Gaussian 09 GINC-KIMIK2077 CBGUSER 000264027 EM64L-G09RevD.01 6-Mar-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 340.8685999999999 0 1 AuxInfo=1/0/N:14,11,15,13,10,8,12,9,6,5,4,2,3,1,7/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:19ClClClClClClSC3CC3C3CC3C3C3HHHH/rB:;;;;;;s7;s1s7;s4s8;s8;s2s3s9;s5s11;s10;s6s13s14;s9;s12;s11;s14;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13100.inp" -scrdir="/scratch/" chk=000264027.chk nprocshared=4 mem=3GB #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 000264027 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 35 35 35 35 35 32 12 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 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 3 4 5 6 7 7 8 8 9 9 10 11 11 12 13 14 14 9 12 12 10 13 15 8 9 10 11 12 16 14 13 18 17 15 15 19 1.7681 1.7856 1.7667 1.7187 1.7079 1.708 1.7574 1.837 1.3991 1.4006 1.5218 1.1227 1.4008 1.3975 1.0969 1.124 1.4041 1.3963 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 7 7 10 1 1 1 7 7 12 4 4 8 8 8 13 2 2 2 3 3 9 5 5 11 10 10 15 6 6 13 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 9 10 11 11 7 12 16 12 16 16 8 14 14 13 18 18 3 9 17 9 17 17 11 15 15 15 19 19 13 14 14 102.8722 124.4322 115.5391 119.885 108.0914 111.8847 107.5617 108.3476 109.9614 110.9508 121.8623 117.1423 120.9925 119.4429 120.7469 119.8102 106.3438 109.6544 107.047 112.6256 108.6299 112.2255 119.7858 119.8793 120.3345 118.8553 120.6916 120.4528 119.8875 119.6273 120.485 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 8 8 8 7 7 11 11 7 7 10 10 1 1 1 7 7 7 16 16 16 4 4 8 8 8 8 18 18 5 5 11 11 10 10 19 19 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 8 8 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 15 15 15 15 10 11 1 12 16 4 14 4 14 13 18 13 18 2 3 17 2 3 17 2 3 17 15 19 15 19 5 15 5 15 6 14 6 14 6 13 6 13 65.2807 -119.0984 113.9953 -124.5738 -3.1578 -5.6102 175.0267 178.9474 -0.4157 -175.036 5.0736 0.7986 -179.0918 -88.0572 30.1446 153.1126 152.8785 -88.9196 34.0484 32.074 150.2759 -86.7562 -179.5855 0.6492 -0.1934 -179.9587 179.6626 -0.5802 -0.4459 179.3112 -0.1314 179.7268 -179.8883 -0.0301 -179.726 0.4155 0.0399 -179.8186 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 98 114 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= 8001 NPrTT= 36366 LenC2= 6295 LenP2D= 18433. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 4.46D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00374 0.00647 0.01315 0.01914 0.02046 0.02066 0.02085 0.02095 0.02106 0.02109 0.02160 0.02594 0.04799 0.06012 0.06412 0.07740 0.11804 0.14973 0.15997 0.16062 0.16135 0.19940 0.20659 0.23082 0.23424 0.23968 0.24115 0.24804 0.24967 0.25000 0.25108 0.25192 0.25917 0.26406 0.29007 0.29498 0.31159 0.31348 0.31588 0.32656 0.33472 0.34111 0.34279 0.34428 0.34962 0.41832 0.42266 0.45505 0.45828 0.46188 0.47047 RFO step: Lambda=-7.74744496D-07. 