Gaussian 09 GINC-KIMIK2132 CBGUSER 000092567 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 199.59109999999993 0 1 AuxInfo=1/0/N:12,10,11,8,7,9,6,1,3,4,5,2/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:19ClSOO1O1C3C3C3C3C3C3CHHHHHHH/rB:;s2;s2;s2;s2;;s6s7;s1s6;s7;s9s10;s7;s8;s10;s11;s12;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6533.inp" -scrdir="/scratch/" chk=000092567.chk nprocshared=8 mem=31GB #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 000092567 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 32 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 31.9720718 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 3 0 0 0 0 0 0 0 0 0 0 0 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 (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 2 2 2 2 3 6 6 7 7 7 8 9 10 10 11 12 12 12 9 3 4 5 6 19 8 9 8 10 12 13 11 11 14 15 16 17 18 1.7268 1.6333 1.4537 1.4527 1.7526 0.9862 1.395 1.3949 1.395 1.395 1.4911 1.0863 1.3949 1.3951 1.0867 1.0871 1.0953 1.0953 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 2 2 2 8 8 8 10 6 6 7 1 1 6 7 7 11 9 9 10 7 7 7 16 16 17 2 2 2 2 2 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 4 5 6 5 6 6 19 8 9 9 10 12 12 7 13 13 6 11 11 11 14 14 10 15 15 16 17 18 17 18 18 107.1428 108.2644 105.0008 120.9312 107.7453 106.6981 115.4104 117.9926 122.0155 119.9919 119.9881 120.0276 119.9842 120.0113 121.4246 118.5641 121.8081 118.1844 120.0074 120.0039 120.7389 119.2571 119.9973 120.9466 119.0561 110.9267 111.4139 110.0769 106.9944 108.8325 108.4933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 6 3 3 4 4 5 5 2 2 9 9 2 2 8 8 10 10 12 12 8 8 12 12 8 8 8 10 10 10 1 1 6 6 7 7 14 14 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 3 3 3 6 6 6 6 6 6 8 8 8 8 9 9 9 9 8 8 8 8 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 19 19 19 8 9 8 9 8 9 7 13 7 13 1 11 1 11 6 13 6 13 11 14 11 14 16 17 18 16 17 18 10 15 10 15 9 15 9 15 -52.5106 175.5578 61.8744 -110.0042 70.0058 3.959 -176.031 135.2164 -44.7736 -179.9762 0.0528 0.014 -179.957 -0.0547 -179.9958 179.9555 0.0144 -0.0331 179.9388 179.9725 -0.0557 0.0237 179.8972 -179.9819 -0.1084 37.2031 156.2869 -83.3091 -142.7914 -23.7075 96.6965 -179.967 0.0688 -0.0238 -179.988 0.0047 179.9697 -179.8706 0.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 99 114 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= 22007 LenC2= 4106 LenP2D= 13624. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 5.84D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.00885 0.00948 0.01638 0.01708 0.02072 0.02154 0.02155 0.02156 0.02161 0.02227 0.02420 0.07179 0.07313 0.08532 0.09938 0.11614 0.13332 0.15911 0.16000 0.16001 0.16005 0.16052 0.16153 0.16858 0.17776 0.22046 0.22882 0.24311 0.24768 0.25123 0.25646 0.26509 0.27912 0.30517 0.34072 0.34209 0.34276 0.34685 0.35170 0.35247 0.35648 0.42285 0.43063 0.46364 0.46477 0.47188 0.50097 0.51224 0.72111 0.91753 RFO step: Lambda=-3.62259324D-08. 