Gaussian 09 GINC-KIMIK2021 CBGUSER 000069469 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 196.1368999999999 0 1 AuxInfo=1/0/N:11,12,8,9,10,7,13,5,6,2,3,4,1/E:(1,2)(3,4)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1,11.1,12.1/rA:19SOO1O1OO1C3C3C3C3C3C3C3HHHHHH/rB:s1;s1;s1;;;s1;s7;s7;;s8s10;s9s10;s5s6s10;s8;s9;s11;s12;s2;s5;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12774.inp" -scrdir="/scratch/" chk=000069469.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000069469 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 16 16 16 16 16 12 12 12 12 12 12 12 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 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 1 2 5 5 6 7 7 8 8 9 9 10 10 10 11 12 2 3 4 7 18 13 19 13 8 9 11 14 12 15 11 12 13 16 17 1.635 1.4557 1.4548 1.7459 0.9861 1.3613 0.9811 1.2355 1.395 1.395 1.3948 1.0864 1.395 1.0863 1.3948 1.3948 1.4543 1.0868 1.0865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 13 1 1 8 7 7 11 7 7 12 11 11 12 8 8 10 9 9 10 5 5 6 1 1 1 1 1 1 2 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 3 4 7 4 7 7 18 19 8 9 9 11 14 14 12 15 15 12 13 13 10 16 16 10 17 17 6 10 10 106.9438 108.0745 105.2296 120.6502 108.0016 106.9571 115.3907 111.8382 119.9929 120.0111 119.996 120.0103 121.2572 118.7312 119.9897 121.299 118.7097 120.0083 119.9936 119.9981 119.9923 118.8785 121.1292 120.0035 117.5774 122.419 122.0924 112.4812 125.4263 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 7 2 2 3 3 4 4 19 19 1 1 9 9 1 1 8 8 7 7 14 14 7 7 15 15 12 12 13 13 11 11 13 13 11 11 12 12 1 1 1 1 1 1 1 1 1 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 2 2 2 7 7 7 7 7 7 13 13 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 13 13 13 13 18 18 18 8 9 8 9 8 9 6 10 11 14 11 14 12 15 12 15 10 16 10 16 10 17 10 17 8 16 8 16 9 17 9 17 5 6 5 6 -52.8572 175.8414 61.8366 -90.002 90.0526 23.9552 -155.9902 155.2155 -24.7299 -0.0334 -179.9704 -179.9362 0.4971 0.0092 -179.5575 179.936 -0.5339 -0.0094 179.5207 -0.0046 -179.905 179.573 -0.3274 0.0049 179.8919 -179.5373 0.3497 0.0001 179.8982 -179.9584 -0.0603 -0.0002 -179.8816 179.9583 0.0769 179.9345 0.0 -0.024 -179.9585 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 97 114 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 19 19 19 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= 4465 NPrTT= 22868 LenC2= 4048 LenP2D= 13856. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 6.46D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00124 0.00225 0.01362 0.01779 0.01924 0.02143 0.02151 0.02156 0.02157 0.02160 0.02188 0.02202 0.02347 0.06753 0.07180 0.10976 0.12356 0.14811 0.15929 0.15987 0.15998 0.16029 0.16647 0.17121 0.19933 0.21673 0.22086 0.23604 0.24868 0.24943 0.25000 0.25697 0.27225 0.27941 0.35189 0.35233 0.35240 0.35442 0.38104 0.42380 0.42437 0.45856 0.46452 0.46506 0.49528 0.50352 0.51261 0.52460 0.60887 0.84272 0.90241 RFO step: Lambda=-7.68814009D-08. 1 2 3 0.00133540 0.00000105 0.00000000 0.00000089 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 3.50763 3.05557 3.05628 3.54967 1.89286 2.64509 1.87960 2.36732 2.65369 2.65234 2.66338 2.06750 2.66580 2.06761 2.68137 2.68040 2.82133 2.06789 2.06491 1.89838 1.89916 1.65883 2.10799 1.92361 1.92223 1.88134 1.90745 2.05533 2.05440 2.17332 2.04715 2.10900 2.12694 2.04952 2.10718 2.12639 2.10765 2.05331 2.12221 2.09583 2.11208 2.07528 2.09288 2.10551 2.08480 2.13408 1.96035 2.18876 1.15406 -1.17375 3.13241 -1.56664 1.59137 0.39039 -2.73477 2.75899 -0.36618 -0.00003 -3.14095 -3.12573 0.00110 -0.00178 3.12505 3.12561 -0.00154 0.00166 -3.12549 -0.00301 