Gaussian 09 GINC-KIMIK2026 CBGUSER 000243344 EM64L-G09RevD.01 21-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 196.1368999999999 0 1 AuxInfo=1/0/N:12,8,11,9,7,13,10,3,5,6,2,4,1/CRV:4.3,6.3,7.3,8.1,10.1,12.1/rA:23SOO1O1OO1CCC3C3CCC3HHHHHHHHHH/rB:;;;;;s1;s7;s3s8;s2s4s7;s1;s9;s5s6s11;s7;s8;s8;s11;s11;s12;s12;s12;s2;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18895.inp" -scrdir="/scratch/" chk=000243344.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 000243344 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 16 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 4 5 5 6 7 7 7 8 8 8 9 11 11 11 12 12 12 7 11 10 22 9 10 13 23 13 8 10 14 9 15 16 12 13 17 18 19 20 21 1.8192 1.8015 1.3818 0.9956 1.2077 1.2052 1.3745 0.9964 1.2075 1.5191 1.5047 1.1351 1.5255 1.1144 1.1137 1.4985 1.4898 1.1204 1.1144 1.0959 1.1009 1.102 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 10 13 1 1 1 8 8 10 7 7 7 9 9 15 3 3 8 2 2 4 1 1 1 13 13 17 9 9 9 19 19 20 5 5 6 1 2 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 11 22 23 8 10 14 10 14 14 9 15 16 15 16 16 8 12 12 4 7 7 13 17 18 17 18 18 19 20 21 20 21 21 6 11 11 102.6032 112.4107 112.8261 107.7853 105.3801 110.9564 112.2295 110.0488 110.3334 111.6868 110.566 111.0538 108.1677 109.6175 105.5278 122.1313 122.9938 114.8748 119.8822 109.2393 130.8674 107.9274 111.4301 108.4775 110.6019 112.5231 105.9019 113.3208 110.8945 110.9674 107.3773 107.5188 106.4362 120.5151 110.1003 129.3831 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 7 7 7 22 22 23 23 1 1 1 10 10 10 14 14 14 1 1 8 8 14 14 7 7 15 15 16 16 3 3 3 8 8 8 1 1 17 17 18 18 1 1 1 1 1 1 2 2 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 7 7 7 11 11 11 10 10 13 13 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 8 10 14 13 17 18 4 7 6 11 9 15 16 9 15 16 9 15 16 2 4 2 4 2 4 3 12 3 12 3 12 19 20 21 19 20 21 5 6 5 6 5 6 -158.7914 81.1887 -38.2351 71.9608 -49.6589 -165.8584 2.338 -178.7484 0.2763 179.8874 166.2301 45.726 -71.0697 -78.1755 161.3204 44.5247 45.1054 -75.3987 167.8056 -71.5952 107.1592 171.3623 -9.8833 48.2412 -133.0044 -11.1656 168.9308 110.7306 -69.173 -134.6821 45.4143 -135.5472 103.6089 -14.4665 44.3555 -76.4884 165.4362 130.323 -50.1104 -107.5456 72.0209 10.6685 -169.765 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 111 138 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 23 23 23 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= 5253 NPrTT= 26408 LenC2= 4811 LenP2D= 15948. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 3.51D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00080 0.00101 0.00321 0.00431 0.00753 0.01103 0.01507 0.01999 0.02013 0.02709 0.03873 0.03922 0.04193 0.04550 0.05337 0.05579 0.06065 0.06838 0.07137 0.07436 0.08425 0.09392 0.10955 0.12973 0.14157 0.15547 0.15779 0.16024 0.16205 0.16324 0.17216 0.18380 0.19886 0.20727 0.22020 0.23321 0.24761 0.25017 0.25171 0.25397 0.26051 0.26957 0.29950 0.30522 0.31214 0.31712 0.31978 0.32145 0.32189 0.32593 0.33230 0.33437 0.33592 0.33873 0.34211 0.40045 0.47144 0.48466 0.48626 0.50509 0.92784 1.00829 1.01065 RFO step: Lambda=-1.72234857D-09. 