1 2 0.00021652 0.00000005 0.00000029 0.00000029 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 A30 A31 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 3.41300 3.49865 3.05421 3.05306 3.57242 1.89265 2.65509 2.65649 2.67671 2.68112 2.86557 2.07137 2.66605 2.66692 2.07080 2.06730 2.08472 2.08539 2.09182 1.90614 1.89229 1.67685 2.08153 1.87266 1.99039 1.86507 1.99957 2.14766 2.13594 2.05725 2.10642 2.11941 2.09188 2.07328 2.11803 2.14948 2.07177 2.06192 2.12499 2.08403 2.07416 2.09434 2.08113 2.10769 1.94716 1.94513 1.93433 1.88741 1.87262 1.87394 1.65094 -0.64291 -2.69990 -1.96235 1.18579 -0.00199 -3.13705 2.34349 -0.79156 -3.12454 0.01709 0.01056 -3.13099 -0.02098 3.12732 3.12765 -0.00723 -0.00900 3.13256 3.11735 -0.02428 0.00477 -3.13483 -3.12146 0.02212 0.52736 2.63909 -1.55820 -2.63003 -0.51829 1.56760 -3.13249 0.00188 0.00269 3.13707 -0.00166 -3.13592 3.13795 0.00369 0.00005 0.00004 0.00002 0.00002 0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00003 0.00003 -0.00002 -0.00003 0.00002 0.00000 0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00004 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00017 -0.00002 -0.00003 -0.00002 0.00005 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00003 -0.00001 -0.00003 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00006 -0.00012 0.00020 0.00033 -0.00016 -0.00022 0.00016 0.00001 0.00006 -0.00007 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00009 0.00010 0.00000 0.00000 0.00000 -0.00005 0.00005 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00096 -0.00125 -0.00106 -0.00011 -0.00016 -0.00013 -0.00018 -0.00001 -0.00006 -0.00006 -0.00007 -0.00001 -0.00001 -0.00014 0.00009 -0.00020 0.00003 0.00000 0.00000 0.00007 0.00007 -0.00002 0.00001 -0.00009 -0.00005 0.00002 0.00002 0.00003 0.00009 0.00009 0.00009 0.00017 0.00015 -0.00005 -0.00007 0.00005 0.00006 0.00001 0.00003 0.00012 0.00021 0.00007 0.00003 0.00002 -0.00001 0.00000 -0.00003 -0.00002 0.00001 0.00003 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00013 0.00018 -0.00001 -0.00002 0.00007 -0.00009 -0.00008 0.00001 0.00003 -0.00003 0.00003 -0.00002 -0.00001 0.00000 0.00005 -0.00005 0.00002 -0.00008 0.00006 -0.00003 0.00000 0.00003 -0.00003 0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00002 0.00059 0.00057 0.00062 0.00006 -0.00002 -0.00007 -0.00015 -0.00011 -0.00019 -0.00012 -0.00003 -0.00004 0.00005 -0.00014 0.00024 -0.00023 0.00015 -0.00005 -0.00014 0.00002 -0.00007 0.00002 0.00010 -0.00005 0.00002 -0.00002 -0.00006 -0.00004 0.00006 0.00002 0.00003 0.00019 0.00018 -0.00017 -0.00019 0.00009 0.00010 0.00002 0.00003 0.00029 0.00019 0.00003 0.00000 0.00006 -0.00003 0.00001 -0.00005 -0.00003 0.00000 0.00000 -0.00001 -0.00003 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00019 0.00005 0.00019 0.00031 -0.00009 -0.00031 0.00008 0.00001 0.00009 -0.00010 0.00007 -0.00003 -0.00004 0.00000 0.00005 -0.00005 0.00002 -0.00018 0.00016 -0.00003 0.00000 0.00003 -0.00009 0.00006 0.00003 0.00000 -0.00001 -0.00002 -0.00003 0.00002 0.00002 -0.00038 -0.00068 -0.00044 -0.00005 -0.00018 -0.00020 -0.00034 -0.00011 -0.00025 -0.00018 -0.00010 -0.00004 0.00004 -0.00028 0.00033 -0.00043 0.00018 -0.00005 -0.00014 0.00009 0.00000 0.00000 0.00011 -0.00014 -0.00003 0.00000 -0.00003 -0.00002 0.00015 0.00011 0.00013 0.00035 0.00033 -0.00023 -0.00025 0.00014 0.00017 0.00003 0.00006 3.41330 3.49885 3.05424 3.05307 3.57248 1.89262 2.65510 2.65645 2.67667 2.68112 2.86557 2.07136 2.66602 2.66693 2.07079 2.06728 2.08472 2.08539 2.09181 1.90595 1.89235 1.67705 2.08184 1.87257 1.99008 1.86515 1.99958 2.14775 2.13584 2.05732 2.10639 2.11937 2.09187 2.07333 