3.14156 -3.12968 0.01489 0.00326 -3.14134 3.13024 -0.01436 0.00791 -3.13660 -3.13933 -0.00065 -0.00803 3.13654 3.13943 0.00081 -3.13930 0.00299 -0.00339 3.13890 0.00006 0.00008 -0.00014 0.00006 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00003 0.00002 -0.00007 -0.00003 0.00000 0.00004 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00043 0.00022 -0.00025 0.00012 -0.00001 0.00007 -0.00003 -0.00007 -0.00008 -0.00004 -0.00001 -0.00002 0.00001 -0.00004 -0.00002 -0.00004 -0.00008 -0.00002 -0.00003 0.00037 0.00008 -0.00045 -0.00022 0.00003 0.00015 0.00025 0.00004 -0.00001 -0.00009 0.00010 -0.00004 -0.00004 0.00009 -0.00006 0.00006 0.00000 0.00005 0.00002 -0.00006 -0.00002 0.00004 -0.00001 -0.00001 -0.00004 0.00005 -0.00009 0.00002 0.00008 -0.00037 -0.00044 -0.00043 -0.00195 -0.00216 -0.00173 -0.00194 -0.00187 -0.00209 0.00005 -0.00007 -0.00018 -0.00007 0.00005 0.00016 0.00025 0.00022 0.00002 -0.00001 -0.00009 -0.00002 -0.00020 -0.00013 -0.00005 -0.00004 -0.00001 0.00000 0.00006 -0.00001 0.00008 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00012 -0.00024 -0.00010 -0.00023 0.00005 0.00001 -0.00011 0.00013 0.00000 -0.00002 0.00001 0.00005 0.00001 0.00002 0.00004 0.00001 0.00001 0.00002 0.00000 0.00003 0.00002 0.00002 0.00002 -0.00007 0.00005 -0.00007 -0.00003 -0.00007 0.00017 -0.00011 -0.00012 -0.00003 0.00007 -0.00005 0.00001 0.00006 -0.00007 0.00004 0.00007 -0.00011 -0.00004 0.00002 0.00003 0.00003 -0.00008 0.00005 0.00001 -0.00002 0.00000 0.00011 -0.00008 -0.00003 -0.00021 -0.00016 -0.00033 -0.00031 -0.00017 -0.00043 -0.00029 -0.00037 -0.00024 -0.00007 0.00009 -0.00001 0.00015 -0.00015 0.00001 -0.00011 -0.00010 0.00003 0.00004 0.00020 0.00005 0.00004 -0.00011 0.00003 -0.00005 0.00002 -0.00006 -0.00015 0.00000 -0.00012 0.00003 0.00003 0.00011 0.00000 0.00008 -0.00014 0.00002 -0.00012 0.00005 0.00048 0.00024 -0.00037 0.00025 -0.00001 0.00005 -0.00002 -0.00002 -0.00006 -0.00002 0.00003 -0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00007 0.00000 0.00000 0.00030 0.00013 -0.00052 -0.00024 -0.00004 0.00032 0.00013 -0.00008 -0.00004 -0.00001 0.00005 -0.00003 0.00002 0.00001 -0.00003 0.00013 -0.00010 0.00000 0.00003 -0.00003 0.00001 -0.00005 0.00004 0.00000 -0.00005 0.00005 0.00002 -0.00006 0.00004 -0.00058 -0.00060 -0.00077 -0.00225 -0.00233 -0.00215 -0.00223 -0.00225 -0.00232 -0.00002 0.00002 -0.00019 0.00008 -0.00010 0.00017 0.00014 0.00012 0.00006 0.00003 0.00012 0.00003 -0.00016 -0.00024 -0.00002 -0.00009 0.00001 -0.00007 -0.00009 0.00000 -0.00004 0.00004 0.00004 0.00011 -0.00001 0.00006 -0.00026 -0.00022 -0.00022 -0.00018 3.50812 3.05580 3.05592 3.54992 1.89285 2.64514 1.87958 2.36730 2.65363 2.65232 2.66340 2.06749 2.66581 2.06759 2.68135 2.68039 2.82126 2.06788 2.06491 1.89868 1.89929 1.65831 2.10774 1.92357 1.92254 1.88148 1.90737 2.05530 2.05439 2.17338 2.04712 2.10902 2.12695 2.04949 2.10732 2.12628 2.10765 2.05334 2.12217 2.09583 2.11203 2.07532 2.09287 2.10546 2.08485 2.13409 1.96029 2.18880 1.15348 -1.17435 3.13164 -1.56889 1.58904 0.38824 -2.73701 2.75675 -0.36850 -0.00005 -3.14094 -3.12592 0.00119 -0.00189 3.12521 3.12575 -0.00142 0.00171 -3.12546 -0.00290 -3.14159 -3.12984 0.01465 0.00324 -3.14143 3.13025 -0.01443 0.00782 -3.13661 -3.13937 -0.00061 -0.00799 3.13665 3.13942 0.00088 -3.13956 0.00277 -0.00361 3.13872 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000139 0.000023 0.005126 0.001336 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.014524e-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 1 1 1 1 2 5 5 6 7 7 8 8 9 9 10 10 10 11 12 2 3 4 7 18 13 19 13 8 9 11 14 12 15 11 12 