.000000 5.242692 2.099707 4.124309 2.148033 1.096807 2.784834 2.642975 4.042874 5.110507 2.502242 3.049726 1.770142 0.000000 7.800247 4.151133 2.093405 2.151128 2.822936 1.096517 5.113924 6.461197 2.679269 2.478561 3.056901 3.180754 2.586764 0.000000 7.792787 4.144474 2.095765 2.148359 2.783683 1.096940 5.092209 6.468144 2.631900 3.052705 2.509061 2.576925 3.077461 1.769900 0.000000 4.329202 1.019545 5.017772 2.677449 2.042416 4.118930 2.042579 2.642543 6.352091 2.975560 2.483000 2.413578 2.948126 4.642517 4.328471 0.000000 2.925132 2.099217 6.394623 4.080758 2.654611 5.126388 1.097401 2.160506 7.480850 4.605745 4.259671 2.430040 3.007960 5.346609 5.006308 2.400349 0.000000 2.922345 2.097581 6.373320 4.061449 2.633797 5.083462 1.097338 2.154243 7.463278 4.246159 4.604899 2.983064 2.398976 4.984504 5.252830 2.947742 1.776184 0.000000 9.007609 4.988055 1.019698 2.618730 4.052836 2.031834 6.309896 7.387434 2.036383 2.955264 2.392089 4.248586 4.581351 2.942950 2.422276 4.873066 6.454777 6.660786 0.000000 2.396969 2.706021 7.448480 5.052954 4.055364 6.450981 2.169699 1.095074 8.773640 4.893296 5.254125 4.621692 4.239274 6.566982 6.820905 3.011271 3.075188 2.503116 7.525335 0.000000 2.396825 2.707398 7.470049 5.071043 4.073065 6.489429 2.171738 1.095214 8.793260 5.208543 4.956099 4.292305 4.615949 6.850767 6.639234 2.476336 2.516664 3.072215 7.346421 1.772417 0.000000 10.257544 6.467360 2.118515 4.110731 5.170583 2.678359 7.540088 8.857941 1.094766 4.315937 4.614282 5.361417 5.072936 2.490142 2.996214 6.772213 7.700069 7.471157 2.954502 8.941852 9.138988 0.000000 10.225980 6.433239 2.122496 4.086964 5.136611 2.693041 7.503489 8.829272 1.094945 4.638950 4.231930 5.023000 5.341968 3.091331 2.454710 6.520559 7.451510 7.641388 2.407948 9.092465 8.939405 1.784803 0.000000 11.003269 7.016996 2.096236 4.539005 5.877633 3.342754 8.259739 9.455223 1.094274 4.706995 4.656110 6.053076 6.071178 3.664580 3.640789 7.083413 8.409213 8.397394 2.373342 9.534266 9.548537 1.766172 1.771019 0.000000 1.341188 4.206558 8.892370 6.517136 5.126614 7.652519 2.882786 2.379926 10.016443 6.887184 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|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 0.74099 1.22744 0.97624 1.01003 1.06689 0.87189 1.79902 1.80224 1.79709 0.21128 0.21067 0.21087 0.70335 0.74651 0.68985 0.63893 0.70942 0.57428 1.15935 0.83094 0.83806 0.76062 0.90592 1.01085 1.14016 0.06279 0.22519 0.31087 1.15935 0.83098 0.84005 0.74004 0.90220 1.01779 1.13654 0.05766 0.24463 0.32667 1.17425 0.81416 0.72576 0.60448 0.86094 0.88654 0.93111 0.07717 0.15719 0.17584 1.17428 0.81424 0.73191 0.60629 0.83191 0.87523 0.94661 0.03386 0.12180 0.25200 1.17428 0.81425 0.73349 0.59710 0.83429 0.87694 0.94607 0.02532 0.11554 0.26018 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AuxInfo=1/0/N:9,4,6,5,7,8,3,2,1/rA:25SNNCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s2s4;s3s4;s2;s1s7;s3;s4;s4;s5;s5;s6;s6;s2;s7;s7;s3;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.186793 0.000000 9.129081 4.973472 0.000000 6.651814 2.487378 2.486151 0.000000 5.353921 1.480054 3.864510 1.540806 0.000000 7.913085 3.866835 1.476465 1.541004 2.565247 0.000000 2.865065 1.477113 6.303753 3.843825 2.498177 5.061451 0.000000 1.896255 2.468153 7.421913 4.940281 3.823233 6.315932 1.537472 0.000000 