1 2 0.00044586 0.00000010 0.00000010 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 3.62794 3.58999 2.65249 1.88114 2.37816 2.36028 2.64462 1.88282 2.36683 2.89404 2.86942 2.08274 2.90334 2.09382 2.09142 2.87163 2.85540 2.08151 2.07581 2.08770 2.09355 2.08071 1.73520 1.90484 1.90933 1.88706 1.89136 1.86158 1.94678 1.94908 1.92467 1.95535 1.91232 1.94006 1.88859 1.89847 1.86621 2.11822 2.13614 2.02879 2.13311 1.93958 2.21014 1.92714 1.86357 1.85117 1.93265 1.94834 1.93746 1.95129 1.89752 1.92662 1.87123 1.92343 1.89180 2.13510 1.94439 2.20361 -2.72076 1.44976 -0.62225 1.32958 -0.77261 -2.84002 0.02202 3.13678 0.00942 -3.11965 3.05732 0.96107 -1.09775 -1.14799 3.03894 0.98012 1.01452 -1.08173 -3.14055 -1.33427 1.77904 2.87360 -0.29628 0.69737 -2.47251 -0.17624 2.95754 1.93380 -1.21561 -2.32797 0.80581 -2.47016 1.75059 -0.32240 0.67933 -1.38310 2.82710 1.92993 -1.19854 -2.29296 0.86175 -0.12479 3.02993 0.00001 0.00000 -0.00001 0.00000 0.00000 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 0.00000 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 0.00000 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 0.00000 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 0.00000 0.00000 0.00010 -0.00006 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00005 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00004 -0.00001 0.00002 0.00001 -0.00003 -0.00004 0.00004 0.00000 0.00002 -0.00003 0.00004 -0.00001 0.00005 -0.00004 -0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00002 -0.00001 -0.00004 0.00002 0.00002 0.00002 0.00001 -0.00002 0.00000 0.00005 -0.00004 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00006 0.00002 0.00004 0.00004 0.00003 0.00004 -0.00002 0.00000 0.00001 0.00005 -0.00012 -0.00020 -0.00021 -0.00013 -0.00021 -0.00021 -0.00008 -0.00015 -0.00016 -0.00010 -0.00008 -0.00012 -0.00010 -0.00016 -0.00013 0.00020 0.00017 0.00027 0.00023 0.00027 0.00023 0.00017 0.00014 0.00012 0.00021 0.00017 0.00016 -0.00040 -0.00036 -0.00039 -0.00035 -0.00040 -0.00036 -0.00001 0.00004 -0.00002 0.00000 0.00000 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 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00004 0.00005 0.00005 0.00003 0.00002 0.00004 0.00002 -0.00002 0.00005 0.00002 -0.00001 -0.00006 -0.00004 -0.00005 -0.00010 -0.00008 -0.00002 -0.00007 -0.00005 -0.00008 -0.00012 -0.00007 -0.00010 -0.00009 -0.00013 0.00031 0.00029 0.00034 0.00033 0.00033 0.00032 0.00015 0.00016 0.00016 0.00016 0.00017 0.00017 -0.00004 -0.00008 -0.00003 -0.00007 -0.00004 -0.00007 0.00009 -0.00003 -0.00002 0.00000 0.00001 0.00003 -0.00002 -0.00001 0.00002 -0.00001 -0.00004 0.00000 -0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00001 -0.00006 -0.00004 0.00005 0.00000 0.00003 -0.00002 0.00004 -0.00003 0.00009 -0.00007 -0.00002 0.00000 -0.00003 0.00002 0.00000 0.00002 -0.00002 -0.00004 0.00002 0.00001 0.00002 0.00002 -0.00003 0.00000 0.00005 -0.00004 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00010 0.00007 0.00009 0.00007 0.00005 0.00008 -0.00001 -0.00001 0.00006 0.00007 -0.00014 -0.00026 -0.00025 -0.00018 -0.00030 -0.00029 -0.00010 -0.00023 -0.00021 -0.00019 -0.00020 -0.00019 -0.00020 -0.00025 -0.00026 0.00051 0.00046 0.00061 0.00056 0.00060 0.00055 0.00032 0.00029 0.00028 0.00037 0.00034 0.00033 -0.00045 -0.00044 -0.00043 -0.00042 -0.00044 -0.00043 3.62803 3.58997 2.65246 1.88113 2.37817 2.36031 2.64460 1.88281 2.36684 2.89403 2.86939 2.08274 2.90334 2.09381 2.09144 2.87164 2.85539 2.08151 2.07581 2.08771 2.09355 2.08072 1.73516 1.90484 1.90934 1.88707 1.89129 1.86155 1.94683 1.94908 1.92470 1.95533 1.91236 1.94003 1.88868 1.89840 1.86619 2.11823 2.13612 2.02881 2.13311 1.93960 2.21012 1.92711 1.86359 1.85118 1.93267 1.94836 1.93743 1.95130 1.89756 1.92659 1.87122 1.92342 1.89181 2.13511 1.94441 2.20359 -2.72066 1.44983 -0.62216 1.32965 -0.77256 -2.83994 0.02202 3.13677 0.00948 -3.11958 3.05719 0.96081 -1.09800 -1.14817 3.03864 0.97983 1.01442 -1.08196 -3.14076 -1.33445 1.77884 2.87341 -0.29648 0.69712 -2.47277 -0.17573 2.95800 1.93441 -1.21505 -2.32737 0.80636 -2.46985 1.75088 -0.32212 0.67970 -1.38276 