13 16 17 1.8562 1.6169 1.6173 1.8784 1.0017 1.3997 0.9946 1.2527 1.4043 1.4036 1.4094 1.0941 1.4107 1.0941 1.4189 1.4184 1.493 1.0943 1.0927 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 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 2 2 2 3 3 4 1 13 1 1 8 7 7 11 7 7 12 11 11 12 8 8 10 9 9 10 5 5 6 1 1 1 1 1 1 2 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 3 4 7 4 7 7 18 19 8 9 9 11 14 14 12 15 15 12 13 13 10 16 16 10 17 17 6 10 10 108.7692 108.8139 95.0437 120.7788 110.215 110.1354 107.7931 109.2889 117.762 117.7084 124.5223 117.2929 120.8371 121.8644 117.4287 120.7328 121.8332 120.7595 117.6461 121.5935 120.082 121.0131 118.9047 119.9129 120.6368 119.45 122.2736 112.3198 125.4066 -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|-DE/DX = 0.0|-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 3 4 7 2 2 3 3 4 4 19 19 1 1 9 9 1 1 8 8 7 7 14 14 7 7 15 15 12 12 13 13 11 11 13 13 11 11 12 1 1 1 1 1 1 1 1 1 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 2 2 2 7 7 7 7 7 7 13 13 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 13 13 13 18 18 18 8 9 8 9 8 9 6 10 11 14 11 14 12 15 12 15 10 16 10 16 10 17 10 17 8 16 8 16 9 17 9 17 5 6 5 66.1228 -67.2508 179.4737 -89.762 91.1791 22.3679 -156.691 158.0786 -20.9803 -0.0019 -179.9633 -179.091 0.0632 -0.1022 179.052 179.0842 -0.0882 0.0949 -179.0774 -0.1725 -180.0019 -179.3174 0.8532 0.1869 -179.9856 179.3495 -0.823 0.4529 -179.7141 -179.8701 -0.0372 -0.4599 179.7106 179.8761 0.0466 -179.8685 0.1715 -0.1945 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 196.1368999999999 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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 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 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 0.74092 1.22756 0.97482 1.00657 1.16785 0.34841 1.80056 1.80134 1.79697 0.20788 0.20658 0.20881 0.76247 0.77323 0.71101 0.44843 0.22102 0.41346 1.13234 0.85941 0.94021 0.94531 1.27802 1.17466 1.01094 0.53591 0.40984 0.29222 1.13256 0.85902 0.96096 1.01088 1.21803 1.01100 1.17283 0.44477 0.31156 0.41390 1.13259 0.85898 0.96524 1.01721 1.23841 1.00913 1.14578 0.45006 0.30156 0.40089 1.13227 0.85946 0.94903 0.87299 1.06903 1.14533 1.26663 0.27172 0.34948 0.50993 1.13250 0.85918 0.97467 0.85079 1.23337 1.14236 1.01248 0.35940 0.29971 0.36770 1.17425 0.81388 0.75276 0.54802 0.86084 0.96381 0.84311 -0.06335 0.04530 0.25172 1.17435 0.81401 0.75418 0.52775 0.93561 0.94704 0.74928 -0.01961 0.11538 0.21894 1.17436 0.81399 0.75533 0.53802 0.93614 0.95098 0.74064 -0.03214 0.12644 0.20034 1.17430 0.81390 0.76353 0.40007 0.90734 0.94722 0.78998 -0.06520 -0.23095 0.22598 1.17436 0.81397 0.75608 0.55588 0.93049 0.95899 0.73607 0.06639 0.14395 0.20258 1.17437 0.81396 0.75660 0.55835 0.93351 0.95933 0.73284 0.01899 0.14243 0.20963 1.17452 0.81386 0.80930 0.16948 0.93732 0.81099 0.74266 0.14440 0.10039 0.16769 0.51236 0.19879 0.51122 0.19848 0.51184 0.19998 0.51217 0.19465 0.47004 0.12975 0.47413 0.12952 -4.6195 -0.1150 -2.6158 5.3100 -97.9003 -81.0594 -81.7949 13.6073 -7.7173 -3.7176 -10.9821 5.8588 5.1233 13.6073 -7.7173 -3.7176 -192.9519 0.6594 -6.4625 -32.4677 -34.8469 -21.4210 -22.4099 8.2696 -7.2208 -12.4216 -3396.6801 -490.8619 -179.3719 272.9968 -47.9623 -0.8733 -0.2572 -16.6078 -14.6182 -727.3628 -599.5978 -124.7078 -33.2521 -24.0670 18.5551 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:11,12,8,9,10,7,13,5,6,2,3,4,1/E:(1,2)(3,4)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1,11.1,12.1/rA:19SOO1O1OO1C3C3C3C3C3C3C3HHHHHH/rB:s1;s1;s1;;;s1;s7;s7;;s8s10;s9s10;s5s6s10;s8;s9;s11;s12;s2;s5;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 