2.11799 2.14949 2.07159 2.06208 2.12496 2.08403 2.07419 2.09426 2.08119 2.10771 1.94716 1.94512 1.93431 1.88738 1.87264 1.87396 1.65057 -0.64358 -2.70034 -1.96239 1.18560 -0.00219 -3.13738 2.34338 -0.79181 -3.12472 0.01699 0.01052 -3.13095 -0.02126 3.12765 3.12723 -0.00705 -0.00905 3.13242 3.11744 -0.02428 0.00477 -3.13472 -3.12160 0.02209 0.52736 2.63906 -1.55822 -2.62988 -0.51818 1.56772 -3.13214 0.00221 0.00247 3.13682 -0.00152 -3.13575 3.13799 0.00375 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000013 0.001014 0.000217 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.849390e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 2 2 2 3 6 6 7 7 7 8 9 10 10 11 12 12 12 9 3 4 5 6 19 8 9 8 10 12 13 11 11 14 15 16 17 18 1.8061 1.8514 1.6162 1.6156 1.8904 1.0015 1.405 1.4058 1.4165 1.4188 1.5164 1.0961 1.4108 1.4113 1.0958 1.094 1.1032 1.1035 1.1069 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 3 3 3 4 4 5 2 2 2 8 8 8 10 6 6 7 1 1 6 7 7 11 9 9 10 7 7 7 16 16 17 2 2 2 2 2 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 4 5 6 5 6 6 19 8 9 9 10 12 12 7 13 13 6 11 11 11 14 14 10 15 15 16 17 18 17 18 18 109.2139 108.4205 96.0766 119.2628 107.2956 114.0407 106.8608 114.5668 123.0517 122.3804 117.872 120.6888 121.4332 119.8556 118.79 121.3543 123.1559 118.7036 118.1394 121.7529 119.4062 118.8408 119.9971 119.2401 120.7615 111.5638 111.4478 110.8287 108.1405 107.2929 107.3689 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 6 3 3 4 4 5 5 2 2 9 9 2 2 8 8 10 10 12 12 8 8 12 12 8 8 8 10 10 10 1 1 6 6 7 7 14 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 3 3 3 6 6 6 6 6 6 8 8 8 8 9 9 9 9 8 8 8 8 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 19 19 19 8 9 8 9 8 9 7 13 7 13 1 11 1 11 6 13 6 13 11 14 11 14 16 17 18 16 17 18 10 15 10 15 9 15 9 94.5921 -36.8359 -154.693 -112.4341 67.9406 -0.1143 -179.7396 134.2722 -45.3531 -179.0229 0.9791 0.6053 -179.3927 -1.2022 179.1824 179.2013 -0.4141 -0.5156 179.4823 178.6109 -1.3911 0.273 -179.6127 -178.8467 1.2676 30.2153 151.209 -89.2783 -150.6897 -29.696 89.8168 -179.4787 0.1078 0.1542 179.7408 -0.0948 -179.675 179.7915 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 199.59109999999993 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5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74383 1.22401 0.97485 1.00914 1.09629 0.91777 1.79327 1.79295 1.80219 0.22731 0.22758 0.22724 0.81161 0.80531 0.91759 0.70373 0.71057 0.93803 0.74092 1.22756 0.97487 1.00654 1.16593 0.35077 1.80015 1.80093 1.79771 0.20795 0.20702 0.20853 0.75659 0.76577 0.72035 0.42813 0.26561 0.38928 1.13234 0.85941 0.94057 0.94387 1.21841 1.27465 0.97163 0.49675 0.50155 0.23462 1.13255 0.85903 0.96026 1.00798 1.23573 0.95012 1.22077 0.46747 0.25832 0.45484 1.13261 0.85896 0.96649 1.01900 1.18662 1.15017 1.05274 0.40829 0.39044 0.33580 1.17419 0.81382 0.74171 0.53995 0.87319 0.93276 0.87490 -0.00375 -0.09936 0.25626 1.17437 0.81400 0.76157 0.33946 0.92009 0.92563 0.75775 -0.21153 -0.20697 0.20399 1.17433 0.81392 0.75068 0.57184 0.91635 0.96325 0.75855 -0.00885 0.25903 0.21731 1.17433 0.81388 0.74424 0.67692 0.89024 0.88072 0.83378 0.00769 -0.06089 0.23259 1.17438 0.81400 0.75751 0.54202 0.94864 0.92587 0.75084 0.20479 0.06663 0.22841 1.17436 0.81403 0.75644 0.49228 0.90329 0.96007 0.76818 -0.09161 