1 2 3 0.00112392 0.00000110 0.00000000 0.00000086 0.00000037 0.00000037 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 3.54505 3.52721 3.51134 3.43408 3.40835 3.40666 3.47226 3.57437 2.67519 2.67308 2.88096 2.07823 2.65930 2.66347 2.06531 2.07573 2.66863 2.66551 2.06479 1.71614 2.15864 2.05635 2.06684 1.95527 1.96960 1.84023 1.90049 1.88391 1.91154 2.11040 2.05248 2.12030 2.10717 2.08442 2.09158 1.93369 1.93452 1.84755 1.95815 1.85831 1.92695 2.07200 2.11858 2.09259 2.08157 2.10520 2.09640 2.12020 2.06514 2.09785 1.30810 -1.89044 1.48712 -2.60508 -0.53130 -0.06165 3.08464 3.13721 0.00031 -3.07913 0.06786 0.00858 -3.12762 -1.06569 1.10616 -3.10724 3.03487 -1.07647 0.99332 0.97847 -3.13286 -1.06308 3.13886 0.00316 -0.00728 3.14021 3.13731 -0.01043 -0.00970 3.12574 -0.00329 3.13857 -3.13857 0.00329 -3.13590 0.00544 -0.00017 3.14117 0.00020 -0.00025 0.00023 -0.00005 -0.00004 -0.00001 0.00013 -0.00017 0.00012 -0.00009 0.00016 0.00002 -0.00004 -0.00003 0.00003 0.00006 0.00001 -0.00005 0.00002 0.00013 -0.00003 0.00001 0.00003 -0.00003 -0.00001 -0.00002 0.00003 -0.00001 0.00004 0.00006 -0.00001 -0.00005 0.00000 0.00001 0.00000 0.00004 0.00000 0.00002 -0.00004 -0.00005 0.00003 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00003 0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00005 0.00002 0.00005 -0.00002 -0.00001 0.00002 -0.00005 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00031 -0.00059 0.00054 -0.00017 -0.00017 -0.00013 0.00024 -0.00065 0.00002 -0.00009 0.00014 0.00002 0.00001 0.00004 0.00002 -0.00002 0.00004 0.00002 0.00003 -0.00072 -0.00046 0.00038 0.00007 0.00035 -0.00056 -0.00043 0.00050 0.00025 -0.00012 -0.00008 0.00020 -0.00012 0.00006 0.00004 -0.00009 0.00017 0.00028 0.00064 -0.00050 -0.00039 -0.00016 0.00006 0.00002 -0.00008 0.00009 -0.00006 -0.00003 -0.00001 0.00001 -0.00001 -0.00029 -0.00047 -0.00054 -0.00065 -0.00037 -0.00003 -0.00011 0.00014 0.00007 -0.00024 -0.00045 -0.00043 -0.00064 0.00104 0.00110 0.00018 0.00061 0.00067 -0.00026 0.00009 0.00015 -0.00078 0.00017 0.00028 0.00024 0.00035 0.00027 0.00048 0.00048 0.00069 -0.00024 0.00006 -0.00046 -0.00016 0.00009 -0.00020 -0.00001 -0.00030 0.00086 -0.00123 0.00093 -0.00020 -0.00015 -0.00004 0.00050 -0.00094 0.00032 -0.00026 0.00066 0.00007 -0.00012 -0.00009 0.00009 0.00022 0.00001 -0.00014 0.00005 0.00063 -0.00007 -0.00006 0.00014 -0.00042 -0.00007 -0.00034 0.00012 0.00018 0.00055 0.00031 -0.00009 -0.00022 -0.00004 0.00003 0.00000 0.00024 0.00025 0.00039 -0.00019 -0.00090 0.00021 0.00004 -0.00003 -0.00001 0.00008 0.00000 -0.00008 -0.00007 0.00003 0.00004 0.00001 0.00021 -0.00075 -0.00105 -0.00022 0.00023 0.00063 0.00003 0.00043 -0.00006 0.00022 0.00013 0.00040 -0.00076 -0.00041 -0.00152 -0.00026 0.00010 -0.00102 -0.00086 -0.00051 -0.00163 -0.00038 -0.00012 -0.00076 -0.00051 0.00044 -0.00034 0.00017 -0.00061 0.00003 -0.00080 0.00084 0.00000 -0.00027 0.00054 -0.00052 0.00029 0.00117 -0.00182 0.00147 -0.00037 -0.00033 -0.00017 0.00074 -0.00159 0.00034 -0.00035 0.00080 0.00009 -0.00011 -0.00005 0.00010 0.00020 0.00005 -0.00013 0.00008 -0.00009 -0.00052 0.00032 0.00021 -0.00007 -0.00063 -0.00076 0.00062 0.00043 0.00043 0.00023 0.00011 -0.00034 0.00002 0.00007 -0.00009 0.00041 0.00052 0.00104 -0.00069 -0.00129 0.00005 0.00010 -0.00001 -0.00010 0.00017 -0.00006 -0.00011 -0.00007 0.00004 0.00003 -0.00029 -0.00026 -0.00129 -0.00169 -0.00059 0.00020 0.00052 0.00017 0.00049 -0.00030 -0.00023 -0.00030 -0.00024 0.00028 0.00069 -0.00135 