2.82742 1.92949 -1.19898 -2.29339 0.86133 -0.12523 3.02949 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.001780 0.000446 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.982471e-09 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 1 1 2 2 3 4 5 5 6 7 7 7 8 8 8 9 11 11 11 12 12 12 7 11 10 22 9 10 13 23 13 8 10 14 9 15 16 12 13 17 18 19 20 21 1.9198 1.8997 1.4036 0.9955 1.2585 1.249 1.3995 0.9963 1.2525 1.5315 1.5184 1.1021 1.5364 1.108 1.1067 1.5196 1.511 1.1015 1.0985 1.1048 1.1079 1.1011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 10 13 1 1 1 8 8 10 7 7 7 9 9 15 3 3 8 2 2 4 1 1 1 13 13 17 9 9 9 19 19 20 5 5 6 1 2 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 11 22 23 8 10 14 10 14 14 9 15 16 15 16 16 8 12 12 4 7 7 13 17 18 17 18 18 19 20 21 20 21 21 6 11 11 99.4194 109.1393 109.3967 108.1204 108.3667 106.6608 111.5422 111.6741 110.2752 112.033 109.568 111.1572 108.2084 108.7741 106.9258 121.3653 122.392 116.2412 122.2182 111.1297 126.6318 110.4172 106.7748 106.0643 110.7326 111.6319 111.0083 111.8007 108.7197 110.3873 107.2135 110.2044 108.3923 122.3324 111.4055 126.2577 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 7 7 7 22 22 23 23 1 1 1 10 10 10 14 14 14 1 1 8 8 14 14 7 7 15 15 16 16 3 3 3 8 8 8 1 1 17 17 18 1 1 1 1 1 1 2 2 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 7 7 7 11 11 11 10 10 13 13 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 8 10 14 13 17 18 4 7 6 11 9 15 16 9 15 16 9 15 16 2 4 2 4 2 4 3 12 3 12 3 12 19 20 21 19 20 21 5 6 5 6 5 -155.8883 83.0652 -35.6523 76.1791 -44.2673 -162.7212 1.2619 179.7245 0.5398 -178.7427 175.1716 55.0652 -62.8963 -65.7751 174.1185 56.157 58.1277 -61.9787 -179.9402 -76.4479 101.9313 164.6454 -16.9754 39.9563 -141.6645 -10.0975 169.4548 110.7986 -69.6491 -133.3831 46.1693 -141.5298 100.3013 -18.472 38.9229 -79.246 161.9807 110.577 -68.6712 -131.3771 49.3747 -7.1497 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 196.1368999999999 AuxInfo=1/0/N:12,8,11,9,7,13,10,3,5,6,2,4,1/CRV:4.3,6.3,7.3,8.1,10.1,12.1/rA:23SOO1O1OO1CCC3C3CCC3HHHHHHHHHH/rB:;;;;;s1;s7;s3s8;s2s4s7;s1;s9;s5s6s11;s7;s8;s8;s11;s11;s12;s12;s12;s2;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.049510 0.000000 4.513105 4.105705 0.000000 3.543368 2.240796 3.624333 0.000000 3.715033 4.976358 6.521114 6.624204 0.000000 3.107419 3.963335 4.392679 5.330193 2.243404 0.000000 1.819167 2.354515 2.766599 2.467767 4.604773 3.084564 0.000000 2.702797 3.705600 2.396938 2.916879 5.699870 4.054478 1.519065 0.000000 4.091576 4.317293 1.207696 3.404777 6.623409 4.645320 2.519377 1.525475 0.000000 2.650579 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74104 1.22736 0.97762 1.00789 1.07438 0.86664 1.78841 1.80831 1.80010 0.21248 0.20936 0.21094 0.57269 0.82704 0.71838 0.25871 0.81705 0.62593 1.13230 0.85945 0.94709 0.88099 1.20163 1.01392 1.25453 0.43232 0.22258 0.49186 1.13246 0.85920 0.97590 0.84399 1.29001 1.01991 1.09280 0.41813 0.31866 0.22267 1.13245 0.85921 0.97485 0.82848 1.09747 1.26768 1.04705 0.27447 0.39159 0.32058 1.13233 0.85941 0.95369 0.87027 1.10024 1.19072 1.17085 0.30740 0.43323 0.39743 1.13245 0.85924 0.97400 0.82892 1.21119 1.09472 1.10858 0.35011 0.35685 0.28830 1.17425 0.81401 0.70861 0.79112 0.84914 0.86002 0.94668 0.08520 0.08500 0.27268 1.17423 0.81414 0.72210 0.66708 0.87478 0.90344 0.91684 0.07921 0.18206 0.16851 1.17461 0.81392 0.79854 0.29582 0.89874 0.72855 0.84621 0.04938 0.09248 0.04695 1.17461 0.81389 0.80983 0.17172 0.79663 0.90271 0.75891 0.09739 0.07881 0.13707 1.17416 0.81418 0.71454 0.82022 0.90321 0.93938 0.87794 0.18042 0.20896 0.14145 1.17416 0.81426 