Gaussian 09 GINC-KIMIK2020 CBGUSER 000249325 EM64L-G09RevD.01 3-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 252.22659999999985 0 1 AuxInfo=1/0/N:16,15,13,14,11,12,10,9,8,7,5,6,3,4,2,1/E:(3,4)(5,6)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1,14.1/rA:28SSO1O1O1O1NNC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;s1;s2;s9;s9;s10s11;s10s12;s7;s15;s11;s12;s7;s13;s14;s15;s15;s16;s16;s16;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17903.inp" -scrdir="/scratch/" chk=000249325.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000249325 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 32 32 16 16 16 16 14 14 12 12 12 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 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 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 (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 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 15 16 16 16 3 4 7 9 5 6 8 10 15 19 27 28 11 12 13 14 13 17 14 18 20 21 16 22 23 24 25 26 1.4477 1.4476 1.7203 1.746 1.4455 1.4456 1.7183 1.7404 1.4857 1.0307 1.018 1.018 1.3961 1.3953 1.3965 1.3958 1.4004 1.0965 1.4015 1.0955 1.0959 1.096 1.5268 1.1154 1.1141 1.1041 1.0948 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 7 5 5 5 6 6 8 1 1 15 2 2 27 1 1 11 2 2 13 9 9 13 9 9 14 10 10 11 10 10 12 7 7 7 16 16 22 15 15 15 24 24 25 1 1 1 1 1 1 2 2 2 2 2 2 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 4 7 9 7 9 9 6 8 10 8 10 10 15 19 19 27 28 28 11 12 12 13 14 14 13 17 17 14 18 18 11 20 20 12 21 21 16 22 23 22 23 23 24 25 26 25 26 26 120.7565 109.7624 108.1666 104.8458 109.3656 102.4034 121.6209 106.1009 109.1946 106.0458 109.1942 103.0232 118.2815 115.6711 111.6013 118.3055 118.2885 109.0508 119.5532 119.7319 120.7134 119.6505 119.6789 120.6697 119.6639 120.4201 119.9093 119.6292 120.5899 119.7768 119.6452 120.4992 119.8502 119.6657 120.5313 119.7981 113.7983 107.4257 108.7905 110.2157 110.0175 106.2892 111.315 112.5618 111.2601 107.3406 106.7304 107.3374 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 9 9 3 3 4 4 7 7 5 5 6 6 10 10 5 5 6 6 8 8 1 1 1 19 19 19 1 1 12 12 1 1 11 11 2 2 14 14 2 2 13 13 9 9 17 17 9 9 18 18 7 7 7 22 22 22 23 23 23 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 15 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 10 10 15 15 15 15 15 15 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 15 19 15 19 15 19 11 12 11 12 11 12 27 28 27 28 27 28 13 14 13 14 13 14 16 22 23 16 22 23 13 17 13 17 14 18 14 18 11 20 11 20 12 21 12 21 10 20 10 20 10 21 10 21 24 25 26 24 25 26 24 25 26 -15.7339 120.5217 -146.8353 -10.5797 98.9888 -124.7556 16.8051 -162.76 150.1061 -29.459 -99.0775 81.3574 -2.6996 132.6058 -133.3047 2.0007 112.0087 -112.6859 -157.5296 22.1236 -22.3735 157.2797 90.0173 -90.3295 71.3533 -166.353 -51.6874 -66.559 55.7347 170.4004 179.5201 -1.4198 -0.9192 178.141 -179.493 1.2453 0.9471 -178.3146 -179.4118 1.4379 0.9385 -178.2118 179.4399 -1.3699 -0.9105 178.2798 -0.024 179.1318 -179.0891 0.0668 -0.032 -179.2282 179.2358 0.0396 -64.1577 56.4106 176.9356 175.0995 -64.3322 56.1928 58.2098 178.7781 -60.6969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 149 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 40840 LenC2= 7140 LenP2D= 22539. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.41D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00093 0.00262 0.00354 0.00644 0.00799 0.01092 0.01747 0.01786 0.01914 0.02101 0.02105 0.02119 0.02142 0.02155 0.02223 0.02311 0.03077 0.04463 0.05172 0.05523 0.05661 0.08008 0.09977 0.10338 0.10715 0.10789 0.11371 0.11643 0.12236 0.12601 0.12975 0.13577 0.14783 0.15583 0.15837 0.16003 0.16033 0.16072 0.16201 0.16269 0.16719 0.17938 0.18219 0.18695 0.22019 0.22322 0.23060 0.23328 0.24501 0.24986 0.26233 0.26994 0.28290 0.30407 0.30989 0.32177 0.32647 0.33391 0.34082 0.34127 0.34145 0.34190 0.34262 0.34403 0.39472 0.41861 0.42161 0.43613 0.44647 0.44688 0.46045 0.46304 0.46543 0.48272 0.51769 0.94698 0.97085 0.97889 RFO step: Lambda=-4.57186769D-08. 1 2 3 0.00108057 0.00000107 0.00000000 0.00000107 0.00000003 0.00000003 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 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 3.07888 3.08560 3.57629 3.57348 3.07562 3.07532 3.47045 3.57080 2.82338 1.96775 1.95275 1.95287 2.65390 2.65258 2.65422 2.65189 2.66971 2.06751 2.67182 2.06861 2.06806 2.06808 2.91159 2.09323 2.08790 2.08713 2.09029 2.08842 2.14205 1.85184 1.87854 1.92540 1.86511 1.76416 2.16524 1.86769 1.87369 1.85708 1.87504 1.79078 1.95599 1.80036 1.95582 1.89303 1.88892 1.98029 2.06101 2.05066 2.17073 2.05416 2.05573 2.17273 2.05619 2.10655 2.12021 2.05682 2.10068 2.12529 2.05510 2.10477 2.12301 2.05429 2.10539 2.12314 2.01934 1.82627 1.86755 1.94291 1.92916 1.86990 1.93435 1.94608 1.92475 1.89147 1.88221 1.88296 0.50156 2.60864 -1.85448 0.25260 2.45978 -1.71633 0.50202 -2.59898 2.83317 -0.26783 -1.43576 1.74642 0.05537 2.21076 -2.29164 -0.13624 2.02467 -2.10312 -2.74370 0.36320 -0.37896 2.72794 1.57461 -1.60167 1.30654 -2.83216 -0.85166 -0.70792 1.43657 -2.86612 -3.12298 -0.00490 -0.02501 3.09307 3.12282 0.01090 0.02461 -3.08731 3.12933 0.01405 0.02498 -3.09030 -3.12970 -0.01670 -0.02537 3.08762 0.00024 3.11523 -3.11764 -0.00265 0.00054 -3.11215 