0.00035 0.00076 -0.00128 -0.00078 -0.00036 -0.00240 -0.00020 0.00016 -0.00052 -0.00016 0.00071 0.00014 0.00065 0.00008 -0.00021 -0.00075 0.00038 -0.00016 -0.00018 0.00034 -0.00054 -0.00002 3.54622 3.52540 3.51281 3.43371 3.40802 3.40650 3.47300 3.57277 2.67554 2.67273 2.88176 2.07832 2.65919 2.66342 2.06541 2.07593 2.66869 2.66539 2.06487 1.71604 2.15812 2.05667 2.06704 1.95520 1.96897 1.83947 1.90111 1.88434 1.91197 2.11063 2.05258 2.11996 2.10719 2.08449 2.09149 1.93410 1.93504 1.84859 1.95746 1.85702 1.92701 2.07210 2.11857 2.09249 2.08174 2.10514 2.09629 2.12012 2.06518 2.09788 1.30782 -1.89070 1.48582 -2.60678 -0.53189 -0.06145 3.08516 3.13738 0.00081 -3.07943 0.06762 0.00828 -3.12785 -1.06542 1.10685 -3.10859 3.03522 -1.07570 0.99204 0.97769 -3.13323 -1.06548 3.13866 0.00332 -0.00779 3.14005 3.13802 -0.01029 -0.00905 3.12582 -0.00350 3.13782 -3.13819 0.00313 -3.13608 0.00578 -0.00070 3.14115 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000253 0.000060 0.004537 0.001124 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.128139e-06 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 3 4 5 6 7 7 8 8 9 9 10 11 11 12 13 14 14 9 12 12 10 13 15 8 9 10 11 12 16 14 13 18 17 15 15 19 1.876 1.8665 1.8581 1.8172 1.8036 1.8027 1.8374 1.8915 1.4157 1.4145 1.5245 1.0997 1.4072 1.4094 1.0929 1.0984 1.4122 1.4105 1.0926 -DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 8 7 7 10 1 1 1 7 7 12 4 4 8 8 8 13 2 2 2 3 3 9 5 5 11 10 10 15 6 6 13 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 9 10 11 11 7 12 16 12 16 16 8 14 14 13 18 18 3 9 17 9 17 17 11 15 15 15 19 19 13 14 14 98.3274 123.6812 117.8201 118.421 112.0285 112.8495 105.4376 108.8902 107.94 109.5229 120.9172 117.5982 121.4841 120.732 119.4283 119.839 110.792 110.8398 105.857 112.1938 106.4733 110.4064 118.7167 121.3858 119.8965 119.2652 120.619 120.115 121.4782 118.3239 120.1978 -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 = 0.0001|-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 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 9 9 8 8 8 7 7 11 11 7 7 10 10 1 1 1 7 7 7 16 16 16 4 4 8 8 8 8 18 18 5 5 11 11 10 10 19 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 8 8 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 15 15 15 10 11 1 12 16 4 14 4 14 13 18 13 18 2 3 17 2 3 17 2 3 17 15 19 15 19 5 15 5 15 6 14 6 14 6 13 6 74.9487 -108.3141 85.2056 -149.2603 -30.4413 -3.5323 176.7368 179.7489 0.018 -176.4211 3.8879 0.4919 -179.1991 -61.0598 63.3782 -178.0317 173.8851 -61.6769 56.9131 56.0621 -179.4999 -60.9099 179.8435 0.181 -0.417 179.9205 179.7546 -0.5978 -0.5557 179.0919 -0.1887 179.8266 -179.8267 0.1886 -179.6736 0.3115 -0.0095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.8685999999999 AuxInfo=1/0/N:14,11,15,13,10,8,12,9,6,5,4,2,3,1,7/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:19ClClClClClClSC3CC3C3CC3C3C3HHHH/rB:;;;;;;s7;s1s7;s4s8;s8;s2s3s9;s5s11;s10;s6s13s14;s9;s12;s11;s14;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.615139 0.000000 2.984358 2.843444 0.000000 5.078625 3.953534 5.184474 0.000000 6.846598 8.766652 8.877062 6.210394 0.000000 8.005808 8.671140 9.595377 5.343860 3.106082 0.000000 