0.72812 0.71132 0.89697 0.91674 0.94364 0.16778 0.20076 0.24543 1.17461 0.81402 0.81488 0.15796 0.79887 0.79690 0.86871 0.05473 0.13666 0.10174 0.48134 0.13409 0.50061 0.23681 0.50112 0.23995 0.48669 0.18630 0.49687 0.20521 0.50945 0.25248 0.50329 0.24263 0.50545 0.23872 0.46883 0.14931 0.47011 0.15367 -1.6311 0.6197 -1.0428 2.0327 -74.7733 -72.6627 -90.9873 7.5013 -7.4063 -1.3882 4.7011 6.8118 -11.5129 7.5013 -7.4063 -1.3882 -29.6517 -15.9419 3.4710 -16.5186 44.4387 13.3926 -33.1094 10.7772 9.2530 -18.3188 -2446.5103 -586.8632 -558.7784 -62.0688 -57.5076 -48.3886 -89.9956 27.9119 -90.2996 -529.5541 -485.2591 -225.1271 11.7486 26.0301 -30.6307 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.1368999999999 AuxInfo=1/0/N:12,8,11,9,7,13,10,3,5,6,2,4,1/CRV:4.3,6.3,7.3,8.1,10.1,12.1/rA:23SOO1O1OO1CCC3C3CCC3HHHHHHHHHH/rB:;;;;;s1;s7;s3s8;s2s4s7;s1;s9;s5s6s11;s7;s8;s8;s11;s11;s12;s12;s12;s2;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.290811 0.000000 4.681204 3.868445 0.000000 3.648073 2.323700 3.326858 0.000000 3.701979 5.375476 6.851133 6.848624 0.000000 3.372829 4.122954 4.805885 5.564634 2.324244 0.000000 1.919822 2.410901 2.795824 2.475655 4.713153 3.323689 0.000000 2.803559 3.745868 2.440687 2.879060 5.731765 4.321285 1.531462 0.000000 4.225249 4.220005 1.258469 3.198904 6.808583 5.012008 2.543854 1.536382 0.000000 2.797938 1.403636 3.053534 1.249007 5.675811 4.344981 1.518434 2.521656 3.078406 0.000000 1.899742 3.193536 5.450547 4.624199 2.405247 2.467866 2.913508 4.235393 5.390916 3.503798 0.000000 5.394516 5.630156 2.437597 4.200757 8.093757 6.377115 3.927017 2.595039 1.519601 4.394449 6.764312 0.000000 2.809799 4.088402 5.522039 5.577816 1.399473 1.252472 3.438654 4.575170 5.561864 4.371456 1.511012 6.924022 0.000000 2.472594 2.549190 2.682318 3.270830 4.252441 2.458804 1.102140 2.192453 2.803828 2.163379 2.810185 4.281600 2.897708 0.000000 2.913032 4.565249 3.083059 3.956036 5.403550 4.131188 2.170183 1.108004 2.156851 3.474249 4.337632 2.914310 4.409371 2.543339 0.000000 3.011527 4.120012 3.207761 2.713303 6.373557 5.229273 2.189457 1.106733 2.163288 2.762033 4.706732 2.748464 5.292114 3.113623 1.779479 0.000000 2.455637 2.331858 5.184333 4.158720 3.217090 2.775764 2.872076 4.367583 5.324341 3.019188 1.101488 6.775257 2.162134 2.715754 4.709361 4.854621 0.000000 2.443475 3.965703 6.496334 5.336456 2.447258 3.342209 3.854743 5.102450 6.360663 4.324610 1.098473 7.680036 2.171071 3.883546 5.160635 5.423612 1.813135 0.000000 5.408507 6.247440 3.266400 4.868245 8.025672 6.491547 4.240266 2.749485 2.185553 4.972551 6.898855 1.104765 6.981719 4.620567 2.673759 2.815478 7.082226 7.753316 0.000000 5.668959 5.736821 3.021263 3.931409 8.708005 7.091874 4.271759 2.997608 2.148755 4.433548 7.149312 1.107860 7.517490 4.827739 3.531224 2.765045 7.096433 8.002470 1.781084 0.000000 6.304119 6.230588 2.599357 4.942425 8.743390 6.856411 4.706062 3.512617 2.165015 5.114179 7.521726 1.101066 7.551563 4.869928 3.776266 3.810435 7.469251 8.494066 1.809166 1.791498 0.000000 4.120065 0.995456 4.396665 2.398834 6.252873 5.073635 3.277318 4.470705 4.805264 1.969099 4.030324 6.120825 5.009742 3.499636 5.384209 4.700806 3.096651 4.671459 6.829236 6.083019 6.683341 0.000000 4.454119 6.037175 7.102745 7.511932 0.996345 2.403167 5.253616 6.157350 7.111758 6.316414 3.273005 8.356309 1.969106 4.649508 5.719418 6.895653 4.004724 3.434898 8.249460 9.068665 8.919609 6.941384 0.000000 1.0432475 0.3907809 0.3498019 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= 156 156 156 156 156 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 5253 NPrTT= 26408 LenC2= 4772 LenP2D= 15731. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 3.56D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 156 156 156 156 156 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1045.69665623772 -1045.56965777150 0.126998466222 -1045.95032313484 -0.380665363344 -1045.96585901147 -0.015535876629 -1046.05828229073 -0.092423279260 -1046.06565293035 -0.007370639618 -1046.06706899161 -0.001416061264 -1046.06715603410 -0.000087042484 -1046.06716255056 -0.000006516469 -1046.06730347799 -0.000140927428 -1046.06730202135 0.000001456638 -1046.06730392544 -0.000001904087 -1046.06730392091 0.000000004532 -1046.06730394573 -0.000000024824 -1046.06730394647 -0.000000000742 -1046.06730394662 -0.000000000145 -1046.06730394662 -0.000000000004 -1046.06730394662 0.000000000006 -1046.06730395 18 1.043103015482e+03 -4.348804579726e+03 1.318623356577e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 939524096 MDV= 860533072 LenX= 860533072 LenY= 860507667 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.41715874e-01 2.43801767e-01 -4.10258917e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 8 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.004793634 0.018525907 -0.040959535 -0.021169014 -0.015769183 0.016458932 -0.007154293 -0.034663394 0.068183100 0.058522584 -0.014691508 -0.037720911 -0.029891243 0.003253531 -0.003715293 0.052167971 0.020179729 0.043668600 0.012695922 0.000502720 0.027683154 0.001247913 0.004710418 -0.010370942 0.004170599 0.028621798 -0.060676825 -0.031962217 0.011321358 0.031046378 -0.020625440 -0.026606602 0.002246151 0.017980084 0.007751452 0.004238211 -0.044860161 -0.015377518 -0.022020617 0.002736560 -0.002213182 -0.019113167 0.000512286 -0.003492878 0.002099723 -0.000539548 0.000384847 0.003944485 0.002554217 0.010487271 -0.001856495 0.006775273 0.005519475 0.006223608 -0.003866558 0.003592368 -0.004703901 -0.000534834 -0.003112263 -0.004135424 -0.000992786 -0.001167351 0.002176452 0.002759528 0.003637039 -0.002364291 0.004266789 -0.001394035 -0.000331391 0.068183100 0.021760004 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1046.09164366142 -1046.09166551280 -0.000021851382 -1046.09166539612 0.000000116682 -1046.09166561471 -0.000000218593 -1046.09166567080 -0.000000056088 -1046.09166567860 -0.000000007795 -1046.09166567868 -0.000000000088 -1046.09166567875 -0.000000000062 -1046.09166567874 0.000000000007 -1046.09166568 9 1.042157262176e+03 -4.300900551731e+03 1.295236881601e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 939524096 MDV= 860533072 LenX= 860533072 LenY= 860507667 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= 12561 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 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 -88.107638 -18.825275 -18.821092 -18.780214 -18.776500 -18.765519 -10.054212 -10.048542 -10.002631 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74109 1.22727 0.97882 1.00729 1.08374 0.88138 1.78727 1.80837 1.79789 0.21308 0.20963 0.21174 0.55073 0.82349 0.68301 0.31949 0.84945 0.62656 1.13236 0.85938 0.95263 0.89434 1.20120 1.00490 1.23954 0.44527 0.21747 0.47980 1.13256 0.85913 0.97810 0.87244 1.30026 1.01682 1.04539 0.43499 0.31011 0.26090 1.13254 0.85914 0.97818 0.85183 1.05102 1.28660 1.03661 0.27602 0.42573 0.32912 1.13239 0.85935 0.95815 0.88224 1.10280 1.15577 1.18072 0.33470 0.39365 0.40871 1.13255 0.85916 0.97797 0.85334 1.16472 1.12998 1.07802 0.36949 0.39567 0.27263 1.17435 0.81400 0.71257 0.79045 0.82713 0.85449 0.92749 0.10560 0.09191 0.24261 1.17425 0.81414 0.72386 0.66403 0.86511 0.90241 0.92148 0.06628 0.18363 0.17355 1.17472 0.81393 