10.387691 6.294723 1.474032 3.834569 5.047843 2.484176 7.540649 8.751193 0.000000 6.754976 2.726089 2.721603 1.104480 2.175003 2.173421 4.116228 4.982818 4.103269 0.000000 6.846741 2.719529 2.720002 1.112715 2.176352 2.175767 4.119263 5.073463 4.116996 1.780898 0.000000 5.589845 2.173861 4.143912 2.185179 1.120684 2.771521 2.803118 4.259846 5.162560 3.098896 2.555592 0.000000 5.407768 2.103296 4.180439 2.176314 1.108273 2.824071 2.732630 4.066299 5.209196 2.506382 3.092220 1.787003 0.000000 8.000942 4.182652 2.100703 2.176465 2.821715 1.108924 5.225768 6.513294 2.711798 2.506423 3.092122 3.124230 2.627327 0.000000 8.026535 4.147584 2.172648 2.187376 2.773453 1.122368 5.176478 6.545845 2.791942 3.099880 2.556650 2.506139 3.129462 1.786640 0.000000 4.504066 1.030221 5.040082 2.659583 2.087763 4.112196 2.090962 2.717939 6.422800 2.958839 2.450097 2.561118 2.975181 4.659341 4.339335 0.000000 3.021723 2.180998 6.656883 4.285825 2.885173 5.360185 1.120499 2.184814 7.820682 4.791974 4.432543 2.739696 3.247326 5.606656 5.238973 2.516861 0.000000 3.033438 2.105277 6.460335 4.107978 2.674196 5.138723 1.106012 2.164782 7.593671 4.307288 4.638872 3.024124 2.439627 5.066089 5.288205 2.982774 1.784669 0.000000 9.227956 5.045925 1.028880 2.663734 4.115358 2.084759 6.434103 7.462697 2.091402 2.961169 2.456637 4.339754 4.661754 2.973195 2.557715 4.900385 6.732260 6.758113 0.000000 2.427212 2.734247 7.430015 5.013965 4.064939 6.414735 2.179681 1.101346 8.777251 4.814643 5.250723 4.736731 4.155136 6.518833 6.819699 3.093126 3.100762 2.486153 7.525651 0.000000 2.476694 2.745159 7.549727 5.109652 4.186369 6.560044 2.199536 1.104167 8.933552 5.185485 5.001356 4.562228 4.673394 6.926199 6.763459 2.562444 2.581228 3.098180 7.438838 1.789939 0.000000 10.506279 6.539286 2.117469 4.171697 5.239070 2.778270 7.705735 8.939292 1.106155 4.310418 4.699912 5.428779 5.164233 2.541010 3.194720 6.826838 8.053489 7.601731 2.985194 8.890025 9.246532 0.000000 10.613560 6.598817 2.188961 4.241130 5.275520 2.801538 7.751330 9.054632 1.118854 4.750219 4.441465 5.148482 5.486556 3.102197 2.643590 6.702448 7.875624 7.820411 2.598325 9.206456 9.223785 1.792452 0.000000 11.242834 7.092803 2.119404 4.605496 5.946891 3.426078 8.411085 9.539870 1.104506 4.740341 4.736923 6.118243 6.167162 3.719470 3.789294 7.128623 8.725610 8.522141 2.387986 9.519892 9.650699 1.782261 1.800047 0.000000 1.386703 4.362448 9.208886 6.764271 5.417982 7.955016 3.012307 2.464940 10.427573 7.076537 6.833349 5.385304 5.632790 8.152727 7.883634 4.524588 2.645895 3.391920 9.235398 3.374195 2.707355 10.637485 10.517039 11.305086 0.000000 9.7850770 0.2640723 0.2607494 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= 124 124 124 124 124 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 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= 4095 NPrTT= 19542 LenC2= 3645 LenP2D= 12065. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 4.71D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 123 123 123 123 123 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -744.979673237080 -745.036898773769 -0.057225536690 -745.184419183075 -0.147520409306 -745.186643011534 -0.002223828459 -745.190903188713 -0.004260177178 -745.190923478018 -0.000020289305 -745.190932262169 -0.000008784151 -745.191161210913 -0.000228948744 -745.191161271194 -0.000000060282 -745.191161280889 -0.000000009695 -745.191161301344 -0.000000020455 -745.191161301768 -0.000000000424 -745.191161301797 -0.000000000029 -745.191161301796 0.000000000001 -745.191161302 14 7.429967611981e+02 -2.773229593889e+03 7.749984547990e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451710. IVT= 70860 IEndB= 70860 NGot= 939524096 MDV= 903196367 LenX= 903196367 LenY= 903179026 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.38663149e-01 3.38233942e-01 -1.19759187e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.031824332 0.003958447 0.021666527 0.003447482 -0.004975381 0.011756011 0.011322545 -0.007826038 0.010025783 -0.004002561 -0.003470396 0.004907664 0.016172776 -0.003036923 0.002172560 -0.019708094 -0.000168389 -0.000452794 -0.003099549 -0.009989008 0.003419942 0.013300096 -0.005132622 -0.003494647 0.006682730 -0.008005334 0.001496736 -0.000123278 -0.002749404 0.003402143 0.000994712 -0.005564528 -0.007178537 0.002469662 0.012915324 -0.009909138 -0.002847994 0.003798088 0.005493786 0.002350583 0.003573620 0.005981888 -0.002653223 0.014515267 -0.010035170 0.000742002 -0.009228850 -0.006021889 -0.005867256 0.012325638 -0.009765996 0.000056905 0.002953496 0.003717773 -0.001804688 -0.009613806 -0.004582442 -0.000864850 -0.000471491 0.003815002 0.002223691 -0.005880999 -0.003887908 -0.000820618 0.003493870 0.004726015 0.004250539 0.012766348 -0.008948063 0.006590213 -0.003224959 0.000381813 0.003012508 0.009038030 -0.018687060 0.031824332 0.008429202 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -745.202835331609 -745.202853859449 -0.000018527840 -745.202853756909 0.000000102540 -745.202854016923 -0.000000260014 -745.202854024145 -0.000000007222 -745.202854024780 -0.000000000635 -745.202854024790 -0.000000000010 -745.202854024794 -0.000000000004 -745.202854025 8 7.422810139830e+02 -2.752691981407e+03 7.652332847919e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451710. IVT= 70860 IEndB= 70860 NGot= 939524096 MDV= 903196367 LenX= 903196367 LenY= 903179026 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= 8515 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 O O O O O O O O O O O O O O O O O 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 -88.075175 -13.982651 -13.976438 -9.926461 -9.925999 -9.920739 -9.917060 -9.908466 -9.892174 -7.676997 -5.700314 -5.695696 -5.685379 -0.825666 -0.814250 -0.722054 -0.689653 -0.633062 -0.598993 -0.560013 -0.546586 -0.529388 -0.444612 -0.432017 -0.418548 -0.405424 -0.395077 -0.383210 -0.378912 -0.360688 -0.340922 -0.329973 -0.322655 -0.316832 -0.306804 -0.303806 -0.287941 -0.280042 -0.199228 -0.172376 -0.161131 0.004495 0.021560 0.062943 0.071381 0.093466 0.097545 0.110683 0.115262 0.124955 0.131786 0.143433 0.153583 0.165425 0.171219 0.173744 0.178224 0.183999 0.195450 0.196457 0.211778 0.220192 0.226465 0.234923 0.245862 0.250580 0.263909 0.276990 0.282485 0.294661 0.309689 0.330133 0.342310 0.347632 0.359999 0.366124 0.384330 0.417883 0.439749 0.445095 0.466996 0.486763 0.496181 0.526387 0.560644 0.577447 0.578719 0.630182 0.695587 0.712707 0.748207 0.759407 0.811254 0.851592 0.869879 0.882721 0.905568 0.934286 0.967834 0.982982 0.990431 1.011661 1.013938 1.020296 1.047102 1.071242 1.095357 1.103817 1.113967 1.149440 1.159103 1.185184 