1.856160 0.000000 1.616936 2.826868 0.000000 1.617315 2.827949 2.811869 0.000000 6.821969 7.242361 7.746904 7.286373 0.000000 6.912492 7.323421 7.408929 7.811624 2.324034 0.000000 1.878403 2.754411 2.870869 2.869788 4.985786 5.066584 0.000000 2.820945 3.494355 3.148796 4.110266 4.853638 4.295497 1.404271 0.000000 2.819596 3.509424 4.105608 3.140153 4.179685 4.888829 1.403559 2.485150 0.000000 4.642919 5.162098 5.415287 5.412538 2.403227 2.442450 2.764608 2.450413 2.448987 0.000000 4.129569 4.673296 4.538112 5.244445 3.702675 2.886833 2.402800 1.409399 2.847594 1.418921 0.000000 4.130777 4.686478 5.244271 4.532319 2.769012 3.707042 2.405020 2.850807 1.410680 1.418405 2.466546 0.000000 6.135206 6.578993 6.849242 6.867703 1.399719 1.252733 4.256990 3.795270 3.828290 1.492984 2.491642 2.541596 0.000000 2.930579 3.554836 2.699820 4.418397 5.842106 4.981903 2.178086 1.094072 3.465918 3.454377 2.193504 3.944430 4.683746 0.000000 2.926692 3.579127 4.408131 2.682583 4.845730 5.862717 2.176390 3.465339 1.094131 3.453232 3.941245 2.194388 4.731488 4.351257 0.000000 5.005374 5.478739 5.158801 6.226461 4.041096 2.547774 3.409841 2.184747 3.941489 2.170665 1.094279 3.447449 2.665652 2.550834 5.035305 0.000000 5.000000 5.491703 6.219133 5.142388 2.401536 4.008127 3.407594 3.943307 2.180608 2.174840 3.449925 1.092703 2.756467 5.037039 2.544670 4.337138 0.000000 2.363247 1.001657 3.044210 3.054009 8.231467 8.313202 3.660122 4.390239 4.408395 6.154162 5.627234 5.643187 7.578363 4.309088 4.339743 6.398566 6.415892 0.000000 7.785542 8.178576 8.656868 8.276586 0.994642 2.400214 5.933904 5.692042 5.171524 3.263497 4.445268 3.761060 1.966803 6.628684 5.835414 4.592042 3.360830 9.172421 0.000000 1.8846884 0.3197817 0.2950685 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= 145 145 146 146 146 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 4465 NPrTT= 22868 LenC2= 4008 LenP2D= 13561. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 7.76D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 145 145 145 145 145 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1042.88109222362 -1042.72809998785 0.152992235772 -1043.24138374465 -0.513283756798 -1043.28842880488 -0.047045060234 -1043.41949266510 -0.131063860225 -1043.44000071563 -0.020508050526 -1043.44592606443 -0.005925348803 -1043.44639417854 -0.000468114104 -1043.44642881985 -0.000034641309 -1043.44643226539 -0.000003445540 -1043.44643293462 -0.000000669238 -1043.44644686761 -0.000013932982 -1043.44644708426 -0.000000216655 -1043.44644695516 0.000000129100 -1043.44644713745 -0.000000182284 -1043.44644714393 -0.000000006481 -1043.44644714444 -0.000000000514 -1043.44644714451 -0.000000000075 -1043.44644714452 -0.000000000003 -1043.44644714 19 1.041477521937e+03 -4.265751820489e+03 1.276857702595e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942763. IVT= 87888 IEndB= 87888 NGot= 939524096 MDV= 875302734 LenX= 875302734 LenY= 875279793 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.81746041e+00 -4.52293173e-02 -1.02915115e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 8 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.067919588 0.002026483 -0.029414323 0.021989577 -0.013308916 -0.082766460 0.053039498 0.146887286 0.066061058 0.050686424 -0.142419494 0.055923457 -0.000657108 -0.028454199 -0.000145147 -0.016526421 0.026492929 -0.000290908 -0.048879948 -0.000178072 -0.007839521 0.003204569 0.012723359 -0.002059825 0.004274747 -0.011764617 -0.000847149 0.002448941 -0.004949433 0.000074654 