3.11202 -0.00067 -1.11032 0.99841 3.08989 3.09126 -1.08320 1.00828 1.01530 3.12402 -1.06768 -0.00009 0.00000 -0.00004 0.00003 0.00001 0.00002 0.00003 0.00001 0.00006 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00003 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00019 0.00005 0.00000 0.00002 0.00035 -0.00004 0.00003 -0.00001 0.00008 0.00008 0.00000 0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00004 -0.00010 0.00000 -0.00005 0.00013 0.00001 -0.00013 0.00008 0.00011 -0.00009 0.00003 -0.00009 0.00014 -0.00010 -0.00028 -0.00017 -0.00027 0.00000 -0.00001 0.00001 -0.00005 0.00005 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00004 0.00004 0.00000 -0.00004 0.00004 0.00000 0.00003 -0.00003 0.00004 -0.00007 -0.00004 0.00002 0.00004 0.00000 -0.00001 0.00001 -0.00001 -0.00005 0.00008 -0.00002 -0.00017 -0.00024 -0.00020 -0.00028 -0.00021 -0.00029 -0.00001 0.00010 -0.00012 0.00000 -0.00007 0.00004 0.00100 0.00039 0.00100 0.00039 0.00105 0.00044 0.00060 0.00058 0.00060 0.00058 0.00070 0.00068 -0.00063 -0.00063 -0.00068 -0.00069 -0.00069 -0.00073 0.00014 0.00016 0.00002 0.00004 -0.00024 -0.00016 -0.00011 -0.00003 -0.00003 -0.00004 -0.00001 -0.00002 -0.00006 0.00008 -0.00008 0.00005 0.00004 0.00005 0.00002 0.00003 0.00014 0.00000 0.00006 -0.00008 -0.00063 -0.00069 -0.00072 -0.00058 -0.00064 -0.00067 -0.00062 -0.00068 -0.00072 -0.00008 0.00000 -0.00036 0.00005 -0.00001 0.00002 0.00016 -0.00005 0.00008 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00005 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00003 0.00004 0.00010 0.00003 -0.00005 0.00001 -0.00018 0.00007 0.00022 -0.00004 -0.00010 0.00015 0.00028 0.00019 -0.00016 0.00001 -0.00004 0.00001 0.00002 -0.00003 0.00000 0.00004 -0.00003 0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00003 0.00002 0.00002 0.00001 -0.00004 -0.00001 0.00005 -0.00002 0.00000 -0.00002 0.00000 0.00003 0.00004 -0.00008 -0.00002 0.00001 0.00002 -0.00008 0.00039 -0.00001 0.00046 -0.00006 0.00041 0.00035 0.00031 0.00029 0.00025 0.00039 0.00035 0.00142 0.00128 0.00138 0.00124 0.00139 0.00125 0.00069 0.00078 0.00073 0.00082 0.00091 0.00100 0.00008 0.00011 0.00013 -0.00049 -0.00045 -0.00044 0.00003 -0.00008 0.00008 -0.00004 0.00023 -0.00004 0.00019 -0.00009 0.00010 0.00000 0.00000 -0.00009 0.00017 -0.00009 0.00027 0.00000 -0.00017 -0.00008 -0.00005 0.00004 -0.00035 -0.00008 -0.00007 0.00020 0.00020 0.00022 0.00022 0.00013 0.00015 0.00015 0.00015 0.00017 0.00017 -0.00009 0.00002 -0.00055 0.00009 0.00000 0.00004 0.00051 -0.00009 0.00011 -0.00004 0.00009 0.00008 0.00001 0.00002 0.00003 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00009 0.00001 -0.00006 0.00010 -0.00002 0.00009 0.00002 -0.00031 0.00015 0.00032 -0.00013 -0.00007 0.00006 0.00042 0.00009 -0.00045 -0.00016 -0.00031 0.00001 0.00001 -0.00002 -0.00005 0.00009 -0.00003 0.00000 -0.00002 0.00001 0.00001 -0.00004 0.00003 0.00002 -0.00007 0.00005 0.00002 0.00005 -0.00006 0.00003 -0.00001 -0.00006 0.00002 0.00001 0.00000 0.00002 0.00005 -0.00009 -0.00007 0.00009 0.00000 -0.00025 0.00015 -0.00021 0.00019 -0.00027 0.00013 0.00034 0.00041 0.00017 0.00024 0.00032 0.00039 0.00241 0.00167 0.00238 0.00163 0.00243 0.00169 0.00129 0.00136 0.00133 0.00140 0.00161 0.00168 -0.00055 -0.00052 -0.00055 -0.00118 -0.00114 -0.00117 0.00018 0.00008 0.00010 0.00000 0.00000 -0.00020 0.00008 -0.00012 0.00007 -0.00003 -0.00001 -0.00011 0.00011 -0.00002 0.00019 0.00006 -0.00013 -0.00003 -0.00003 0.00007 -0.00021 -0.00008 -0.00001 0.00012 -0.00043 -0.00047 -0.00050 -0.00045 -0.00049 -0.00052 -0.00048 -0.00052 -0.00055 3.07879 3.08562 3.57574 3.57357 3.07562 3.07536 3.47096 3.57071 2.82349 1.96771 1.95284 1.95295 2.65391 2.65260 2.65425 2.65191 2.66970 2.06751 2.67181 2.06862 2.06806 2.06807 2.91158 2.09323 2.08788 2.08712 2.09029 2.08843 2.14196 1.85185 1.87849 1.92550 1.86509 1.76425 2.16526 1.86738 1.87383 1.85740 1.87491 1.79072 1.95605 1.80078 1.95592 1.89258 1.88876 1.97998 2.06102 2.05067 2.17071 2.05411 2.05581 2.17270 2.05619 2.10653 2.12022 2.05683 2.10064 2.12532 2.05512 2.10470 2.12306 2.05431 2.10543 2.12308 2.01937 1.82626 1.86750 1.94293 1.92917 1.86990 1.93437 1.94613 1.92466 1.89140 1.88230 1.88296 0.50131 2.60879 -1.85469 0.25279 2.45950 -1.71621 0.50236 -2.59857 2.83334 -0.26759 -1.43544 1.74681 0.05778 2.21243 -2.28926 -0.13461 2.02710 -2.10144 -2.74241 0.36456 -0.37763 2.72934 1.57623 -1.59999 1.30598 -2.83268 -0.85221 -0.70910 1.43543 -2.86729 -3.12280 -0.00482 -0.02491 3.09307 3.12282 0.01069 0.02469 -3.08743 3.12940 0.01402 0.02497 -3.09041 -3.12958 -0.01671 -0.02519 3.08768 0.00011 3.11520 -3.11767 -0.00259 0.00033 -3.11223 3.11201 -0.00055 -1.11075 0.99794 3.08939 3.09080 -1.08370 1.00775 1.01482 3.12350 -1.06823 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000013 0.004786 0.001081 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.220484e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 2 2 2 2 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 15 16 16 16 3 4 7 9 5 6 8 10 15 19 27 28 11 12 13 14 13 17 14 18 20 21 16 22 23 24 25 26 1.6293 1.6328 1.8925 1.891 1.6275 1.6274 1.8365 1.8896 1.4941 1.0413 1.0334 1.0334 1.4044 1.4037 1.4046 1.4033 1.4127 1.0941 1.4139 1.0947 1.0944 1.0944 1.5407 1.1077 1.1049 1.1045 1.1061 1.1051 