1.201182 1.224150 1.321244 1.481028 1.563483 5.119944 5.152258 5.155067 7.331616 22.487631 22.533279 22.562331 22.603811 22.622667 22.662631 31.495508 31.516443 191.556312 121.096295 22.049031 22.049753 15.957668 15.958998 15.959392 15.959523 15.958739 15.957198 18.391392 17.451766 17.458904 17.473487 1.730538 1.769695 1.623350 1.604436 1.769270 1.686188 1.554102 1.333023 1.332650 1.034828 1.195193 1.078049 1.180465 1.265860 1.176253 1.276649 1.274713 1.165932 1.221430 1.232535 1.175505 1.319281 1.430718 1.089741 1.788578 1.837586 1.628767 1.643025 1.722585 1.817559 1.143209 1.106472 1.232354 1.023441 1.191388 1.291300 1.389150 1.050647 1.110711 1.094292 1.128387 1.217911 1.234011 1.029110 1.195472 1.296308 1.228807 1.600786 1.537050 1.460200 1.667156 1.431861 1.381259 1.303060 1.174560 1.244903 1.350033 1.320441 1.584391 1.913436 1.797609 1.667074 1.966552 2.220684 2.368468 1.477775 2.341377 2.336347 2.734846 2.603511 2.215292 2.389065 2.598227 2.277785 2.233083 2.363778 2.344574 2.453710 2.567017 2.459004 2.706161 2.780345 2.967753 2.733578 3.039535 2.933096 2.988470 3.034857 2.816303 2.741878 2.732979 2.525844 2.561784 2.563370 2.630820 2.578721 2.589544 2.707905 2.538357 2.661145 2.715008 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0.02078 0.06090 0.07280 0.05859 -0.06837 0.10258 -0.02237 0.14610 0.00426 -0.01113 0.19816 0.08044 -0.07161 0.24269 -0.14998 -0.18520 -0.62196 -0.56434 0.72742 0.84190 0.80518 -0.17751 0.40691 -0.55556 -0.81400 0.09062 0.16274 -0.17433 0.14080 0.13836 0.22734 -0.19185 -0.16548 0.03891 -0.12344 0.22432 0.14217 -0.03556 0.13949 0.05826 -0.01432 0.14875 0.06717 0.03805 0.04832 0.02609 -0.18533 0.25051 -0.24831 0.00949 0.01812 0.00684 -0.00270 0.01183 0.00044 -0.00157 -0.00151 -0.04971 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|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 0.74103 1.22739 0.97699 1.00976 1.07107 0.88362 1.79642 1.80464 1.79506 0.21193 0.21060 0.21136 0.66578 0.77239 0.65973 0.61669 0.80954 0.56530 1.15935 0.83102 0.83263 0.76136 0.89235 1.00326 1.14858 0.07971 0.23866 0.33759 1.15935 0.83106 0.83435 0.74333 0.89124 1.00495 1.14700 0.07644 0.25088 0.35553 1.17429 0.81419 0.72526 0.61687 0.85430 0.88085 0.92616 0.07465 0.15189 0.18481 1.17435 0.81428 0.73137 0.61758 0.81454 0.86958 0.93811 0.03500 0.12219 0.23915 1.17436 0.81428 0.73175 0.61455 0.81947 0.86459 0.93572 0.02937 0.12041 0.24224 1.17436 0.81428 0.73383 0.59285 0.80148 0.87749 0.94271 0.00574 0.12259 0.22249 1.17437 0.81418 0.71733 0.79652 0.78616 0.88414 0.95580 0.10582 0.17193 0.29973 1.17429 0.81443 0.73337 0.67899 0.82865 0.90723 0.93772 0.11868 0.19639 0.23571 0.51040 0.24498 0.51307 0.31808 0.51290 0.31265 0.51558 0.27293 0.51531 0.27851 0.51225 0.31707 0.50666 0.25307 0.51173 0.30616 0.51327 0.25707 0.50653 0.24409 0.50803 0.20810 0.51085 0.24328 0.51297 0.26081 0.51070 0.30131 0.51296 0.26534 0.49466 0.41530 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 N N C C C C C C H H H H H H H H H H H H H H H H -0.029323 -0.284506 -0.294132 -0.403266 -0.356146 -0.346744 -0.287817 -0.705976 -0.625455 0.244618 0.168848 0.174449 0.211492 0.206174 0.170679 0.240277 0.182109 0.229660 0.249373 0.283868 0.245873 0.226217 0.187984 0.221709 0.090037 0.00000 7.92478361e-01 2.40952881e-01 -1.11203534e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0143 