0.002411719 0.012668097 0.000517742 0.008883474 -0.014040634 0.000670237 -0.002655393 0.004172485 -0.000019856 0.005409478 0.004096100 0.002161806 0.005985618 -0.003401555 0.001262652 -0.005971493 0.002237734 0.000027192 -0.006725535 -0.000327258 -0.000083940 0.001255382 0.005477044 -0.003128764 -0.010253942 0.002062661 -0.000102906 0.146887286 0.035818880 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1043.52374292213 -1043.52385007574 -0.000107153615 -1043.52384499949 0.000005076258 -1043.52385104699 -0.000006047501 -1043.52389551706 -0.000044470072 -1043.52389436098 0.000001156075 -1043.52389575636 -0.000001395379 -1043.52389567697 0.000000079397 -1043.52389578316 -0.000000106193 -1043.52389579158 -0.000000008425 -1043.52389579230 -0.000000000713 -1043.52389579246 -0.000000000166 -1043.52389579246 0.000000000006 -1043.52389579246 0.000000000001 -1043.52389579 14 1.039632659585e+03 -4.188948817485e+03 1.240161741826e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942763. IVT= 87888 IEndB= 87888 NGot= 939524096 MDV= 875302734 LenX= 875302734 LenY= 875279793 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 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 -88.333821 -18.834894 -18.815359 -18.797900 -18.797882 -18.790413 -10.064272 -9.992303 -9.968278 -9.961641 -9.961592 -9.956620 -9.956088 -7.924383 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0.00001 -0.00248 -0.00998 -0.00375 -0.01104 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 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 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 0.74108 1.22732 0.97821 1.00471 1.16507 0.53893 1.79841 1.79664 1.79477 0.20900 0.20760 0.21024 0.71687 0.71145 0.65807 0.51359 0.25703 0.47419 1.13266 0.85919 0.96530 0.95920 1.06606 1.33413 0.93671 0.36777 0.57674 0.36845 1.13289 0.85884 0.98527 1.01273 1.20832 0.91449 1.13123 0.48098 0.33142 0.43968 1.13289 0.85884 0.98526 1.01250 1.19942 0.90173 1.15296 0.47661 0.32461 0.45162 1.13235 0.85939 0.95267 0.89127 1.05423 1.12689 1.26672 0.27481 0.36045 0.51605 1.13255 0.85913 0.97780 0.85776 1.22732 1.12905 1.01389 0.36249 0.30116 0.37290 1.17447 0.81388 0.75654 0.57916 0.76857 0.95908 0.83711 -0.05712 -0.04092 0.24755 1.17438 0.81405 0.75645 0.54738 0.92520 0.94276 0.74801 -0.00832 0.11531 0.20699 1.17438 0.81404 0.75595 0.54803 0.92826 0.94003 0.74748 0.00088 0.10500 0.20820 1.17437 0.81398 0.75961 0.44259 0.88701 0.93303 0.78521 -0.07200 -0.22425 0.23229 1.17441 0.81400 0.75729 0.56908 0.92278 0.94866 0.73025 0.06534 0.13269 0.20979 1.17441 0.81400 0.75706 0.56951 0.92006 0.95121 0.73121 0.02469 0.14322 0.21293 1.17463 0.81389 0.80805 0.22356 0.91940 0.79770 0.72674 0.13966 0.09296 0.17361 0.50554 0.20418 0.50558 0.20483 0.50737 0.20532 0.50868 0.20113 0.47270 0.14052 0.46992 0.13626 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S O O O O O C C C C C C C H H H H H H 0.996839 -0.566208 -0.495866 -0.496435 -0.434846 -0.234048 -0.038332 -0.222214 -0.222258 0.268173 -0.324277 -0.298305 0.129797 0.290282 0.289592 0.287307 0.290199 0.386777 0.393823 0.00000 -1.09301294e+00 -5.36040574e-01 -5.67534712e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7782 -1.3625 -1.4425 3.4140 -83.1059 -82.7407 -85.3066 8.7083 -9.4253 -0.2838 0.6118 0.9770 -1.5888 8.7083 -9.4253 -0.2838 -104.8962 -10.2435 4.1331 -35.2223 -47.5103 -50.6007 -17.4582 -3.0625 -2.6718 -2.3591 -3143.6718 -532.4219 -231.6471 223.9425 -206.0328 -47.4573 -3.3529 5.2056 -5.2515 -785.0563 -587.6819 -143.2565 -13.8835 -6.8881 -15.6792 0 -1043.5238958 4.733E-9 4.133E-5 0.4548637,0.7264073,-1.181271,6.4744223,-7.0074826,-0.211017 