0.79917 0.33269 0.89314 0.73585 0.79449 0.05367 0.07847 0.06149 1.17470 0.81394 0.81105 0.20096 0.78690 0.88000 0.74683 0.08914 0.07862 0.13303 1.17426 0.81418 0.71721 0.82414 0.89139 0.91623 0.86708 0.19844 0.19189 0.13922 1.17420 0.81429 0.72736 0.72025 0.89063 0.90893 0.94037 0.16569 0.19181 0.24158 1.17472 0.81405 0.81552 0.19497 0.77308 0.78409 0.85822 0.06130 0.14303 0.09193 0.49777 0.13151 0.50320 0.23504 0.50354 0.23842 0.49644 0.17679 0.50425 0.21050 0.50649 0.26164 0.50016 0.24663 0.50476 0.23721 0.47094 0.14565 0.47181 0.14836 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 S O O O O O C C C C C C C H H H H H H H H H H 0.199723 -0.426898 -0.210716 -0.226788 -0.408487 -0.233510 -0.540612 -0.488745 0.262373 0.284818 -0.734036 -0.775113 0.289110 0.370718 0.261756 0.258042 0.326767 0.285245 0.231869 0.253211 0.258030 0.383408 0.379834 0.00000 -6.29489488e-01 4.90377878e-01 -5.03352907e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6000 1.2464 -1.2794 2.3980 -75.6778 -71.5042 -92.8598 7.4412 -6.7820 0.0085 4.3362 8.5097 -12.8459 7.4412 -6.7820 0.0085 -35.1441 -12.9093 -0.2720 -13.4981 48.9861 13.4724 -24.7028 14.5067 11.5989 -17.9211 -2635.4712 -572.2022 -584.3246 -8.9257 -60.1443 -43.4950 -64.9002 63.2208 -73.8647 -548.7964 -539.0742 -226.2999 27.4385 20.7199 -10.4709 0 -1046.0916657 6.531E-9 6.517E-6 3.2238317,6.3267779,-9.5506096,5.5323691,-5.0422855,0.0063517 C01 [X(C7H10O5S1)] -0.6294895 0.4903779 -0.5033529 @ -0.000011011 0.000002339 -0.000004459 0.000007683 0.000002126 -0.000008981 0.000002485 -0.000005155 0.000002460 0.000013015 0.000000026 -0.000014336 0.000003282 -0.000004056 0.000002773 0.000003097 -0.000006237 0.000006268 0.000018740 -0.000004728 0.000005376 -0.000008048 0.000010391 0.000016814 -0.000005067 -0.000000971 -0.000002262 -0.000024530 0.000002769 0.000007595 0.000006389 0.000004179 -0.000001093 -0.000001768 0.000001019 0.000002690 -0.000008533 0.000001784 -0.000008626 -0.000000930 -0.000000688 -0.000001882 0.000000556 -0.000001140 -0.000002511 0.000003975 0.000001016 -0.000000375 -0.000001284 -0.000002213 -0.000006656 0.000000848 -0.000001676 -0.000002842 0.000000925 0.000002270 0.000007609 0.000001460 0.000004318 0.000003761 -0.000000414 -0.000001680 0.000006183 0.000000178 0.000001539 -0.000007864 -0.000001047 -0.000005232 0.000000358 196.1368999999999 AuxInfo=1/0/N:12,8,11,9,7,13,10,3,5,6,2,4,1/CRV:4.3,6.3,7.3,8.1,10.1,12.1/rA:23SOO1O1OO1CCC3C3CCC3HHHHHHHHHH/rB:;;;;;s1;s7;s3s8;s2s4s7;s1;s9;s5s6s11;s7;s8;s8;s11;s11;s12;s12;s12;s2;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000243344 EM64L-G09RevD.01 21-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C7H10O5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 196.1368999999999 0 1 AuxInfo=1/0/N:12,8,11,9,7,13,10,3,5,6,2,4,1/CRV:4.3,6.3,7.3,8.1,10.1,12.1/rA:23SOO1O1OO1CCC3C3CCC3HHHHHHHHHH/rB:;;;;;s1;s7;s3s8;s2s4s7;s1;s9;s5s6s11;s7;s8;s8;s11;s11;s12;s12;s12;s2;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19950.inp" -scrdir="/scratch/" chk=000243344-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 000243344 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 16 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000264 0.000061 0.120397 0.035882 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.819016e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 917.4146991360 158 364 158 54 54 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 23 23 23 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 0 196.1368999999999 