0.6124 -2.8265 3.5244 -77.2422 -66.0106 -63.5289 1.4397 3.0704 2.4216 -8.3150 2.9166 5.3984 1.4397 3.0704 2.4216 230.4728 -14.5148 3.5363 36.0951 3.7837 -43.4431 30.1704 -4.5708 -2.6806 13.4890 -5753.9943 -204.2223 -122.1241 -35.6881 149.6640 22.7594 2.6366 19.4327 0.4260 -915.6334 -868.7535 -47.8109 -8.3013 6.1190 12.1333 0 -745.202854 6.641E-9 3.105E-5 -6.1819687,2.1684197,4.0135489,1.0703514,2.2827478,1.8004175 C01 [X(C6H16N2S1)] 0.7924784 0.2409529 -1.1120353 @ -0.000009052 -0.000008612 0.000034399 -0.000058649 -0.000061898 0.000015319 0.000087469 -0.000073399 0.000039471 0.000013788 -0.000057606 0.000008183 0.000078161 0.000053501 -0.000011085 -0.000116679 0.000081538 -0.000026640 -0.000030940 0.000018562 -0.000009446 0.000052547 -0.000009165 -0.000026028 0.000038105 0.000011620 -0.000034400 -0.000010029 0.000024228 -0.000002830 0.000001724 0.000005939 0.000012685 -0.000004040 -0.000015900 0.000007656 -0.000020642 0.000007186 -0.000004732 0.000021488 -0.000002687 0.000005282 0.000012694 -0.000011999 0.000009073 0.000006120 0.000007772 -0.000019273 -0.000001747 -0.000013354 0.000009251 0.000008173 0.000019110 -0.000005376 -0.000016621 -0.000000165 -0.000015698 -0.000006858 0.000016969 0.000017333 -0.000006955 0.000000901 0.000007494 -0.000019162 0.000013269 0.000001330 -0.000005681 -0.000005717 0.000007409 -0.000015111 -0.000005712 0.000015910 0.000001898 0.000005620 -0.000035285 132.14260000000002 AuxInfo=1/0/N:9,4,6,5,7,8,3,2,1/rA:25SNNCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s2s4;s3s4;s2;s1s7;s3;s4;s4;s5;s5;s6;s6;s2;s7;s7;s3;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000146673 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C6H16N2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 132.14260000000002 0 1 AuxInfo=1/0/N:9,4,6,5,7,8,3,2,1/rA:25SNNCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s2s4;s3s4;s2;s1s7;s3;s4;s4;s5;s5;s6;s6;s2;s7;s7;s3;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12572.inp" -scrdir="/scratch/" chk=000146673-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 000146673 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 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 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 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000130 0.000045 0.077497 0.029293 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.779126e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 499.9748186041 130 292 130 41 41 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 0 132.14260000000002 AuxInfo=1/0/N:9,4,6,5,7,8,3,2,1/rA:25SNNCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s2s4;s3s4;s2;s1s7;s3;s4;s4;s5;s5;s6;s6;s2;s7;s7;s3;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.186792 0.000000 9.129081 4.973473 0.000000 6.651814 2.487378 2.486151 0.000000 5.353921 1.480054 3.864510 1.540805 0.000000 7.913085 3.866835 1.476465 1.541004 2.565246 0.000000 2.865065 1.477113 6.303754 3.843825 2.498177 5.061451 0.000000 1.896255 2.468153 7.421914 4.940281 3.823234 6.315932 1.537471 0.000000 10.387691 6.294723 1.474032 3.834569 5.047843 2.484176 7.540650 8.751193 0.000000 6.754975 2.726089 2.721604 1.104480 2.175003 2.173421 4.116228 4.982817 4.103270 0.000000 6.846742 2.719530 2.720002 1.112715 2.176352 2.175767 