C01 [X(C7H6O5S1)] -1.0930129 -0.5360406 -0.5675347 @ 0.000075423 -0.000210771 0.000059918 -0.000011251 -0.000001061 -0.000056283 0.000026424 0.000063626 0.000044215 -0.000029424 0.000138861 -0.000028763 0.000007123 -0.000011205 -0.000001746 -0.000000648 0.000002290 0.000000519 -0.000079060 0.000021948 -0.000027874 0.000035344 -0.000008171 0.000019741 0.000026914 0.000013219 -0.000001762 -0.000011458 0.000006717 0.000001293 -0.000024105 -0.000019415 -0.000011572 -0.000013016 0.000002272 0.000002739 0.000005686 -0.000002660 0.000013149 -0.000010736 0.000002142 -0.000005397 -0.000010804 -0.000004655 -0.000003356 0.000007272 0.000003997 0.000002523 0.000008251 -0.000005396 -0.000001562 -0.000007740 0.000007129 -0.000008783 0.000005807 0.000001133 0.000003002 196.1368999999999 AuxInfo=1/0/N:11,12,8,9,10,7,13,5,6,2,3,4,1/E:(1,2)(3,4)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1,11.1,12.1/rA:19SOO1O1OO1C3C3C3C3C3C3C3HHHHHH/rB:s1;s1;s1;;;s1;s7;s7;;s8s10;s9s10;s5s6s10;s8;s9;s11;s12;s2;s5;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000069469 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C7H6O5S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.1368999999999 0 1 AuxInfo=1/0/N:11,12,8,9,10,7,13,5,6,2,3,4,1/E:(1,2)(3,4)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1,11.1,12.1/rA:19SOO1O1OO1C3C3C3C3C3C3C3HHHHHH/rB:s1;s1;s1;;;s1;s7;s7;;s8s10;s9s10;s5s6s10;s8;s9;s11;s12;s2;s5;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13622.inp" -scrdir="/scratch/" chk=000069469-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 000069469 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 16 16 16 16 16 12 12 12 12 12 12 12 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 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000207 0.000047 0.036123 0.010777 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.299704e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 865.6304999634 150 348 150 52 52 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 19 19 19 1.00e+00 60 F 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:11,12,8,9,10,7,13,5,6,2,3,4,1/E:(1,2)(3,4)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1,11.1,12.1/rA:19SOO1O1OO1C3C3C3C3C3C3C3HHHHHH/rB:s1;s1;s1;;;s1;s7;s7;;s8s10;s9s10;s5s6s10;s8;s9;s11;s12;s2;s5;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 1.856160 0.000000 1.616935 2.826867 0.000000 1.617315 2.827950 2.811869 0.000000 6.821969 7.242360 7.746905 7.286373 0.000000 6.912492 7.323421 7.408929 7.811624 2.324034 0.000000 1.878403 2.754411 2.870869 2.869789 4.985786 5.066584 0.000000 2.820945 3.494354 3.148796 4.110266 4.853638 4.295497 1.404271 0.000000 2.819597 3.509423 4.105608 3.140153 4.179684 4.888829 1.403559 2.485150 0.000000 4.642919 5.162097 5.415287 5.412538 2.403227 2.442451 2.764607 2.450413 2.448986 0.000000 4.129569 4.673296 4.538113 5.244445 3.702675 2.886833 2.402800 1.409399 2.847594 1.418921 0.000000 4.130778 4.686478 5.244271 4.532319 2.769012 3.707042 2.405020 2.850807 1.410680 1.418404 2.466545 0.000000 6.135207 6.578993 6.849243 6.867703 1.399719 1.252733 4.256990 3.795271 3.828290 1.492985 2.491643 2.541596 0.000000 2.930579 3.554836 2.699820 4.418398 5.842106 4.981903 2.178086 1.094072 3.465918 3.454376 2.193504 3.944430 4.683747 0.000000 2.926693 3.579128 4.408131 2.682583 4.845730 5.862717 2.176390 3.465339 1.094131 3.453231 3.941245 2.194388 4.731488 4.351258 0.000000 5.005374 5.478739 5.158801 6.226461 4.041097 2.547775 3.409840 2.184747 3.941488 2.170665 1.094279 3.447449 2.665653 2.550833 5.035305 0.000000 