AuxInfo=1/0/N:12,8,11,9,7,13,10,3,5,6,2,4,1/CRV:4.3,6.3,7.3,8.1,10.1,12.1/rA:23SOO1O1OO1CCC3C3CCC3HHHHHHHHHH/rB:;;;;;s1;s7;s3s8;s2s4s7;s1;s9;s5s6s11;s7;s8;s8;s11;s11;s12;s12;s12;s2;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.290811 0.000000 4.681204 3.868445 0.000000 3.648073 2.323700 3.326859 0.000000 3.701978 5.375476 6.851132 6.848624 0.000000 3.372829 4.122954 4.805884 5.564634 2.324245 0.000000 1.919822 2.410901 2.795824 2.475655 4.713153 3.323689 0.000000 2.803560 3.745868 2.440687 2.879060 5.731765 4.321286 1.531462 0.000000 4.225249 4.220005 1.258470 3.198904 6.808583 5.012008 2.543854 1.536382 0.000000 2.797938 1.403637 3.053534 1.249007 5.675811 4.344980 1.518434 2.521656 3.078405 0.000000 1.899743 3.193536 5.450547 4.624199 2.405247 2.467866 2.913509 4.235394 5.390917 3.503799 0.000000 5.394517 5.630157 2.437597 4.200757 8.093758 6.377115 3.927017 2.595039 1.519602 4.394449 6.764313 0.000000 2.809799 4.088402 5.522039 5.577816 1.399473 1.252472 3.438654 4.575170 5.561864 4.371456 1.511013 6.924022 0.000000 2.472594 2.549190 2.682319 3.270830 4.252441 2.458803 1.102140 2.192454 2.803828 2.163379 2.810185 4.281601 2.897707 0.000000 2.913033 4.565250 3.083059 3.956036 5.403551 4.131188 2.170184 1.108004 2.156851 3.474249 4.337633 2.914310 4.409371 2.543340 0.000000 3.011528 4.120012 3.207762 2.713303 6.373557 5.229273 2.189458 1.106733 2.163288 2.762033 4.706732 2.748464 5.292114 3.113624 1.779479 0.000000 2.455636 2.331858 5.184332 4.158719 3.217090 2.775763 2.872076 4.367583 5.324341 3.019187 1.101487 6.775257 2.162134 2.715753 4.709361 4.854621 0.000000 2.443474 3.965703 6.496334 5.336456 2.447258 3.342209 3.854743 5.102450 6.360663 4.324610 1.098472 7.680036 2.171072 3.883545 5.160635 5.423612 1.813135 0.000000 5.408507 6.247441 3.266400 4.868245 8.025671 6.491546 4.240266 2.749485 2.185553 4.972551 6.898856 1.104765 6.981718 4.620567 2.673758 2.815478 7.082225 7.753315 0.000000 5.668959 5.736821 3.021263 3.931409 8.708005 7.091874 4.271759 2.997608 2.148755 4.433547 7.149313 1.107861 7.517489 4.827740 3.531224 2.765045 7.096433 8.002469 1.781084 0.000000 6.304120 6.230589 2.599358 4.942426 8.743390 6.856411 4.706062 3.512618 2.165015 5.114179 7.521727 1.101066 7.551563 4.869929 3.776266 3.810436 7.469251 8.494066 1.809167 1.791499 0.000000 4.120065 0.995455 4.396665 2.398833 6.252873 5.073635 3.277318 4.470704 4.805263 1.969099 4.030324 6.120825 5.009742 3.499635 5.384209 4.700805 3.096651 4.671459 6.829236 6.083019 6.683341 0.000000 4.454119 6.037175 7.102745 7.511932 0.996345 2.403168 5.253616 6.157351 7.111759 6.316414 3.273005 8.356310 1.969106 4.649508 5.719419 6.895653 4.004724 3.434898 8.249460 9.068665 8.919609 6.941384 0.000000 C7H10O5S 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 0 196.1368999999999 AuxInfo=1/0/N:12,8,11,9,7,13,10,3,5,6,2,4,1/CRV:4.3,6.3,7.3,8.1,10.1,12.1/rA:23SOO1O1OO1CCC3C3CCC3HHHHHHHHHH/rB:;;;;;s1;s7;s3s8;s2s4s7;s1;s9;s5s6s11;s7;s8;s8;s11;s11;s12;s12;s12;s2;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.0432473 0.3907809 0.3498019 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= 5253 NPrTT= 26408 LenC2= 4772 LenP2D= 15731. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 3.56D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 156 156 156 156 156 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1045.70497884337 -1045.37465929923 0.330319544142 -1045.91463820889 -0.539978909663 -1046.05033086899 -0.135692660102 -1046.07952802273 -0.029197153739 -1046.09045374562 -0.010925722888 -1046.09134111737 -0.000887371750 -1046.09148674640 -0.000145629025 -1046.09149846782 -0.000011721426 -1046.09162985445 -0.000131386626 -1046.09162689563 0.000002958819 -1046.09163048755 -0.000003591916 -1046.09163047592 0.000000011628 -1046.09163053708 -0.000000061160 -1046.09163054047 -0.000000003391 -1046.09163054143 -0.000000000964 -1046.09163054146 -0.000000000023 -1046.09163054146 0.000000000000 -1046.09163054 18 1.042157441997e+03 -4.300900714281e+03 1.295236942607e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001045. IVT= 95644 IEndB= 95644 NGot= 939524096 MDV= 860532812 LenX= 860532812 LenY= 860507407 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= 12561 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80912349. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 7.80D-15 1.39D-09 XBig12= 1.96D+02 5.43D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 7.80D-15 1.39D-09 XBig12= 1.24D+02 3.43D+00. 69 vectors produced by pass 2 Test12= 7.80D-15 1.39D-09 XBig12= 2.65D-01 6.81D-02. 69 vectors produced by pass 3 Test12= 7.80D-15 1.39D-09 XBig12= 2.13D-04 2.07D-03. 50 vectors produced by pass 4 Test12= 7.80D-15 1.39D-09 XBig12= 2.42D-08 1.50D-05. 9 vectors produced by pass 5 Test12= 7.80D-15 1.39D-09 XBig12= 5.71D-12 3.61D-07. 2 vectors produced by pass 6 Test12= 7.80D-15 1.39D-09 XBig12= 1.09D-15 2.56D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 337 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 142.427 1.318 91.447 0.709 -2.247 94.071 235.646 4.546 141.813 -2.186 0.468 202.880 (Enter /mnt/data/applications/G09/g09/l716.exe) PT879.200S 2018-01-21T01:28:11.000+01:00 -88.10763 -18.82527 -18.82110 -18.78021 -18.77650 -18.76552 -10.05421 -10.04855 -10.00263 -9.96044 -9.95196 -9.92702 -9.90686 -7.70770 -5.73136 -5.72687 -5.71605 -1.03050 -1.02604 -0.96236 -0.95021 -0.94668 -0.77329 -0.72937 -0.69319 -0.64481 -0.62214 -0.56475 -0.53872 -0.48608 -0.47496 -0.46066 -0.44384 -0.42961 -0.42413 -0.41319 -0.41207 -0.39704 -0.39614 -0.38483 -0.36764 -0.35859 -0.35147 -0.34728 -0.34066 -0.33040 -0.31293 -0.29869 -0.28800 -0.28439 -0.25148 -0.24801 -0.21463 -0.21006 -0.08026 -0.07528 -0.07081 0.00152 0.01300 0.03004 0.03490 0.07823 0.10090 0.10965 0.11696 0.12681 0.12992 0.13846 0.14169 0.15462 0.15562 0.17025 0.18456 0.19519 0.20270 0.20768 0.23055 0.23689 0.25448 0.25791 0.26795 0.27244 0.29610 0.31413 0.32081 0.33251 0.34987 0.35904 0.36612 0.39024 0.40490 0.41232 0.41591 0.43475 0.44886 0.45304 0.47417 0.48761 0.49756 0.50990 0.55575 0.57367 0.59118 0.59519 0.60964 0.62729 0.64531 0.65387 0.68696 0.69777 0.72816 0.75030 0.77143 0.78123 0.79430 0.81917 0.83586 0.84902 0.86028 0.87746 0.89016 0.91783 0.93178 0.95809 0.96075 0.99801 1.03646 1.06025 1.08134 1.09275 1.11419 1.17965 1.21102 1.23265 1.25614 1.37578 1.54977 1.58675 1.64200 1.64926 1.71201 5.13168 5.14556 5.25479 7.42840 22.33940 22.36318 22.42648 22.55495 22.59577 22.60886 22.65463 41.43049 41.44728 41.50444 41.51900 41.53806 191.66871 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 S O O O O O C C C C C C C H H H H H H H H H H 0.199607 -0.426876 -0.210715 -0.226786 -0.408495 -0.233526 -0.540145 -0.488821 0.262417 0.284695 -0.734037 -0.775128 0.289117 0.370591 0.261752 0.258040 0.326770 0.285218 0.231857 0.253204 0.258031 0.383405 0.379827 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S O O O O O C C C C C C C 0.199607 -0.043471 -0.210715 -0.226786 -0.028668 -0.233526 -0.169554 0.030972 0.262417 0.284695 -0.122049 -0.032037 0.289117 0.00000 -5.87962427e-01 -2.19315705e-01 7.04366409e-01 1.42426630e+02 1.31773299e+00 9.14472316e+01 7.08989369e-01 -2.24731902e+00 9.40713261e+01 -9.9086 -1.7976 -0.0018 -0.0018 0.0005 3.7893 28.0087 37.1035 42.6712 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 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