4.119264 5.073463 4.116996 1.780898 0.000000 5.589845 2.173861 4.143912 2.185178 1.120684 2.771521 2.803118 4.259845 5.162560 3.098896 2.555592 0.000000 5.407768 2.103296 4.180440 2.176313 1.108273 2.824071 2.732630 4.066299 5.209197 2.506382 3.092220 1.787003 0.000000 8.000942 4.182652 2.100703 2.176465 2.821714 1.108924 5.225768 6.513293 2.711799 2.506422 3.092122 3.124231 2.627327 0.000000 8.026535 4.147585 2.172648 2.187376 2.773453 1.122368 5.176479 6.545845 2.791943 3.099880 2.556650 2.506139 3.129462 1.786640 0.000000 4.504066 1.030221 5.040082 2.659583 2.087764 4.112197 2.090962 2.717939 6.422801 2.958840 2.450098 2.561118 2.975181 4.659341 4.339335 0.000000 3.021723 2.180997 6.656883 4.285825 2.885173 5.360185 1.120499 2.184814 7.820683 4.791974 4.432544 2.739696 3.247326 5.606656 5.238973 2.516861 0.000000 3.033438 2.105277 6.460335 4.107978 2.674197 5.138723 1.106011 2.164781 7.593671 4.307288 4.638873 3.024124 2.439627 5.066089 5.288205 2.982774 1.784669 0.000000 9.227955 5.045925 1.028880 2.663734 4.115357 2.084759 6.434104 7.462697 2.091402 2.961169 2.456636 4.339754 4.661754 2.973195 2.557715 4.900385 6.732260 6.758113 0.000000 2.427212 2.734246 7.430015 5.013965 4.064940 6.414735 2.179680 1.101346 8.777251 4.814643 5.250723 4.736730 4.155136 6.518832 6.819698 3.093126 3.100761 2.486152 7.525651 0.000000 2.476693 2.745159 7.549727 5.109652 4.186369 6.560045 2.199536 1.104167 8.933552 5.185485 5.001357 4.562228 4.673394 6.926199 6.763459 2.562444 2.581228 3.098180 7.438838 1.789938 0.000000 10.506279 6.539286 2.117468 4.171697 5.239070 2.778270 7.705735 8.939292 1.106155 4.310418 4.699911 5.428779 5.164233 2.541010 3.194719 6.826838 8.053489 7.601731 2.985194 8.890025 9.246532 0.000000 10.613560 6.598818 2.188962 4.241131 5.275520 2.801539 7.751331 9.054633 1.118855 4.750220 4.441465 5.148482 5.486556 3.102198 2.643591 6.702449 7.875624 7.820412 2.598326 9.206457 9.223786 1.792452 0.000000 11.242834 7.092803 2.119403 4.605496 5.946891 3.426078 8.411086 9.539870 1.104505 4.740341 4.736922 6.118243 6.167162 3.719470 3.789294 7.128624 8.725610 8.522141 2.387986 9.519892 9.650699 1.782261 1.800048 0.000000 1.386703 4.362448 9.208886 6.764270 5.417982 7.955015 3.012306 2.464940 10.427573 7.076536 6.833349 5.385304 5.632790 8.152727 7.883634 4.524587 2.645895 3.391920 9.235397 3.374194 2.707355 10.637484 10.517039 11.305085 0.000000 C6H16N2S 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 0 132.14260000000002 AuxInfo=1/0/N:9,4,6,5,7,8,3,2,1/rA:25SNNCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s2s4;s3s4;s2;s1s7;s3;s4;s4;s5;s5;s6;s6;s2;s7;s7;s3;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 9.7850774 0.2640723 0.2607494 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= 4095 NPrTT= 19542 LenC2= 3645 LenP2D= 12065. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 4.71D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 123 123 123 123 123 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -745.006201846758 -745.054079043064 -0.047877196306 -745.194634837742 -0.140555794678 -745.197718375935 -0.003083538193 -745.202810636801 -0.005092260866 -745.202837360398 -0.000026723597 -745.202848258925 -0.000010898527 -745.202846607532 0.000001651393 -745.202846643795 -0.000000036263 -745.202846669532 -0.000000025737 -745.202846694939 -0.000000025407 -745.202846695742 -0.000000000802 -745.202846695752 -0.000000000010 -745.202846695765 -0.000000000013 -745.202846696 14 7.422810754935e+02 -2.752692051639e+03 7.652333108456e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37451930. IVT= 71080 IEndB= 71080 NGot= 939524096 MDV= 903196147 LenX= 903196147 LenY= 903178806 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= 8515 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= 939523712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37388198. 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= 8515 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= 4.68D-15 1.28D-09 XBig12= 1.07D+02 3.72D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 4.68D-15 1.28D-09 XBig12= 8.82D+00 7.20D-01. 75 vectors produced by pass 2 Test12= 4.68D-15 1.28D-09 XBig12= 3.22D-02 1.97D-02. 75 vectors produced by pass 3 Test12= 4.68D-15 1.28D-09 XBig12= 3.85D-06 2.67D-04. 30 vectors produced by pass 4 Test12= 4.68D-15 1.28D-09 XBig12= 1.18D-10 9.67D-07. 3 vectors produced by pass 5 Test12= 4.68D-15 1.28D-09 XBig12= 2.99D-15 7.53D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 333 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 135.511 5.345 80.514 -0.576 -1.352 78.530 167.599 14.059 133.369 -0.212 -3.099 135.592 (Enter /mnt/data/applications/G09/g09/l716.exe) PT587S 2017-07-20T16:21:20.000+02:00 -88.07517 -13.98265 -13.97644 -9.92646 -9.92600 -9.92074 -9.91706 -9.90846 -9.89217 -7.67700 -5.70031 -5.69570 -5.68538 -0.82566 -0.81425 -0.72205 -0.68965 -0.63306 -0.59899 -0.56001 -0.54659 -0.52939 -0.44461 -0.43202 -0.41855 -0.40542 -0.39508 -0.38321 -0.37891 -0.36069 -0.34092 -0.32997 -0.32266 -0.31683 -0.30680 -0.30381 -0.28794 -0.28004 -0.19923 -0.17238 -0.16113 0.00449 0.02156 0.06294 0.07138 0.09346 0.09754 0.11068 0.11526 0.12495 0.13179 0.14343 0.15358 0.16542 0.17122 0.17374 0.17823 0.18400 0.19545 0.19646 0.21178 0.22019 0.22646 0.23492 0.24586 0.25058 0.26392 0.27699 0.28248 0.29467 0.30969 0.33013 0.34231 0.34763 0.36001 0.36613 0.38433 0.41789 0.43976 0.44509 0.46700 0.48676 0.49618 0.52638 0.56064 0.57744 0.57872 0.63019 0.69559 0.71271 0.74822 0.75941 0.81126 0.85159 0.86988 0.88272 0.90557 0.93429 0.96783 0.98298 0.99044 1.01166 1.01394 1.02030 1.04711 1.07124 1.09536 1.10382 1.11397 1.14944 1.15910 1.18518 1.20118 1.22415 1.32125 1.48103 1.56348 5.11994 5.15227 5.15508 7.33163 22.48763 22.53328 22.56233 22.60381 22.62267 22.66263 31.49551 31.51645 191.55631 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 N N C C C C C C H H H H H H H H H H H H H H H H -0.029314 -0.284514 -0.294105 -0.403249 -0.356134 -0.346740 -0.287831 -0.705991 -0.625472 0.244611 0.168842 0.174443 0.211488 0.206164 0.170677 0.240267 0.182120 0.229670 0.249357 0.283872 0.245877 0.226217 0.187990 0.221713 0.090041 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 S N N C C C C C C 0.060727 -0.044247 -0.044748 0.010204 0.029797 0.030102 0.123959 -0.176242 0.010448 0.00000 7.99589746e-01 -1.60597185e-01 1.12137952e+00 1.35510566e+02 5.34505682e+00 8.05144576e+01 -5.75549813e-01 -1.35240337e+00 7.85299074e+01 -6.8647 -0.0033 -0.0004 0.0025 3.9861 14.3403 29.5685 53.6039 57.8987 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 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