5.000000 5.491703 6.219133 5.142388 2.401536 4.008127 3.407594 3.943308 2.180608 2.174840 3.449925 1.092703 2.756467 5.037040 2.544670 4.337138 0.000000 2.363247 1.001658 3.044210 3.054010 8.231467 8.313202 3.660122 4.390238 4.408395 6.154162 5.627234 5.643187 7.578364 4.309088 4.339744 6.398565 6.415893 0.000000 7.785542 8.178576 8.656868 8.276586 0.994643 2.400214 5.933905 5.692043 5.171524 3.263498 4.445268 3.761060 1.966803 6.628684 5.835414 4.592042 3.360831 9.172422 0.000000 C7H6O5S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.1368999999999 AuxInfo=1/0/N:11,12,8,9,10,7,13,5,6,2,3,4,1/E:(1,2)(3,4)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1,11.1,12.1/rA:19SOO1O1OO1C3C3C3C3C3C3C3HHHHHH/rB:s1;s1;s1;;;s1;s7;s7;;s8s10;s9s10;s5s6s10;s8;s9;s11;s12;s2;s5;/rC:;;;;;;;;;;;;;;;;;;; 1.8846883 0.3197817 0.2950684 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= 4465 NPrTT= 22868 LenC2= 4008 LenP2D= 13561. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 7.76D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 144 145 145 145 145 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1042.90832037056 -1042.49592279583 0.412397574723 -1042.88073450555 -0.384811709715 -1042.24347122023 0.637263285315 -1043.50552828224 -1.262057062007 -1043.47109951370 0.034428768538 -1043.44963112559 0.021468388109 -1043.51988184470 -0.070250719107 -1043.52371713930 -0.003835294607 -1043.52383647928 -0.000119339980 -1043.52385455287 -0.000018073582 -1043.52385714905 -0.000002596186 -1043.52389179319 -0.000034644134 -1043.52389159154 0.000000201643 -1043.52389189935 -0.000000307811 -1043.52389197433 -0.000000074974 -1043.52389206713 -0.000000092800 -1043.52389207557 -0.000000008440 -1043.52389207647 -0.000000000904 -1043.52389207667 -0.000000000201 -1043.52389207668 -0.000000000004 -1043.52389207669 -0.000000000013 -1043.52389208 22 1.039632652265e+03 -4.188948735465e+03 1.240161691161e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943007. IVT= 88132 IEndB= 88132 NGot= 939524096 MDV= 875302490 LenX= 875302490 LenY= 875279549 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= 11325 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65860755. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 8.49D-15 1.67D-09 XBig12= 3.51D+02 8.19D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 8.49D-15 1.67D-09 XBig12= 2.64D+02 3.81D+00. 57 vectors produced by pass 2 Test12= 8.49D-15 1.67D-09 XBig12= 7.56D-01 1.49D-01. 57 vectors produced by pass 3 Test12= 8.49D-15 1.67D-09 XBig12= 7.68D-04 5.05D-03. 53 vectors produced by pass 4 Test12= 8.49D-15 1.67D-09 XBig12= 3.92D-07 8.78D-05. 15 vectors produced by pass 5 Test12= 8.49D-15 1.67D-09 XBig12= 2.71D-11 4.96D-07. 3 vectors produced by pass 6 Test12= 8.49D-15 1.67D-09 XBig12= 6.34D-15 1.00D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 299 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 174.145 1.061 115.737 1.050 0.028 64.834 297.429 11.319 326.213 18.306 0.195 145.872 (Enter /mnt/data/applications/G09/g09/l716.exe) PT651S Sat Jun 3 12:04:35 2017 -88.33382 -18.83489 -18.81536 -18.79790 -18.79788 -18.79042 -10.06427 -9.99230 -9.96828 -9.96164 -9.96159 -9.95662 -9.95609 -7.92438 -5.94396 -5.94310 -5.94148 -1.04098 -1.01707 -0.96081 -0.93110 -0.91407 -0.83735 -0.75795 -0.72981 -0.68045 -0.61960 -0.60135 -0.56374 -0.52133 -0.49673 -0.48269 -0.46078 -0.44307 -0.43174 -0.42706 -0.42615 -0.41959 -0.39792 -0.37632 -0.37300 -0.36380 -0.34879 -0.30174 -0.29904 -0.29081 -0.28307 -0.27655 -0.27321 -0.27054 -0.25943 -0.25895 -0.13825 -0.12296 -0.08477 -0.07193 -0.03020 -0.01346 