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 3 4 4 7 5 5 5 6 6 8 1 1 15 2 2 27 1 1 11 2 2 13 9 9 13 9 9 14 10 10 11 10 10 12 7 7 7 16 16 22 15 15 15 24 24 25 1 1 1 1 1 1 2 2 2 2 2 2 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 4 7 9 7 9 9 6 8 10 8 10 10 15 19 19 27 28 28 11 12 12 13 14 14 13 17 17 14 18 18 11 20 20 12 21 21 16 22 23 22 23 23 24 25 26 25 26 26 122.7307 106.1029 107.6327 110.3173 106.8629 101.079 124.0592 107.0107 107.3543 106.4027 107.4317 102.6044 112.0698 103.153 112.0604 108.4625 108.2271 113.4621 118.0872 117.4944 124.3737 117.6946 117.7844 124.4882 117.8107 120.6962 121.4789 117.8471 120.3601 121.7702 117.7486 120.5943 121.6394 117.7022 120.6298 121.6471 115.6997 104.6378 107.003 111.3206 110.5325 107.1376 110.8302 111.502 110.2798 108.3731 107.8425 107.8856 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 9 9 3 3 4 4 7 7 5 5 6 6 10 10 5 5 6 6 8 8 1 1 1 19 19 19 1 1 12 12 1 1 11 11 2 2 14 14 2 2 13 13 9 9 17 17 9 9 18 18 7 7 7 22 22 22 23 23 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 10 10 15 15 15 15 15 15 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 15 19 15 19 15 19 11 12 11 12 11 12 27 28 27 28 27 28 13 14 13 14 13 14 16 22 23 16 22 23 13 17 13 17 14 18 14 18 11 20 11 20 12 21 12 21 10 20 10 20 10 21 10 21 24 25 26 24 25 26 24 25 28.7372 149.4639 -106.2537 14.473 140.9347 -98.3386 28.7636 -148.9108 162.3289 -15.3455 -82.263 100.0626 3.1723 126.6674 -131.301 -7.806 116.0048 -120.5002 -157.2026 20.8096 -21.7128 156.2994 90.2188 -91.7691 74.8591 -162.2709 -48.7965 -40.5608 82.3092 -164.2163 -178.9335 -0.2807 -1.433 177.2197 178.9244 0.6243 1.4103 -176.8898 179.2976 0.8052 1.4313 -177.0611 -179.3183 -0.9567 -1.4538 176.9078 0.0139 178.4896 -178.6277 -0.152 0.0308 -178.3132 178.3055 -0.0385 -63.6164 57.2047 177.0377 177.1159 -62.063 57.77 58.1721 178.9932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 252.22659999999985 AuxInfo=1/0/N:16,15,13,14,11,12,10,9,8,7,5,6,3,4,2,1/E:(3,4)(5,6)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1,14.1/rA:28SSO1O1O1O1NNC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;s1;s2;s9;s9;s10s11;s10s12;s7;s15;s11;s12;s7;s13;s14;s15;s15;s16;s16;s16;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.268351 0.000000 1.447708 6.860340 0.000000 1.447592 6.891380 2.516906 0.000000 6.885039 1.445505 7.650124 7.237696 0.000000 6.883716 1.445611 7.201211 7.638243 2.523976 0.000000 1.720276 6.835614 2.596026 2.516142 7.499056 7.585574 0.000000 6.850033 1.718316 7.507211 7.599545 2.533727 2.532902 7.003354 0.000000 1.745954 4.522472 2.592364 2.611522 5.183357 5.183201 2.701477 5.179406 0.000000 4.528055 1.740381 5.166292 5.194755 2.602431 2.602507 5.171317 2.707275 2.782132 0.000000 2.720644 4.019241 2.914985 3.835419 4.996059 4.339938 3.578301 4.693998 1.396082 2.417896 0.000000 2.722383 4.020141 3.858942 2.994321 4.340510 4.996082 3.400085 4.697443 1.395254 2.418444 2.426011 0.000000 4.023483 2.717343 4.306828 4.986152 3.853103 2.953023 4.753238 3.495800 2.417747 1.396521 1.400437 2.801914 0.000000 4.025282 2.717122 4.995033 4.373023 2.952316 3.852023 4.620956 3.498818 2.417533 1.395791 2.801310 1.401509 2.426330 0.000000 2.754740 7.460030 2.937039 3.814110 8.326343 8.043314 1.485707 7.443582 3.626617 5.873915 4.035949 4.556534 5.199718 5.613758 0.000000 3.376571 8.755709 3.063252 4.245610 9.635675 9.230239 2.523678 8.857990 4.663625 7.122561 5.032593 5.717679 6.317897 6.876662 1.526763 0.000000 2.870419 4.884059 2.514164 4.151758 5.963379 4.963853 3.717161 5.496209 2.168303 3.412052 1.096492 3.420023 2.166767 3.897631 3.837533 4.595329 0.000000 2.876424 4.882579 4.212866 2.648955 4.961670 5.961307 3.407322 5.497844 2.168544 3.410577 3.420417 1.095515 3.897289 2.165499 4.765769 5.854222 4.326726 0.000000 2.357489 7.550077 3.325715 2.589428 8.079955 8.405034 1.030656 7.687683 3.469478 5.907005 4.510201 3.899059 5.643446 5.168500 2.096908 2.821546 4.713701 3.614838 0.000000 4.886297 2.870675 4.920365 5.941768 4.190240 2.575763 5.588799 3.568682 3.410898 2.169082 2.165680 3.897699 1.095946 3.420531 5.817999 6.861204 2.492670 4.992963 6.534000 0.000000 4.888498 2.871204 5.968576 5.006595 2.575106 4.189669 5.386498 3.574234 3.410389 2.168841 3.897202 2.166159 3.420959 1.096036 6.467133 7.759754 4.993404 2.490237 5.790008 4.327646 0.000000 3.674672 7.806082 4.035659 4.602245 8.651225 8.476532 2.108085 7.554966 4.349552 6.323891 4.773834 5.069328 5.779162 6.025762 1.115414 2.179931 4.684389 5.208895 2.395588 6.388767 6.781990 0.000000 2.915467 6.830755 2.847872 4.229753 7.835783 7.270245 2.124809 6.800898 3.362313 5.315795 3.386500 4.438484 4.472383 5.313851 1.114082 2.176390 3.048517 4.896718 2.994981 4.947184 6.257230 1.783936 0.000000 3.084592 8.677235 2.361169 3.959528 9.564809 9.043295 2.841794 8.975856 4.470030 7.013543 4.755333 5.651681 6.108649 6.830319 2.185317 1.104125 4.188384 5.848537 3.269469 6.611046 7.768569 3.106685 2.520505 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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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74090 1.22758 0.97495 1.00620 1.15446 0.39301 1.80049 1.79909 1.79977 0.20817 0.20825 0.20753 0.75758 0.73809 0.74959 0.48424 0.35914 0.27007 0.74090 1.22759 0.97474 1.00653 1.15800 0.38452 