2.918612 4.287306 3.649542 3.303171 5.350373 6.253888 0.000000 3.977102 5.038027 5.200772 2.729512 3.988892 4.503191 1.757447 0.000000 1.768149 2.707835 2.739656 3.356616 6.410011 7.013102 1.837019 2.811000 0.000000 4.855064 4.966246 5.751819 1.718738 4.492600 3.982437 2.797613 1.399084 3.399833 0.000000 4.541897 6.262108 6.234141 4.021875 2.690991 3.998522 2.678168 1.400568 3.831591 2.423165 0.000000 2.729132 1.785641 1.766693 3.500492 7.749717 8.070293 2.729564 3.893760 1.521804 4.181360 5.100075 0.000000 5.764114 7.227553 7.524658 4.502694 1.707919 2.697983 3.992014 2.416387 5.008119 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1.03314 -1.09924 0.00289 0.22350 -0.08533 -0.46440 -0.22513 0.07966 -0.49101 -0.95165 0.34487 -0.49133 0.23022 -0.45285 0.21085 1.13391 -1.13101 -0.02522 -1.64434 0.54681 -1.43843 -0.31868 -0.13253 0.97743 0.52700 -0.44589 -0.28719 3.13374 3.07133 -0.05797 0.06747 0.06454 -0.00680 -0.02639 -0.03160 -0.00819 -0.02329 -0.04866 0.01424 0.02654 0.04073 0.02571 -0.00911 -0.04268 0.08749 0.00139 0.00816 0.07294 -0.00105 -0.00763 -0.04174 -0.04207 0.01848 -0.29245 0.02104 -0.19012 -0.11296 -0.06582 0.00456 -0.01574 -0.17923 -0.07383 0.01934 0.02914 0.12741 -0.00630 -0.01028 0.00336 -0.06224 0.00352 -0.03791 -0.01860 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 7 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74384 1.22401 0.97437 1.01119 1.08917 0.91415 1.79989 1.78653 1.80181 0.22729 0.22861 0.22723 0.89031 0.71834 0.91378 0.84732 0.57493 0.91251 0.74384 1.22401 0.97427 1.01149 1.08775 0.91214 1.80209 1.80314 1.78299 0.22732 0.22709 0.22888 0.91572 0.93092 0.67274 0.93531 0.94334 0.49444 0.74385 1.22401 0.97433 1.01137 1.09039 0.90829 1.78632 1.80351 1.79838 0.22852 0.22697 0.22743 0.71683 0.93668 0.87066 0.58693 0.92784 0.81288 0.74382 1.22403 0.97465 1.00931 1.09115 0.92783 1.79679 1.79528 1.79669 0.22696 0.22763 0.22741 0.85629 0.83166 0.85116 0.78826 0.78578 0.80912 0.74382 1.22403 0.97458 1.00950 1.09308 0.91796 1.79617 1.79527 1.79739 0.22714 0.22765 0.22742 0.84797 0.83169 0.85941 0.76748 0.78074 0.81617 0.74382 1.22403 0.97458 1.00953 1.09332 0.91779 1.78349 1.80306 1.80224 0.22819 0.22698 0.22699 0.68647 0.93105 0.92138 0.51320 0.93537 0.91152 0.74105 1.22734 0.97788 1.00732 1.07693 0.86770 1.78963 1.81037 1.79693 0.21198 0.20860 0.21122 0.59265 0.85842 0.68167 0.22171 0.83112 0.51176 1.17428 0.81398 0.73919 0.57908 0.87637 0.87740 0.88350 0.01529 0.14983 0.05281 1.17443 0.81396 0.71362 0.83698 0.89035 0.79690 0.90572 0.16091 0.08566 0.28775 1.17434 0.81386 0.74668 0.65653 0.89817 0.83537 0.87353 -0.03791 0.11029 0.06833 1.17437 0.81398 0.75528 0.51546 0.89804 0.84464 0.87791 -0.07422 0.17101 0.22691 1.17450 0.81389 0.72791 0.82715 0.82160 0.97854 0.76409 0.11966 0.28970 0.09218 1.17431 0.81392 0.74834 0.60182 0.90756 0.84418 0.86573 0.01580 0.09335 0.04896 1.17433 0.81403 0.75141 0.49753 0.89564 0.85592 0.88208 -0.04071 0.16069 0.17968 1.17432 0.81392 0.74892 0.61712 0.81971 0.89658 0.89783 -0.03331 0.11369 0.06515 0.49200 0.13155 0.49173 0.14758 0.50567 0.20234 0.50610 0.20829 2.2249 0.9431 -0.2944 2.4344 -148.0482 -135.4285 -135.3137 -0.1676 -3.4286 -1.7411 -8.4514 