0.00118 0.01946 0.03899 0.06947 0.07671 0.11705 0.12479 0.13124 0.13607 0.16417 0.17768 0.19244 0.22767 0.22837 0.24752 0.26443 0.28148 0.29651 0.29963 0.31204 0.32332 0.34324 0.35091 0.35141 0.36637 0.36860 0.37905 0.38503 0.39619 0.40605 0.42870 0.45023 0.46537 0.46856 0.50393 0.51030 0.56725 0.57869 0.58022 0.58504 0.58733 0.59667 0.62179 0.63279 0.65137 0.67162 0.69035 0.71047 0.73839 0.74057 0.76667 0.78552 0.79164 0.80017 0.80937 0.81931 0.82744 0.86017 0.90587 0.92084 0.93905 0.97317 1.01265 1.02189 1.05593 1.09031 1.16963 1.22136 1.28296 1.31846 1.37187 1.42706 1.55471 1.57425 1.69616 4.99250 5.03434 5.06621 7.28811 22.21917 22.43177 22.52300 22.52807 22.60373 22.67315 22.73192 41.34083 41.39531 41.43371 41.43604 41.51703 191.51939 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S O O O O O C C C C C C C H H H H H H 0.996835 -0.566214 -0.495852 -0.496459 -0.434831 -0.234044 -0.038244 -0.222201 -0.222335 0.268106 -0.324207 -0.298330 0.129787 0.290292 0.289595 0.287302 0.290199 0.386779 0.393822 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 0.996835 -0.179435 -0.495852 -0.496459 -0.041009 -0.234044 -0.038244 0.068091 0.067260 0.268106 -0.036904 -0.008130 0.129787 0.00000 1.10057412e+00 -5.15883694e-01 5.71501208e-01 1.74144751e+02 1.06097603e+00 1.15737496e+02 1.05022037e+00 2.76024145e-02 6.48338042e+01 -7.8004 -5.8067 -0.0016 -0.0015 -0.0007 6.9748 31.0291 61.5611 72.6058 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 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 30.9016 61.5582 72.6026 110.9421 148.8691 167.0427 201.5747 203.9604 270.8909 277.5145 336.5577 359.5433 374.1269 407.9511 460.7713 480.6541 492.2817 555.7212 600.5424 615.4762 616.1970 683.8566 746.7519 758.9941 835.6156 860.6746 875.6888 968.4669 991.7473 995.7996 1004.8080 1021.8587 1043.9948 1056.4949 1113.3637 1147.3973 1183.9343 1292.3540 1324.9249 1391.0766 1397.4529 1467.2754 1589.8376 1596.8059 1647.6997 3160.3178 3163.8047 3176.7667 3189.0743 3480.8692 3533.5275 6.7138 7.5682 6.3114 9.1924 7.0918 1.6791 4.0771 9.1521 6.8582 3.6457 8.6883 9.6238 10.0226 2.8427 7.1562 3.8387 6.8792 9.5854 1.3037 7.0447 4.7578 3.5113 5.2129 3.9679 13.2296 1.2427 1.6159 17.4149 5.4227 1.4099 1.3822 4.5788 1.4033 1.7135 1.3421 1.7694 1.1771 1.2787 2.6444 4.5325 5.0067 2.3427 7.6984 6.3858 9.0864 1.0891 1.0907 1.0975 1.0963 1.0661 1.0643 0.0038 0.0169 0.0196 0.0667 0.0926 0.0276 0.0976 0.2243 0.2965 0.1654 0.5798 0.7330 0.8266 0.2787 0.8952 0.5225 0.9822 1.7441 0.2770 1.5723 1.0644 0.9675 1.7127 1.3467 5.4426 0.5424 0.7301 9.6237 3.1424 0.8237 0.8222 2.8170 0.9011 1.1269 0.9802 1.3725 0.9722 1.2583 2.7351 5.1677 5.7607 2.9715 11.4645 9.5933 14.5344 6.4089 6.4323 6.5258 6.5690 7.6110 7.8297 1.7836 0.5036 1.2047 1.0069 0.8435 51.9602 13.2852 6.0154 14.4319 66.0147 5.1089 3.1578 77.2953 0.3199 9.5909 16.6673 8.6517 193.1514 55.6753 0.3098 82.0739 94.5828 18.3762 11.9939 77.5295 0.8419 48.7750 105.4302 49.6985 2.7393 0.1922 221.8884 39.5603 48.8701 2.4384 91.0822 6.2245 4.1567 93.9630 36.9076 9.5855 5.7736 12.7376 22.5006 251.3760 3.0555 2.7248 0.6061 0.1674 49.9359 59.6195 16 8 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 0.00 0.02 0.00 0.01 -0.29 0.01 0.01 0.12 0.21 -0.02 0.11 -0.21 -0.01 0.00 0.23 0.01 0.00 -0.22 0.00 0.01 0.00 0.01 0.01 -0.17 -0.01 0.01 0.16 0.00 0.01 -0.01 0.01 0.01 -0.18 -0.01 0.01 0.16 0.00 0.00 -0.02 0.01 0.01 -0.28 -0.01 0.01 0.27 0.01 0.01 -0.31 -0.01 0.01 0.29 0.01 -0.46 0.01 -0.01 0.00 0.21 -0.01 0.00 0.02 0.32 0.01 0.06 -0.12 0.00 0.11 -0.11 0.00 0.12 -0.02 0.00 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