1.80083 1.79807 1.80047 0.20796 0.20867 0.20722 0.76333 0.72493 0.75837 0.47154 0.39287 0.23708 1.13251 0.85906 0.95582 1.02488 1.21074 1.20562 1.00070 0.43343 0.44226 0.28505 1.13253 0.85905 0.95707 1.02034 1.22230 1.04597 1.14536 0.45046 0.32073 0.40469 1.13253 0.85904 0.95807 1.01700 1.19814 1.09231 1.12343 0.42910 0.35165 0.39281 1.13253 0.85904 0.95802 1.01711 1.22494 1.21229 0.97666 0.44836 0.45461 0.27106 1.15935 0.83099 0.82450 0.79036 1.17947 0.91579 0.96592 0.50124 0.16587 0.26544 1.15925 0.83120 0.82454 0.79964 1.18836 0.94316 0.98383 0.57306 0.24736 0.26812 1.17427 0.81385 0.75402 0.52536 0.86744 0.86076 0.93209 -0.09624 0.20242 0.01347 1.17426 0.81387 0.75418 0.53233 0.86422 0.86582 0.93441 -0.09989 0.18116 0.06284 1.17437 0.81401 0.75410 0.54831 0.93104 0.78621 0.90485 -0.01658 0.18947 0.13831 1.17437 0.81401 0.75566 0.54099 0.92142 0.79522 0.90348 -0.02354 0.18767 0.14532 1.17436 0.81401 0.75439 0.54372 0.92239 0.78897 0.91002 -0.04142 0.19131 0.14878 1.17437 0.81402 0.75463 0.54266 0.93088 0.79289 0.89754 -0.00463 0.18238 0.12524 1.17435 0.81433 0.73389 0.60731 0.90211 0.79484 0.92025 0.10008 0.08914 0.19784 1.17421 0.81439 0.72666 0.67268 0.86469 0.93739 0.92613 0.10868 0.22970 0.20509 0.50625 0.20467 0.50736 0.20790 0.48426 0.17113 0.50703 0.20624 0.50689 0.20632 0.50875 0.26129 0.51054 0.26179 0.50459 0.22068 0.51362 0.27517 0.51265 0.26920 0.48626 0.16209 0.48626 0.16199 0.6659 -5.8541 2.8749 6.5558 -121.9864 -109.7285 -108.5871 1.8702 -2.0290 -0.2497 -8.5524 3.7055 4.8469 1.8702 -2.0290 -0.2497 80.3818 0.1252 -2.4236 -2.2048 -114.7537 60.6161 18.8295 3.7612 -14.4893 -1.5464 -6411.3889 -818.5354 -555.8391 478.9394 -210.9983 237.1890 -41.8906 -142.3764 -21.6843 -1130.3686 -1177.6899 -229.1986 -100.4544 -46.3202 76.4388 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 0 252.22659999999985 AuxInfo=1/0/N:16,15,13,14,11,12,10,9,8,7,5,6,3,4,2,1/E:(3,4)(5,6)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1,14.1/rA:28SSO1O1O1O1NNC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;s1;s2;s9;s9;s10s11;s10s12;s7;s15;s11;s12;s7;s13;s14;s15;s15;s16;s16;s16;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.502130 0.000000 1.629273 7.159730 0.000000 1.632830 7.137840 2.863126 0.000000 7.150607 1.627549 7.971493 7.442415 0.000000 7.154250 1.627389 7.472639 8.003070 2.874728 0.000000 1.892493 7.138228 2.818953 2.897163 7.946154 7.850526 0.000000 7.152006 1.836483 7.954793 7.867308 2.787550 2.776506 7.321769 0.000000 1.891003 4.611435 2.845515 2.834324 5.326011 5.325996 2.921098 5.332809 0.000000 4.612750 1.889586 5.334317 5.313115 2.837975 2.839249 5.327925 2.908217 2.721914 0.000000 2.837051 4.146389 3.138421 4.101483 5.218146 4.481936 3.587077 4.879261 1.404383 2.411711 0.000000 2.827907 4.147129 4.058214 3.052179 4.480368 5.216482 3.772719 4.892224 1.403683 2.411027 2.483661 0.000000 4.151899 2.830241 4.518503 5.225670 4.085301 3.090251 4.813821 3.665745 2.412356 1.404553 1.412747 2.857614 0.000000 4.146876 2.830545 5.200938 4.450678 3.086258 4.082983 4.955064 3.682508 2.413179 1.403319 2.858619 1.413868 2.484797 0.000000 2.817546 8.397215 3.001675 3.817584 9.309353 8.940466 1.494067 8.569833 4.157866 6.596718 4.571929 5.175419 5.875044 6.357433 0.000000 3.462262 9.619345 3.595184 3.903033 10.386682 10.232434 2.569566 9.883585 5.156198 7.767159 5.791564 6.028483 7.145362 7.340051 1.540749 0.000000 2.944506 5.022434 2.712418 4.437128 6.201665 5.094731 3.553173 5.691441 2.176704 3.419622 1.094081 3.463656 2.192512 3.951917 4.199880 5.462494 0.000000 2.923355 5.027165 4.346434 2.551714 5.096757 6.201290 3.872714 5.716216 2.172986 3.421211 3.461791 1.094663 3.951205 2.197063 5.282320 5.890010 4.345530 0.000000 2.358527 7.445052 3.588305 2.763445 8.089612 8.334785 1.041286 7.551419 3.351404 5.667713 4.267613 3.848049 5.390483 5.066001 2.117815 2.709692 4.423474 3.686964 0.000000 5.030970 2.932390 5.147104 6.218437 4.401180 2.622315 5.594345 3.691278 3.421302 2.176014 2.194434 3.951078 1.094368 3.463816 6.504144 7.846219 2.558135 5.044555 6.262090 0.000000 5.023015 2.934067 6.171294 5.053610 2.615462 4.397693 5.806201 3.722603 3.421895 2.175289 3.952041 2.195539 3.464229 1.094380 7.254456 8.154287 5.045212 2.564428 5.768928 4.347156 0.000000 3.739093 8.691673 3.981453 4.760387 9.686818 9.229349 2.072597 8.639278 4.793009 6.985119 5.066472 5.766390 6.250551 6.831658 1.107690 2.200438 4.682213 5.930704 2.547682 6.797629 7.714466 0.000000 2.853572 8.275867 2.450463 4.123413 9.288267 8.627838 2.101998 8.574991 4.107151 6.493712 4.248422 5.321110 5.583888 6.439276 1.104867 2.188328 3.645956 5.587472 2.981010 6.089577 7.421087 1.780159 0.000000 3.115756 9.559476 3.111779 3.323138 10.234214 10.158112 2.882110 10.020939 4.969840 7.674801 5.697299 5.814855 7.086113 7.182237 2.191801 1.104464 5.397412 5.607225 3.034176 7.828447 7.979594 3.117056 2.529174 0.000000 3.923431 9.914181 4.420142 4.043156 10.580990 10.675009 2.846052 10.070387 5.536580 8.085640 6.331685 6.199932 7.623270 7.515447 2.201541 1.106132 6.155724 5.912929 2.570699 8.398881 8.227005 2.578045 3.115322 1.792631 0.000000 4.417258 10.509624 4.247980 4.940707 11.354749 11.025416 3.505455 10.745776 6.091992 8.672715 6.581015 7.052443 7.942709 8.338900 2.185319 1.105145 6.110936 6.966795 3.737980 8.553861 9.189596 2.532037 2.540288 1.785825 1.787662 0.000000 7.735137 2.375384 8.669596 8.282806 2.702883 3.507055 7.895109 1.033351 5.937536 3.547159 5.671133 5.284913 4.516229 4.019768 9.210481 10.463558 6.554640 5.968976 8.005440 4.654811 3.777856 9.277201 9.305858 10.596475 10.560791 11.368612 0.000000 7.790105 2.372310 8.448305 8.640588 3.486827 2.687918 7.899770 1.033416 5.986215 3.580060 5.326208 5.719469 4.052404 4.556664 9.051659 10.434518 6.001745 6.609856 8.217756 3.794969 4.692080 9.058940 8.976404 10.611535 10.681456 11.235568 1.728034 0.000000 1.1492217 0.1634627 0.1591136 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= 192 192 192 192 192 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 40840 LenC2= 6953 LenP2D= 21697. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 7.99D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 190 190 190 190 190 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1516.17554277585 -1516.45514396921 -0.279601193358 -1516.71330013681 -0.258156167606 -1513.77525780470 2.938042332113 -1516.71308440300 -2.937826598296 -1516.98710815429 -0.274023751297 -1517.03833766497 -0.051229510677 -1517.04245434107 -0.004116676103 -1517.04442650310 -0.001972162024 -1517.04456549361 -0.000138990516 -1517.04457627880 -0.000010785188 -1517.04457713662 -0.000000857819 -1517.04440545867 0.000171677946 -1517.04440559181 -0.000000133139 -1517.04440556573 0.000000026082 -1517.04440574444 -0.000000178712 -1517.04440575971 -0.000000015269 -1517.04440575999 -0.000000000281 -1517.04440576009 -0.000000000099 -1517.04440576013 -0.000000000034 -1517.04440576012 0.000000000001 -1517.04440576 21 1.514548248700e+03 -6.441747379762e+03 1.977203780413e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 939524096 MDV= 737368041 LenX= 737368041 LenY= 737327600 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.61991616e-01 -2.30316080e+00 1.13108722e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.060446650 -0.081146714 0.061351747 0.063576094 -0.086215618 0.050333370 0.064528943 -0.029820026 -0.170766891 0.045349735 0.151972967 0.096311317 -0.072383615 0.132737537 0.109801385 -0.047830531 -0.018825450 -0.179498742 0.012940193 -0.042760342 0.023253986 -0.011348371 -0.040337977 0.020209323 -0.049485988 -0.004752300 -0.004382019 0.052275086 0.002406377 0.001613127 0.003506947 -0.006109893 -0.011189518 -0.000289680 0.006515604 0.011576977 -0.002475000 -0.006021121 -0.011089087 -0.001608585 0.006512162 0.012067748 -0.008836843 -0.007672871 -0.000340144 0.006523689 0.002472232 -0.010796550 0.000471817 0.001309091 0.001136166 0.000876343 -0.000152668 -0.000965189 -0.004705379 0.009930277 -0.002768248 -0.000826285 0.000849965 0.000817521 -0.000586008 -0.000245737 -0.001334101 -0.001934365 0.005417169 -0.002594417 0.002703692 0.001537001 0.003455711 -0.001748751 0.000017662 0.001427849 0.003494024 0.001484671 0.007034768 0.000801751 -0.007312760 -0.000963219 0.002891481 0.009849216 0.009162507 0.004566258 -0.001638454 -0.012865376 0.179498742 0.046042779 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1517.18018830671 -1517.18020474988 -0.000016443179 -1517.18020022714 0.000004522740 -1517.18020528837 -0.000005061228 -1517.18020543314 -0.000000144764 -1517.18020546981 -0.000000036669 -1517.18020548199 -0.000000012184 -1517.18020548273 -0.000000000737 -1517.18020548277 -0.000000000046 -1517.18020548281 -0.000000000041 -1517.18020548283 -0.000000000012 -1517.18020548 11 1.511782828408e+03 -6.286364238877e+03 1.902002105975e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 939524096 MDV= 737368041 LenX= 737368041 LenY= 737327600 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= 20100 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 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 -88.328238 -88.313831 -18.785707 -18.785597 -18.782212 -18.780635 -14.049694 -14.048339 -9.988163 -9.986548 -9.964148 -9.964015 -9.963665 -9.963183 -9.951002 -9.901772 -7.919009 -7.905104 -5.938636 -5.937611 -5.936040 -5.924958 -5.923290 -5.922216 -0.999883 -0.989451 -0.903968 -0.896320 -0.845849 -0.841414 -0.836094 -0.755890 -0.734588 -0.696480 -0.669132 -0.629951 -0.607721 -0.579675 -0.564933 -0.523698 -0.495789 -0.493858 -0.472609 -0.468010 -0.457447 -0.445250 -0.439685 -0.430960 -0.412590 -0.408321 -0.399980 -0.394652 -0.384226 -0.380571 -0.361305 -0.343014 -0.326403 -0.292812 -0.291141 -0.281207 -0.278490 -0.270740 -0.263476 -0.262490 -0.260255 -0.257665 -0.255386 -0.250088 -0.232186 -0.114419 -0.103468 -0.101535 -0.089345 -0.053624 -0.029471 -0.026462 -0.021554 -0.008380 -0.000993 0.041206 0.051386 0.059402 0.084165 0.093732 0.100781 0.109165 0.121311 0.124018 0.127425 0.150015 0.155152 0.159272 0.171878 0.177640 0.190544 0.200520 0.204366 0.237929 0.253214 0.259144 0.270809 0.275422 0.286659 0.292133 0.300465 0.306486 0.308218 0.314212 0.336735 0.349964 0.352346 0.356703 0.366368 0.375313 0.379803 0.387790 0.392886 0.404768 0.419780 0.422715 0.452234 0.471949 0.482663 0.512942 0.523894 0.527626 0.542487 0.556944 0.566745 0.568878 0.579191 0.599737 0.607965 0.609008 0.625143 0.669406 0.678243 0.684773 0.686396 0.715038 0.732897 0.760951 0.777305 0.784392 0.791795 0.798905 0.805840 0.812776 0.823401 0.845427 0.849953 0.876365 0.900981 