0.17340 0.21941 1.17414 0.81431 0.72507 0.72061 0.90543 0.91713 0.93798 0.17989 0.19568 0.23146 0.51056 0.18587 0.51806 0.22636 0.51377 0.21842 0.51249 0.25444 0.51336 0.25799 0.51019 0.24036 0.47044 0.13130 -6.8091 -0.1703 -2.9082 7.4061 -88.1555 -84.8500 -82.7708 -0.9173 -5.7028 -2.8962 -2.8967 0.4087 2.4880 -0.9173 -5.7028 -2.8962 -121.9815 4.7513 -13.2544 -40.8592 5.4357 -8.9076 -13.1778 18.9442 -4.1548 -6.1638 -1967.4009 -1117.4987 -179.0580 51.4936 -6.3518 14.3064 -8.1565 -30.3226 -13.2775 -503.4511 -378.1849 -218.7641 -4.6821 -6.8788 25.0288 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 199.59109999999993 AuxInfo=1/0/N:12,10,11,8,7,9,6,1,3,4,5,2/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:19ClSOO1O1C3C3C3C3C3C3CHHHHHHH/rB:;s2;s2;s2;s2;;s6s7;s1s6;s7;s9s10;s7;s8;s10;s11;s12;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.425500 0.000000 3.448933 1.851407 0.000000 4.993640 1.616219 2.830082 0.000000 3.328629 1.615610 2.815714 2.788393 0.000000 2.831122 1.890444 2.782532 2.828899 2.944906 0.000000 4.668930 4.132338 4.906837 4.367489 5.259025 2.441688 0.000000 4.144771 2.785032 3.734915 2.966974 4.031909 1.405013 1.416452 0.000000 1.806083 2.906667 3.359846 4.153414 3.480406 1.405756 2.863308 2.462864 0.000000 4.096185 4.666244 5.238437 5.308855 5.559731 2.779423 1.418789 2.428644 2.443962 0.000000 2.774863 4.198084 4.608929 5.234871 4.832360 2.416034 2.472268 2.824158 1.410811 1.411275 0.000000 6.185152 5.318399 6.129794 5.165443 6.517357 3.835818 1.516397 2.549171 4.379570 2.560547 3.864577 0.000000 4.989267 2.822819 3.883937 2.381597 4.177736 2.158455 2.196257 1.096120 3.438917 3.438023 3.919557 2.785272 0.000000 4.938970 5.761914 6.279306 6.359164 6.625944 3.875166 2.177276 3.424773 3.428865 1.095821 2.164374 2.768613 4.353747 0.000000 2.882206 5.072061 5.321589 6.236182 5.513008 3.408357 3.462931 3.918107 2.166784 2.183520 1.093969 4.742998 5.013422 2.499483 0.000000 6.681644 5.293264 6.031904 4.846138 6.635497 4.097801 2.178569 2.715022 4.898752 3.430619 4.618499 1.103186 2.544464 3.759775 5.569815 0.000000 6.666128 6.195392 6.811955 6.145792 7.407519 4.588867 2.177392 3.422891 4.896856 2.726697 4.118554 1.103543 3.779083 2.526671 4.825167 1.786870 0.000000 6.649714 5.729597 6.797360 5.505337 6.761072 4.326079 2.172210 3.074841 4.873993 3.090288 4.357658 1.106943 3.214277 3.205604 5.195405 1.779984 1.781138 0.000000 3.852996 2.346585 1.001546 3.260579 2.819898 3.632527 5.862525 4.648124 4.128000 6.167713 5.441799 7.090258 4.729762 7.214316 6.079858 6.973763 7.799683 7.715103 0.000000 0.9274087 0.5942401 0.4009930 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= 146 146 146 146 146 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 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= 22007 LenC2= 4052 LenP2D= 13311. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 6.76D-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= 147 147 147 147 147 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1353.15005670505 -1353.06163893637 0.088417768679 -1353.52770936023 -0.466070423859 -1353.58519359568 -0.057484235454 -1353.69814711538 -0.112953519701 -1353.70305111145 -0.004903996068 -1353.70441498333 -0.001363871886 -1353.70468315374 -0.000268170405 -1353.70473428888 -0.000051135143 -1353.70473541181 -0.000001122927 -1353.70473840846 -0.000002996656 -1353.70473860341 -0.000000194948 -1353.70473854145 0.000000061965 -1353.70473863296 -0.000000091510 -1353.70473864113 -0.000000008174 -1353.70473864167 -0.000000000539 -1353.70473864176 -0.000000000089 -1353.70473864177 -0.000000000009 -1353.70473864 18 1.351025630459e+03 -5.101883921801e+03 1.444928191047e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65943063. IVT= 88188 IEndB= 88188 NGot= 4160749568 MDV= 4096527906 LenX= 4096527906 LenY= 4096504965 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. -2.67890146e+00 -6.70008970e-02 -1.14416009e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 17 16 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.025957290 -0.032013236 -0.002422209 -0.061942278 -0.037439216 -0.029325534 0.035562787 -0.028040499 -0.074155348 -0.007022419 0.171508923 0.014402833 0.091361087 -0.084946108 0.104520133 -0.040240766 -0.009445839 -0.009120346 -0.010533601 0.007039890 -0.001325865 0.000023356 0.004392995 -0.000672941 -0.013810185 0.006271233 0.000576047 0.000410754 -0.008006591 -0.000071404 -0.007948998 -0.007356799 0.000884060 -0.005365428 0.005230708 -0.003515131 0.005651274 0.005119598 0.000318205 -0.005675193 -0.000626334 -0.000481530 0.002727979 -0.005485191 -0.000134771 0.000441987 0.006668407 -0.000473075 -0.005301694 -0.001798742 -0.000095849 -0.003707729 0.004722016 0.005637081 -0.000588223 0.004204786 -0.004544357 0.171508923 0.036098940 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1353.78500541609 -1353.78503754943 -0.000032133344 -1353.78503626629 0.000001283139 -1353.78503797304 -0.000001706745 -1353.78508275790 -0.000044784861 -1353.78508142127 0.000001336626 -1353.78508298006 -0.000001558790 -1353.78508293881 0.000000041251 -1353.78508300264 -0.000000063828 -1353.78508300436 -0.000000001723 -1353.78508300443 -0.000000000064 -1353.78508300443 0.000000000000 -1353.78508300444 -0.000000000014 -1353.78508300 13 1.349148582684e+03 -5.008334282953e+03 1.399797161288e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65943063. IVT= 88188 IEndB= 88188 NGot= 4160749568 MDV= 4096527906 LenX= 4096527906 LenY= 4096504965 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 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 -100.728026 -88.329692 -18.809516 -18.791364 -18.790160 -10.004929 -9.986631 -9.956307 -9.950766 -9.949978 -9.946163 -9.917564 -9.206910 -7.919862 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-0.00339 -0.00250 0.00044 0.00635 -0.00185 -0.06646 -0.02273 -0.02565 -0.01762 -0.00512 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74385 1.22399 0.97505 1.00951 1.09693 0.92039 1.79197 1.79256 1.80258 0.22785 0.22792 0.22746 0.78943 0.79603 0.91959 0.73035 0.74701 0.95676 0.74107 1.22732 0.97820 1.00480 1.16238 0.54835 1.79782 1.79679 1.79504 0.20901 0.20819 0.20983 0.70960 0.70617 0.66606 0.47349 0.32641 0.44363 1.13265 0.85919 0.96556 0.95930 1.05096 1.30281 0.98478 0.33522 0.56056 0.40479 1.13288 0.85884 0.98482 1.01046 1.23206 0.82526 1.20152 0.49121 0.28112 0.48113 1.13290 0.85884 0.98576 1.01478 1.06599 1.16037 1.02445 0.41142 0.45122 0.38515 1.17441 0.81384 0.74522 0.58984 0.79722 0.91345 0.86640 -0.01225 -0.16804 0.24487 1.17444 0.81404 0.76126 0.37796 0.90421 0.91336 0.75056 -0.18637 -0.19901 