4.1683 4.2831 -0.1676 -3.4286 -1.7411 124.8669 73.1125 4.9782 31.6616 36.3025 2.8517 40.9969 19.9148 0.8285 -3.6240 -7952.3318 -1132.4692 -1254.5866 206.4147 -589.6616 179.1672 312.3632 -501.7718 316.5363 -1477.5133 -1519.7100 -391.9987 96.2651 -167.8865 68.0337 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.8685999999999 AuxInfo=1/0/N:14,11,15,13,10,8,12,9,6,5,4,2,3,1,7/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:19ClClClClClClSC3CC3C3CC3C3C3HHHH/rB:;;;;;;s7;s1s7;s4s8;s8;s2s3s9;s5s11;s10;s6s13s14;s9;s12;s11;s14;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.409109 0.000000 3.466175 3.065745 0.000000 5.200640 5.163130 5.662326 0.000000 6.178520 9.005418 8.537323 6.429017 0.000000 7.467371 9.378175 9.664452 5.511977 3.292845 0.000000 3.123879 4.505437 3.361527 3.369816 5.538238 6.473404 0.000000 3.739986 5.504861 5.087184 2.819573 4.101268 4.638622 1.837443 0.000000 1.875960 2.798710 2.813704 3.585830 6.368975 7.075703 1.891474 2.821448 0.000000 4.647564 5.783196 5.907220 1.817237 4.612111 4.079992 2.874950 1.415651 3.483504 0.000000 4.079193 6.518119 5.935416 4.122282 2.771725 4.117430 2.793404 1.414533 3.771021 2.431279 0.000000 2.839817 1.866521 1.858120 4.166042 7.850794 8.447699 2.787303 4.113709 1.524536 4.611808 5.185627 0.000000 5.178284 7.588887 7.297117 4.625472 1.803621 2.811186 4.122198 2.454611 4.953214 2.808787 1.409449 6.401477 0.000000 5.636638 6.959760 7.273345 2.766241 4.120765 2.766283 4.181890 2.462772 4.735560 1.407239 2.824181 5.941771 2.446971 0.000000 5.861095 7.780024 7.877494 4.087386 2.810743 1.802729 4.671002 2.836229 5.348937 2.431175 2.442327 6.719818 1.412180 1.410530 0.000000 2.413921 2.938021 3.785409 2.934122 6.246538 6.481570 2.463449 2.711419 1.099749 2.951363 3.758134 2.157371 4.711939 4.091622 4.846138 0.000000 3.815003 2.410570 2.411781 3.638920 8.185597 8.470608 2.932730 4.199460 2.167610 4.456483 5.446323 1.098427 6.608690 5.814479 6.761601 2.504492 0.000000 3.872918 6.663090 5.715395 4.990068 2.890213 4.982084 2.889814 2.171297 3.911033 3.423216 1.092914 5.281263 2.171153 3.917034 3.432027 4.165409 5.686411 0.000000 6.473155 7.417460 8.001347 2.884551 4.985474 2.886311 5.051533 3.452338 5.466184 2.177263 3.916822 6.545279 3.437164 1.092641 2.174859 4.693858 6.300388 5.009665 0.000000 0.5141593 0.1340919 0.1204897 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= 195 195 195 195 195 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 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= 8001 NPrTT= 36366 LenC2= 6226 LenP2D= 18072. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 5.32D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 191 191 191 191 191 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -3464.43854152979 -3464.46824480345 -0.029703273665 -3464.53043048179 -0.062185678340 -3464.58529689972 -0.054866417928 -3464.60674990326 -0.021453003545 -3464.60926446421 -0.002514560945 -3464.60944232717 -0.000177862959 -3464.60945473763 -0.000012410463 -3464.60945705598 -0.000002318345 -3464.60976757371 -0.000310517734 -3464.60976795158 -0.000000377872 -3464.60976776378 0.000000187804 -3464.60976802710 -0.000000263323 -3464.60976803335 -0.000000006247 -3464.60976803385 -0.000000000506 -3464.60976803389 -0.000000000038 -3464.60976803387 0.000000000022 -3464.60976803 17 3.455748681790e+03 -1.191791116393e+04 3.147162268794e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754139. IVT= 158544 IEndB= 158544 NGot= 402653184 MDV= 137868126 LenX= 137868126 LenY= 137821889 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.75341842e-01 3.71030016e-01 -1.15820975e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 17 17 17 17 17 17 16 6 6 6 6 6 6 6 6 1 1 1 1 -0.013242168 -0.046752591 0.001706773 -0.001419777 -0.000485272 -0.044602777 -0.035737644 0.005867919 0.031340367 -0.028011753 0.028762948 -0.023676631 0.027342643 -0.030990992 0.027789266 0.047141858 0.001614221 -0.013804496 -0.016397420 0.015663590 0.030054761 0.008670100 -0.006266641 0.000078541 0.021050464 0.013993527 -0.020871839 0.025931687 -0.014603187 0.009047024 0.005528698 -0.004050238 0.003678055 0.019630290 0.025518128 0.002401890 -0.020137182 0.016921101 -0.012861158 -0.000419094 0.002095876 -0.003108428 -0.028708976 0.002092138 0.005005293 -0.008225140 0.006234066 0.011621738 -0.002526614 -0.017058491 -0.001859702 -0.000221710 0.002004646 -0.002578407 -0.000248261 -0.000560747 0.000639728 0.047141858 0.019044657 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -3464.64995788486 -3464.64997286142 -0.000014976558 -3464.64997227164 0.000000589785 -3464.64997318370 -0.000000912069 -3464.64997320406 -0.000000020354 -3464.64997321546 -0.000000011405 -3464.64997321614 -0.000000000675 -3464.64997321612 0.000000000015 -3464.64997321606 0.000000000065 -3464.64997322 9 3.454348864470e+03 -1.180139732016e+04 3.089766708553e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754139. IVT= 158544 IEndB= 158544 NGot= 402653184 MDV= 137868126 LenX= 137868126 LenY= 137821889 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74386 1.22399 0.97453 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0.73557 0.60492 0.84840 0.86933 0.86374 0.03242 0.13612 0.08077 1.17457 0.81396 0.71629 0.83577 0.89287 0.73457 0.89507 0.11492 0.12416 0.25017 1.17448 0.81389 0.74451 0.69538 0.89083 0.80016 0.84517 -0.04882 0.09551 0.08859 1.17440 0.81400 0.75826 0.52166 0.89130 0.84926 0.86758 -0.06955 0.15618 0.22543 1.17463 0.81391 0.72459 0.86096 0.80320 0.96564 0.72351 0.09072 0.25111 0.11182 1.17444 0.81396 0.74357 0.64942 0.89620 0.81241 0.84459 0.00922 0.07453 0.05447 1.17435 0.81405 0.75380 0.50540 0.89174 0.85794 0.87500 -0.01243 0.13112 0.18157 1.17446 0.81396 0.74442 0.67098 0.78141 0.88670 0.87893 -0.02067 0.08678 0.06001 0.50155 0.13643 0.50181 0.14839 0.50576 0.19909 0.50490 0.20387 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl Cl Cl Cl Cl S C C C C C C C C H H H H 0.044425 0.052905 0.064397 -0.014107 0.019586 0.024346 0.352873 -0.159657 -0.552334 -0.099698 -0.188527 -0.520096 -0.072806 -0.172536 -0.076973 0.362023 0.349805 0.295153 0.291223 0.00000 7.16591043e-01 7.24761471e-01 -2.26182812e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8214 1.8422 -0.5749 2.6536 -147.8335 -137.6430 -134.3583 -2.0771 -2.2814 -2.8738 -7.8885 2.3019 5.5866 -2.0771 -2.2814 -2.8738 114.8114 93.4788 -10.0244 