0.917486 0.931717 0.942553 0.963417 0.986254 0.998935 1.009739 1.011083 1.019532 1.064007 1.072204 1.099498 1.106700 1.155913 1.189830 1.242106 1.303117 1.330178 1.375737 1.402331 1.418305 1.498260 1.550584 5.012624 5.035039 5.046391 5.074786 5.092693 5.151333 7.292597 7.399961 22.233200 22.479818 22.485277 22.525518 22.585047 22.609622 22.661938 22.731020 31.361948 31.411561 41.405566 41.418988 41.420370 41.429722 191.523758 191.649212 121.098355 121.098155 29.118807 29.118826 29.118912 29.118879 22.048085 22.047558 15.953415 15.953464 15.954195 15.955154 15.954521 15.954570 15.959250 15.957201 18.407700 18.406951 17.469883 17.476127 17.477479 17.468965 17.475398 17.476599 2.556693 2.558820 2.840170 2.843107 1.944647 1.637184 2.010244 1.858459 1.643818 1.882671 2.145629 2.619678 1.514186 1.539420 1.761902 1.442775 1.429455 1.725786 2.032953 1.557921 2.304614 1.319320 1.528232 1.195505 2.122529 2.083810 1.950832 1.691299 1.332812 1.126409 1.420617 1.145422 1.131249 1.282896 1.965664 1.426272 1.806930 2.124641 2.129839 2.275428 2.345292 2.260698 2.339721 1.994932 1.972482 1.941300 3.250294 3.246127 1.429665 2.924216 2.739213 2.874611 2.811659 2.745198 2.821471 1.276960 1.383237 1.837579 1.367002 1.044187 1.403980 1.421425 1.321663 1.335100 1.381208 1.457940 1.192051 1.417265 1.040666 0.901714 1.428852 1.346027 1.430814 1.322296 1.414243 1.422514 1.608507 1.318767 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10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S S O O O O N N C C C C C C C C H H H H H H H H H H H H 1.120908 1.136367 -0.550074 -0.558505 -0.554087 -0.554622 -0.598942 -0.818517 -0.047432 -0.083206 -0.224083 -0.214612 -0.206541 -0.209979 -0.334143 -0.659629 0.289088 0.284740 0.344613 0.286729 0.286798 0.229961 0.227676 0.274728 0.211213 0.218153 0.351646 0.351752 0.00000 -18.78063 -14.04969 -14.04834 -9.98816 -9.98655 -9.96415 -9.96401 -9.96366 -9.96318 -9.95100 -9.90177 -7.91901 -7.90510 -5.93864 -5.93761 -5.93604 -5.92496 -5.92329 -5.92222 -0.99988 -0.98945 -0.90397 -0.89632 -0.84585 -0.84141 -0.83609 -0.75589 -0.73459 -0.69648 -0.66913 -0.62995 -0.60772 -0.57967 -0.56493 -0.52370 -0.49579 -0.49386 -0.47261 -0.46801 -0.45745 -0.44525 -0.43968 -0.43096 -0.41259 -0.40832 -0.39998 -0.39465 -0.38423 -0.38057 -0.36130 -0.34301 -0.32640 -0.29281 -0.29114 -0.28121 -0.27849 -0.27074 -0.26348 -0.26249 -0.26026 -0.25767 -0.25539 -0.25009 -0.23219 -0.11442 -0.10347 -0.10153 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74106 1.22733 0.97827 1.00469 1.14539 0.60018 1.79763 1.79605 1.79661 0.20952 0.20943 0.20843 0.70264 0.68530 0.70183 0.53133 0.42708 0.32355 0.74105 1.22736 0.97784 1.00507 1.14811 0.57955 1.79824 1.79588 1.79648 0.20928 0.20909 0.20837 0.71264 0.68753 0.70149 0.52597 0.39033 0.33026 1.13287 0.85889 0.98027 1.02078 1.21068 1.20807 0.84013 0.49027 0.49108 0.29557 1.13287 0.85889 0.98089 1.01129 1.20831 0.97751 1.07135 0.48938 0.36146 0.43542 1.13288 0.85888 0.98110 1.01439 1.21772 0.93820 1.10317 0.49344 0.33990 0.45091 1.13288 0.85888 0.98105 1.01491 1.21244 1.18493 0.86181 0.49091 0.49089 0.30242 1.15984 0.83045 0.86948 0.85107 1.11158 0.87219 0.91511 0.41684 0.26076 0.17759 1.15964 0.83079 0.85613 0.86247 1.13353 0.91475 0.93359 0.51169 0.27982 0.23685 1.17448 0.81389 0.75527 0.56852 0.78804 0.87035 0.90219 -0.06529 0.11774 0.08288 1.17448 0.81389 0.75543 0.57411 0.78214 0.87379 0.90572 -0.06504 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0.289188 0.300273 0.306575 0.294554 0.295655 0.246130 0.267158 0.251085 0.209094 0.225807 0.339453 0.341684 0.00000 2.33352128e-01 -2.09095844e+00 1.41412987e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5931 -5.3147 3.5944 6.4434 -114.0120 -112.2021 -111.1091 0.7211 -4.3705 1.1694 -1.5709 0.2390 1.3319 0.7211 -4.3705 1.1694 100.0804 28.2202 19.6849 35.5565 -125.3781 83.1994 19.8346 10.8650 -10.0281 -3.7135 -6992.0195 -842.1225 -582.6150 647.7175 -352.0217 423.4449 -26.0646 -93.3141 -21.6983 -1324.3080 -1366.7974 -230.6204 -96.9695 -12.2971 130.8471 0 -1517.1802055 5.884E-9 2.063E-5 -1.167921,0.1776659,0.9902552,0.5361477,-3.2493556,0.8694256 C01 [X(C8H12N2O4S2)] 0.2333521 -2.0909584 1.4141299 @ 0.000054012 -0.000050284 -0.000056339 0.000003309 0.000008075 -0.000018606 -0.000020658 0.000015652 0.000085833 0.000002280 0.000002051 -0.000003763 -0.000001851 0.000003230 0.000022163 -0.000004230 0.000009545 -0.000025988 -0.000040979 0.000071940 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AuxInfo=1/0/N:16,15,13,14,11,12,10,9,8,7,5,6,3,4,2,1/E:(3,4)(5,6)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1,14.1/rA:28SSO1O1O1O1NNC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;s1;s2;s9;s9;s10s11;s10s12;s7;s15;s11;s12;s7;s13;s14;s15;s15;s16;s16;s16;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000249325 EM64L-G09RevD.01 3-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C8H12N2O4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.22659999999985 0 1 AuxInfo=1/0/N:16,15,13,14,11,12,10,9,8,7,5,6,3,4,2,1/E:(3,4)(5,6)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1,14.1/rA:28SSO1O1O1O1NNC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;s1;s2;s9;s9;s10s11;s10s12;s7;s15;s11;s12;s7;s13;s14;s15;s15;s16;s16;s16;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19461.inp" -scrdir="/scratch/" chk=000249325-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 