0.20826 1.17437 0.81395 0.75316 0.58642 0.90319 0.96052 0.75428 -0.00607 0.24802 0.21649 1.17444 0.81394 0.74103 0.71572 0.86049 0.85914 0.82925 0.00248 -0.07866 0.23173 1.17442 0.81405 0.75694 0.55432 0.94083 0.91401 0.74906 0.19620 0.04402 0.23292 1.17439 0.81408 0.75741 0.50713 0.88940 0.95537 0.76735 -0.07926 0.16785 0.22579 1.17418 0.81434 0.72347 0.73377 0.89536 0.90947 0.93245 0.18134 0.20079 0.22845 0.50361 0.19379 0.51365 0.23951 0.50953 0.22492 0.50871 0.25192 0.50896 0.26050 0.50524 0.24790 0.47316 0.14169 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl S O O O C C C C C C C H H H H H H H 0.020761 0.995819 -0.555824 -0.499299 -0.490887 0.035035 0.481292 -0.404336 -0.149559 -0.376758 -0.179510 -0.793625 0.302599 0.246834 0.265549 0.239362 0.230537 0.246862 0.385148 0.00000 -1.96466743e+00 -5.21294785e-01 -3.51839325e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.9937 -1.3250 -0.8943 5.2433 -73.2176 -86.3316 -89.5262 -3.1588 -7.4939 0.3910 9.8075 -3.3065 -6.5010 -3.1588 -7.4939 0.3910 -63.8566 -9.7374 21.7247 -42.8008 1.7848 -26.1360 -13.5377 6.8378 5.4904 -2.1140 -1854.6572 -1218.8977 -254.1505 30.5063 -90.2429 -7.5358 -14.0890 24.8956 -9.2035 -535.9502 -380.8369 -248.3762 -6.4040 12.2469 4.9749 0 -1353.785083 8.946E-9 2.14E-5 7.2916473,-2.458285,-4.8333622,-2.3484811,-5.5715264,0.2907231 C01 [X(C7H7Cl1O3S1)] -1.9646674 -0.5212948 -0.3518393 @ 0.000027465 -0.000046310 -0.000015284 0.000012876 0.000020263 0.000025635 0.000037823 -0.000004209 -0.000021497 -0.000016717 0.000020013 -0.000010513 -0.000003463 -0.000031622 0.000012204 -0.000002984 -0.000024267 0.000015278 0.000028581 -0.000006281 0.000002053 -0.000003345 -0.000000204 0.000000510 -0.000062568 0.000090375 0.000034833 -0.000014261 0.000004841 -0.000002037 0.000018069 -0.000035557 -0.000019339 -0.000004045 0.000003971 0.000006941 -0.000009383 -0.000002194 0.000003599 0.000002378 0.000004001 -0.000005748 -0.000003812 0.000006545 -0.000008355 -0.000001124 -0.000000900 -0.000002418 0.000003076 0.000003894 -0.000005016 0.000003737 -0.000004945 -0.000005187 -0.000012305 0.000002587 -0.000005658 199.59109999999993 AuxInfo=1/0/N:12,10,11,8,7,9,6,1,3,4,5,2/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:19ClSOO1O1C3C3C3C3C3C3CHHHHHHH/rB:;s2;s2;s2;s2;;s6s7;s1s6;s7;s9s10;s7;s8;s10;s11;s12;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000092567 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C7H7ClO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 199.59109999999993 0 1 AuxInfo=1/0/N:12,10,11,8,7,9,6,1,3,4,5,2/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:19ClSOO1O1C3C3C3C3C3C3CHHHHHHH/rB:;s2;s2;s2;s2;;s6s7;s1s6;s7;s9s10;s7;s8;s10;s11;s12;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18105.inp" -scrdir="/scratch/" chk=000092567-Freq.chk nprocshared=8 mem=31GB #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 000092567 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 32 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 31.9720718 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 3 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000296 0.000054 0.147559 0.039592 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.683155e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 905.6034903297 150 340 150 53 53 