26.8562 57.4788 -10.8083 30.7586 29.3684 -4.3484 0.7597 -8160.1673 -1396.1911 -1249.4618 176.5418 -545.0266 176.2656 246.6422 -465.5914 257.2266 -1548.6672 -1524.6061 -433.7343 67.9147 -147.6767 66.9719 0 -3464.6499732 7.301E-9 1.219E-4 -5.8649303,1.7113969,4.1535334,-1.544273,-1.6961287,-2.1365631 C01 [X(C8H4Cl6S1)] 0.716591 0.7247615 -0.2261828 @ -0.000009068 -0.000196536 0.000033020 0.000114395 0.000075189 0.000206962 -0.000121185 0.000018863 0.000190629 0.000045498 -0.000032906 0.000012009 -0.000023402 0.000025226 -0.000013964 -0.000007970 -0.000014597 0.000008179 -0.000179202 -0.000090351 -0.000146678 0.000188720 -0.000176341 0.000127704 0.000167593 0.000312328 0.000156366 0.000008312 0.000143874 -0.000126341 -0.000016550 0.000081824 -0.000053407 -0.000118307 -0.000111082 -0.000536349 -0.000013054 -0.000023047 0.000057927 -0.000036714 -0.000081654 0.000044360 -0.000009218 0.000068784 -0.000021277 0.000032018 -0.000052879 -0.000012717 -0.000020899 0.000069976 0.000065991 -0.000015612 -0.000013089 0.000020128 0.000014646 -0.000003582 -0.000012542 340.8685999999999 AuxInfo=1/0/N:14,11,15,13,10,8,12,9,6,5,4,2,3,1,7/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:19ClClClClClClSC3CC3C3CC3C3C3HHHH/rB:;;;;;;s7;s1s7;s4s8;s8;s2s3s9;s5s11;s10;s6s13s14;s9;s12;s11;s14;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000264027 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C8H4Cl6S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 340.8685999999999 0 1 AuxInfo=1/0/N:14,11,15,13,10,8,12,9,6,5,4,2,3,1,7/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:19ClClClClClClSC3CC3C3CC3C3C3HHHH/rB:;;;;;;s7;s1s7;s4s8;s8;s2s3s9;s5s11;s10;s6s13s14;s9;s12;s11;s14;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-745.inp" -scrdir="/scratch/" chk=000264027-Freq.chk nprocshared=4 mem=3GB #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 000264027 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 35 35 35 35 35 32 12 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 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| 0.000493 0.000132 0.075130 0.026690 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.805392e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1792.6318417566 214 460 214 85 85 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 0 340.8685999999999 AuxInfo=1/0/N:14,11,15,13,10,8,12,9,6,5,4,2,3,1,7/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:19ClClClClClClSC3CC3C3CC3C3C3HHHH/rB:;;;;;;s7;s1s7;s4s8;s8;s2s3s9;s5s11;s10;s6s13s14;s9;s12;s11;s14;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.409109 0.000000 3.466174 3.065745 0.000000 5.200641 5.163131 5.662326 0.000000 6.178520 9.005418 8.537323 6.429017 0.000000 7.467371 9.378175 9.664452 5.511977 3.292845 0.000000 3.123880 4.505438 3.361527 3.369815 5.538238 6.473403 0.000000 3.739987 5.504862 5.087185 2.819573 4.101267 4.638621 1.837442 0.000000 1.875959 2.798709 2.813703 3.585830 6.368975 7.075704 1.891475 2.821449 0.000000 4.647564 5.783196 5.907220 1.817237 4.612110 4.079991 2.874949 1.415651 3.483504 0.000000 4.079193 6.518120 5.935417 4.122282 2.771724 4.117430 2.793404 1.414533 3.771022 2.431279 0.000000 2.839816 