000249325 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 32 32 16 16 16 16 14 14 12 12 12 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 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000162 0.000042 0.093216 0.032556 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.069170e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1355.3990893993 200 456 200 69 69 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.22659999999985 AuxInfo=1/0/N:16,15,13,14,11,12,10,9,8,7,5,6,3,4,2,1/E:(3,4)(5,6)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1,14.1/rA:28SSO1O1O1O1NNC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;s1;s2;s9;s9;s10s11;s10s12;s7;s15;s11;s12;s7;s13;s14;s15;s15;s16;s16;s16;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.502130 0.000000 1.629272 7.159730 0.000000 1.632829 7.137840 2.863125 0.000000 7.150608 1.627550 7.971493 7.442416 0.000000 7.154250 1.627388 7.472639 8.003070 2.874728 0.000000 1.892493 7.138228 2.818953 2.897163 7.946155 7.850526 0.000000 7.152007 1.836483 7.954792 7.867308 2.787551 2.776505 7.321769 0.000000 1.891004 4.611435 2.845515 2.834324 5.326011 5.325995 2.921098 5.332808 0.000000 4.612750 1.889586 5.334316 5.313115 2.837976 2.839249 5.327925 2.908218 2.721914 0.000000 2.837052 4.146389 3.138421 4.101483 5.218146 4.481935 3.587077 4.879261 1.404383 2.411711 0.000000 2.827907 4.147129 4.058213 3.052179 4.480369 5.216483 3.772719 4.892225 1.403682 2.411026 2.483661 0.000000 4.151899 2.830241 4.518503 5.225670 4.085302 3.090251 4.813821 3.665744 2.412356 1.404552 1.412747 2.857614 0.000000 4.146876 2.830546 5.200938 4.450678 3.086258 4.082984 4.955064 3.682508 2.413178 1.403319 2.858619 1.413867 2.484798 0.000000 2.817546 8.397215 3.001676 3.817584 9.309354 8.940466 1.494067 8.569833 4.157866 6.596718 4.571930 5.175419 5.875044 6.357433 0.000000 3.462262 9.619345 3.595185 3.903033 10.386683 10.232435 2.569566 9.883585 5.156199 7.767159 5.791565 6.028483 7.145362 7.340051 1.540749 0.000000 2.944505 5.022434 2.712418 4.437128 6.201666 5.094731 3.553172 5.691441 2.176703 3.419622 1.094081 3.463656 2.192512 3.951917 4.199879 5.462494 0.000000 2.923355 5.027165 4.346434 2.551714 5.096758 6.201290 3.872714 5.716216 2.172986 3.421211 3.461792 1.094663 3.951206 2.197063 5.282321 5.890010 4.345530 0.000000 2.358527 7.445052 3.588305 2.763444 8.089613 8.334785 1.041287 7.551419 3.351404 5.667713 4.267614 3.848048 5.390483 5.066001 2.117815 2.709692 4.423474 3.686964 0.000000 5.030971 2.932390 5.147104 6.218437 4.401181 2.622315 5.594345 3.691278 3.421302 2.176014 2.194433 3.951078 1.094368 3.463817 6.504145 7.846220 2.558136 5.044555 6.262090 0.000000 5.023015 2.934067 6.171294 5.053611 2.615462 4.397692 5.806201 3.722603 3.421895 2.175289 3.952041 2.195539 3.464229 1.094380 7.254456 8.154288 5.045212 2.564428 5.768928 4.347156 0.000000 3.739094 8.691673 3.981453 4.760387 9.686819 9.229349 2.072597 8.639278 4.793009 6.985119 5.066473 5.766390 6.250551 6.831658 1.107690 2.200439 4.682213 5.930705 2.547683 6.797629 7.714466 0.000000 2.853572 8.275867 2.450463 4.123412 9.288268 8.627838 2.101998 8.574991 4.107151 6.493712 4.248422 5.321110 5.583888 6.439276 1.104868 2.188328 3.645956 5.587473 2.981010 6.089577 7.421087 1.780159 0.000000 3.115756 9.559475 3.111779 3.323136 10.234214 10.158112 2.882110 10.020939 4.969839 7.674800 5.697300 5.814854 7.086112 7.182236 2.191802 1.104464 5.397411 5.607224 3.034176 7.828447 7.979594 3.117056 2.529174 0.000000 3.923431 9.914181 4.420142 4.043156 10.580991 10.675009 2.846053 10.070387 5.536580 8.085640 6.331686 6.199932 7.623271 7.515447 2.201541 1.106131 6.155724 5.912929 2.570699 8.398882 8.227006 2.578046 3.115322 1.792631 0.000000 4.417257 10.509624 4.247980 4.940706 11.354749 11.025416 3.505454 10.745776 6.091992 8.672715 6.581016 7.052442 7.942709 8.338900 2.185319 1.105145 6.110935 6.966795 3.737980 8.553861 9.189595 2.532037 2.540288 1.785826 1.787662 0.000000 7.735138 2.375385 8.669596 8.282806 2.702883 3.507055 7.895110 1.033351 5.937535 3.547160 5.671132 5.284913 4.516229 4.019768 9.210481 10.463559 6.554640 5.968977 8.005440 4.654811 3.777856 9.277201 9.305858 10.596474 10.560792 11.368612 0.000000 7.790105 2.372310 8.448305 8.640588 3.486827 2.687918 7.899770 1.033416 5.986215 3.580060 5.326208 5.719469 4.052404 4.556664 9.051660 10.434518 6.001746 6.609857 8.217756 3.794969 4.692079 9.058940 8.976405 10.611535 10.681456 11.235568 1.728034 0.000000 C8H12N2O4S2 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 0 252.22659999999985 AuxInfo=1/0/N:16,15,13,14,11,12,10,9,8,7,5,6,3,4,2,1/E:(3,4)(5,6)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1,14.1/rA:28SSO1O1O1O1NNC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;s1;s2;s9;s9;s10s11;s10s12;s7;s15;s11;s12;s7;s13;s14;s15;s15;s16;s16;s16;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1492217 0.1634627 0.1591135 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= 8256 NPrTT= 40840 LenC2= 6953 LenP2D= 21697. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 7.99D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 190 190 190 190 190 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1516.21284160625 -1515.25948154310 0.953360063147 -1516.09253680512 -0.833055262022 -1516.50806383343 -0.415527028310 -1517.14574611898 -0.637682285544 -1517.13644353174 0.009302587233 -1517.13767600081 -0.001232469064 -1517.17912191275 -0.041445911942 -1517.17990559374 -0.000783680988 -1517.18007921141 -0.000173617676 -1517.18008978539 -0.000010573981 -1517.18009427443 -0.000004489039 -1517.18009595366 -0.000001679224 -1517.18021414278 -0.000118189127 -1517.18021402062 0.000000122164 -1517.18021413614 -0.000000115520 -1517.18021431278 -0.000000176640 -1517.18021434644 -0.000000033664 -1517.18021434945 -0.000000003011 -1517.18021434974 -0.000000000281 -1517.18021434975 -0.000000000017 -1517.18021434979 -0.000000000034 -1517.18021434978 0.000000000006 -1517.18021435 23 1.511782782265e+03 -6.286364138977e+03 1.902002052963e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216584. IVT= 141334 IEndB= 141334 NGot= 939524096 MDV= 737367713 LenX= 737367713 LenY= 737327272 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206083737. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.04D-14 1.15D-09 XBig12= 4.21D+02 8.04D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.04D-14 1.15D-09 XBig12= 3.29D+02 3.22D+00. 84 vectors produced by pass 2 Test12= 1.04D-14 1.15D-09 XBig12= 9.86D-01 1.60D-01. 84 vectors produced by pass 3 Test12= 1.04D-14 1.15D-09 XBig12= 9.17D-04 3.97D-03. 69 vectors produced by pass 4 Test12= 1.04D-14 1.15D-09 XBig12= 1.15D-07 4.82D-05. 14 vectors produced by pass 5 Test12= 1.04D-14 1.15D-09 XBig12= 1.20D-11 3.54D-07. 3 vectors produced by pass 6 Test12= 1.04D-14 1.15D-09 XBig12= 2.75D-15 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 422 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.627 -3.084 152.077 -1.587 10.994 121.588 346.726 -10.419 417.717 -5.485 62.289 288.982 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1429S Sat Feb 3 18:14:47 2018 -88.32824 -88.31383 -18.78571 -18.78559 -18.78221 -18.78063 -14.04970 -14.04834 -9.98816 -9.98654 -9.96415 -9.96402 -9.96367 -9.96319 -9.95100 -9.90177 -7.91901 -7.90510 -5.93864 -5.93761 -5.93604 -5.92496 -5.92329 -5.92222 -0.99988 -0.98945 -0.90397 -0.89632 -0.84585 -0.84142 -0.83609 -0.75589 -0.73459 -0.69648 -0.66913 -0.62995 -0.60772 -0.57968 -0.56493 -0.52370 -0.49579 -0.49386 -0.47261 -0.46801 -0.45745 -0.44525 -0.43968 -0.43096 -0.41259 -0.40832 -0.39998 -0.39465 -0.38423 -0.38058 -0.36131 -0.34301 -0.32640 -0.29281 -0.29114 -0.28121 -0.27849 -0.27074 -0.26348 -0.26249 -0.26026 -0.25766 -0.25538 -0.25009 -0.23219 -0.11442 -0.10347 -0.10154 -0.08934 -0.05363 -0.02948 -0.02647 -0.02156 -0.00838 -0.00098 0.04121 0.05139 0.05940 0.08416 0.09373 0.10078 0.10917 0.12132 0.12402 0.12742 0.15002 0.15516 0.15928 0.17188 0.17761 0.19053 0.20055 0.20437 0.23785 0.25322 0.25914 0.27081 0.27542 0.28668 0.29215 0.30045 0.30648 0.30820 0.31424 0.33673 0.34998 0.35235 0.35666 0.36638 0.37534 0.37978 0.38776 0.39292 0.40475 0.41977 0.42269 0.45224 0.47198 0.48268 0.51293 0.52389 0.52761 0.54248 0.55694 0.56677 0.56889 0.57919 0.59974 0.60798 0.60902 0.62515 0.66941 0.67825 0.68478 0.68641 0.71503 0.73291 0.76095 0.77731 0.78440 0.79179 0.79888 0.80583 0.81279 0.82342 0.84540 0.84994 0.87636 0.90097 0.91748 0.93168 0.94255 0.96341 0.98626 0.99895 1.00975 1.01113 1.01954 1.06401 1.07221 1.09949 1.10670 1.15590 1.18980 1.24209 1.30313 1.33017 1.37573 1.40234 1.41831 1.49825 1.55058 5.01261 5.03505 5.04638 5.07478 5.09270 5.15132 7.29259 7.39995 22.23320 22.47982 22.48528 22.52551 22.58505 22.60962 22.66193 22.73102 31.36195 31.41155 41.40557 41.41899 41.42037 41.42973 191.52376 191.64921 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S S O O O O N N C C C C C C C C H H H H H H H H H H H H 0.913687 0.955328 -0.528634 -0.527384 -0.530565 -0.531105 -0.464883 -0.719227 -0.008080 -0.026260 -0.209155 -0.235440 -0.215365 -0.213810 -0.373342 -0.652373 0.289146 0.300245 0.306571 0.294581 0.295619 0.246132 0.267174 0.251095 0.209091 0.225802 0.339455 0.341695 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 S S O O O O N N C C C C C C C C 0.913687 0.955328 -0.528634 -0.527384 -0.530565 -0.531105 -0.158312 -0.038077 -0.008080 -0.026260 0.079991 0.064806 0.079217 0.081809 0.139965 0.033615 0.00000 5.28736358e-01 -1.11640030e+00 2.21377008e+00 2.33626895e+02 -3.08393696e+00 1.52076772e+02 -1.58670428e+00 1.09935866e+01 1.21587560e+02 -6.1927 -3.4849 0.0014 0.0015 0.0023 4.4242 22.6819 25.4465 38.7553 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.5440 25.1173 38.7467 43.8592 76.8420 98.8256 110.5006 117.6045 152.5015 165.6567 184.2291 198.1786 227.0443 259.3177 264.9358 280.7411 295.8713 308.3018 337.1350 354.2756 383.4455 395.6249 410.2936 435.3466 444.3069 469.8994 508.0170 536.3391 606.7504 686.7127 723.8749 750.7854 794.0641 798.5149 808.1563 828.8043 852.0111 863.0568 881.9656 911.2247 939.1705 975.8660 979.4712 992.7054 1045.0238 1047.3530 1048.3833 1071.7006 1084.3840 1102.4746 1111.3823 1172.0087 1254.8941 1279.2959 1300.1185 1373.9034 1375.9629 1397.7836 1402.6507 1440.0491 1446.6075 1469.2116 1475.9168 1534.3329 1564.9561 1607.5325 2981.9758 2996.8637 3056.6419 3081.5500 3091.5776 3155.0885 3158.3942 3170.4744 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