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 0 199.59109999999993 AuxInfo=1/0/N:12,10,11,8,7,9,6,1,3,4,5,2/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:19ClSOO1O1C3C3C3C3C3C3CHHHHHHH/rB:;s2;s2;s2;s2;;s6s7;s1s6;s7;s9s10;s7;s8;s10;s11;s12;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.425500 0.000000 3.448933 1.851407 0.000000 4.993639 1.616218 2.830082 0.000000 3.328630 1.615610 2.815714 2.788392 0.000000 2.831122 1.890445 2.782533 2.828899 2.944906 0.000000 4.668930 4.132338 4.906836 4.367488 5.259025 2.441688 0.000000 4.144771 2.785032 3.734915 2.966973 4.031908 1.405012 1.416453 0.000000 1.806083 2.906667 3.359846 4.153414 3.480406 1.405757 2.863308 2.462865 0.000000 4.096184 4.666244 5.238437 5.308855 5.559731 2.779422 1.418789 2.428644 2.443962 0.000000 2.774863 4.198084 4.608928 5.234871 4.832359 2.416033 2.472268 2.824158 1.410811 1.411274 0.000000 6.185151 5.318400 6.129794 5.165442 6.517357 3.835818 1.516397 2.549171 4.379571 2.560547 3.864577 0.000000 4.989267 2.822820 3.883938 2.381597 4.177736 2.158455 2.196256 1.096119 3.438917 3.438023 3.919556 2.785272 0.000000 4.938970 5.761914 6.279306 6.359163 6.625944 3.875165 2.177276 3.424773 3.428865 1.095821 2.164374 2.768613 4.353747 0.000000 2.882206 5.072061 5.321589 6.236181 5.513008 3.408357 3.462931 3.918107 2.166784 2.183519 1.093969 4.742997 5.013421 2.499482 0.000000 6.681643 5.293264 6.031904 4.846138 6.635496 4.097801 2.178569 2.715022 4.898752 3.430619 4.618499 1.103186 2.544463 3.759775 5.569815 0.000000 6.666128 6.195393 6.811955 6.145792 7.407519 4.588867 2.177393 3.422892 4.896857 2.726697 4.118554 1.103543 3.779083 2.526671 4.825167 1.786870 0.000000 6.649714 5.729598 6.797360 5.505336 6.761071 4.326079 2.172210 3.074841 4.873994 3.090288 4.357658 1.106943 3.214276 3.205604 5.195404 1.779983 1.781138 0.000000 3.852997 2.346584 1.001546 3.260579 2.819898 3.632528 5.862525 4.648124 4.128000 6.167713 5.441800 7.090258 4.729762 7.214316 6.079859 6.973763 7.799683 7.715103 0.000000 C7H7ClO3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 199.59109999999993 AuxInfo=1/0/N:12,10,11,8,7,9,6,1,3,4,5,2/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:19ClSOO1O1C3C3C3C3C3C3CHHHHHHH/rB:;s2;s2;s2;s2;;s6s7;s1s6;s7;s9s10;s7;s8;s10;s11;s12;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;; 0.9274088 0.5942401 0.4009930 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= 22007 LenC2= 4052 LenP2D= 13311. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 6.76D-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= 147 147 147 147 147 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1353.18986853563 -1352.74446866454 0.445399871091 -1352.94804418298 -0.203575518440 -1352.37965530619 0.568388876790 -1353.60745263457 -1.227797328381 -1353.55996570844 0.047486926136 -1353.75167678158 -0.191711073147 -1353.78238636394 -0.030709582357 -1353.78342399442 -0.001037630481 -1353.78492381164 -0.001499817218 -1353.78495318693 -0.000029375289 -1353.78496112239 -0.000007935459 -1353.78496228951 -0.000001167123 -1353.78511302571 -0.000150736198 -1353.78511314882 -0.000000123113 -1353.78511256731 0.000000581506 -1353.78511323134 -0.000000664023 -1353.78511324156 -0.000000010222 -1353.78511324342 -0.000000001863 -1353.78511324374 -0.000000000315 -1353.78511324374 -0.000000000007 -1353.78511324376 -0.000000000018 -1353.78511324 22 1.349148525343e+03 -5.008334404974e+03 1.399797276058e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943307. IVT= 88432 IEndB= 88432 NGot= 4160749568 MDV= 4096527662 LenX= 4096527662 LenY= 4096504721 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= 4160749224 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= 8.57D-15 1.67D-09 XBig12= 3.22D+02 9.11D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 8.57D-15 1.67D-09 XBig12= 1.58D+02 2.62D+00. 57 vectors produced by pass 2 Test12= 8.57D-15 1.67D-09 XBig12= 5.62D-01 1.10D-01. 57 vectors produced by pass 3 Test12= 8.57D-15 1.67D-09 XBig12= 1.21D-03 6.28D-03. 48 vectors produced by pass 4 Test12= 8.57D-15 1.67D-09 XBig12= 3.56D-07 5.66D-05. 10 vectors produced by pass 5 Test12= 8.57D-15 1.67D-09 XBig12= 4.80D-11 1.43D-06. 3 vectors produced by pass 6 Test12= 8.57D-15 1.67D-09 XBig12= 1.03D-14 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 289 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 158.584 9.301 128.533 -1.391 1.361 69.459 299.174 43.109 302.826 -20.250 1.535 158.644 (Enter /mnt/data/applications/G09/g09/l716.exe) PT469.200S 2017-06-19T22:40:29.000+02:00 -100.72802 -88.32970 -18.80951 -18.79137 -18.79017 -10.00493 -9.98663 -9.95630 -9.95076 -9.94998 -9.94616 -9.91756 -9.20691 -7.91986 -7.03323 -7.01871 -7.01817 -5.93938 -5.93861 -5.93710 -1.01191 -0.92630 -0.90679 -0.84593 -0.79575 -0.74211 -0.72226 -0.66072 -0.64411 -0.58740 -0.55914 -0.49528 -0.48414 -0.46809 -0.45752 -0.42829 -0.42052 -0.40700 -0.40349 -0.37953 -0.37304 -0.37280 -0.35535 -0.34524 -0.30914 -0.30007 -0.28675 -0.28327 -0.27197 -0.26973 -0.26147 -0.25155 -0.24368 -0.12823 -0.09799 -0.07593 -0.05966 -0.03427 0.00039 0.00607 0.04643 0.06092 0.07935 0.09139 0.11906 0.12905 0.14285 0.14671 0.15635 0.17835 0.20510 0.22223 0.23102 0.24945 0.26435 0.27294 0.30327 0.30670 0.32514 0.33328 0.34569 0.35512 0.36664 0.36832 0.36985 0.38087 0.39390 0.40543 0.42783 0.45670 0.46719 0.47726 0.51164 0.51751 0.52161 0.57598 0.58240 0.58859 0.59436 0.62301 0.64721 0.65997 0.67658 0.69770 0.71022 0.73466 0.75542 0.76680 0.78038 0.81504 0.82214 0.84689 0.87030 0.88095 0.90733 0.93429 0.97775 0.99094 1.01024 1.04393 1.06459 1.07755 1.11734 1.18231 1.24007 1.25204 1.28187 1.37838 1.42515 1.60377 5.00171 5.04306 5.07048 5.86189 5.88763 5.89731 7.29229 8.83120 22.23858 22.49642 22.53770 22.59749 22.63002 22.64893 22.74852 41.34478 41.40440 41.44849 191.52671 217.73384 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl S O O O C C C C C C C H H H H H H H 0.020856 0.995855 -0.555800 -0.499278 -0.490880 0.035101 0.481382 -0.404477 -0.149719 -0.376763 -0.179555 -0.793624 0.302642 0.246818 0.265553 0.239363 0.230532 0.246858 0.385137 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl S O O O C C C C C C C 0.020856 0.995855 -0.170663 -0.499278 -0.490880 0.035101 0.481382 -0.101835 -0.149719 -0.129946 0.085998 -0.076871 0.00000 -1.90667932e+00 6.67417187e-01 4.17992803e-01 1.58583674e+02 9.30067007e+00 1.28533143e+02 -1.39148001e+00 1.36149380e+00 6.94592601e+01 -38.4024 0.0012 0.0015 0.0020 4.0793 7.2229 11.0452 50.3623 93.0680 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 -38.2402 50.3082 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