1.866521 1.858120 4.166042 7.850793 8.447698 2.787304 4.113710 1.524536 4.611808 5.185627 0.000000 5.178285 7.588888 7.297117 4.625473 1.803620 2.811185 4.122197 2.454611 4.953214 2.808787 1.409449 6.401477 0.000000 5.636638 6.959759 7.273344 2.766241 4.120764 2.766283 4.181889 2.462771 4.735560 1.407238 2.824181 5.941771 2.446971 0.000000 5.861095 7.780024 7.877494 4.087387 2.810742 1.802729 4.671002 2.836229 5.348938 2.431175 2.442326 6.719818 1.412179 1.410530 0.000000 2.413921 2.938021 3.785409 2.934122 6.246537 6.481570 2.463449 2.711420 1.099749 2.951363 3.758134 2.157370 4.711939 4.091621 4.846138 0.000000 3.815002 2.410570 2.411781 3.638919 8.185596 8.470607 2.932730 4.199460 2.167610 4.456483 5.446323 1.098427 6.608690 5.814478 6.761600 2.504492 0.000000 3.872918 6.663091 5.715396 4.990068 2.890212 4.982083 2.889814 2.171296 3.911033 3.423215 1.092914 5.281263 2.171154 3.917033 3.432027 4.165409 5.686410 0.000000 6.473155 7.417460 8.001346 2.884551 4.985473 2.886310 5.051533 3.452338 5.466184 2.177263 3.916821 6.545278 3.437163 1.092641 2.174859 4.693857 6.300388 5.009665 0.000000 C8H4Cl6S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.8685999999999 AuxInfo=1/0/N:14,11,15,13,10,8,12,9,6,5,4,2,3,1,7/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:19ClClClClClClSC3CC3C3CC3C3C3HHHH/rB:;;;;;;s7;s1s7;s4s8;s8;s2s3s9;s5s11;s10;s6s13s14;s9;s12;s11;s14;/rC:;;;;;;;;;;;;;;;;;;; 0.5141593 0.1340919 0.1204897 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= 8001 NPrTT= 36366 LenC2= 6226 LenP2D= 18072. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 5.32D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 191 191 191 191 191 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -3464.49805527538 -3464.51893893582 -0.020883660438 -3464.55133592921 -0.032396993388 -3464.56223123193 -0.010895302724 -3464.63976248968 -0.077531257744 -3464.64876832782 -0.009005838148 -3464.64961370186 -0.000845374034 -3464.64971441364 -0.000100711783 -3464.64972212272 -0.000007709084 -3464.64972335826 -0.000001235535 -3464.64999931587 -0.000275957615 -3464.64999965638 -0.000000340509 -3464.64999949579 0.000000160593 -3464.64999971469 -0.000000218904 -3464.64999971887 -0.000000004171 -3464.64999971933 -0.000000000462 -3464.64999971934 -0.000000000013 -3464.64999971939 -0.000000000047 -3464.64999972 18 3.454348727872e+03 -1.180139725469e+04 3.089766685341e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754479. IVT= 158884 IEndB= 158884 NGot= 402653184 MDV= 137867786 LenX= 137867786 LenY= 137821549 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= 23005 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= 402652776 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269601792. 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= 23005 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= 1.83D-14 1.67D-09 XBig12= 3.93D+02 9.18D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.83D-14 1.67D-09 XBig12= 5.88D+01 1.53D+00. 57 vectors produced by pass 2 Test12= 1.83D-14 1.67D-09 XBig12= 6.77D-01 1.42D-01. 57 vectors produced by pass 3 Test12= 1.83D-14 1.67D-09 XBig12= 2.16D-03 5.03D-03. 57 vectors produced by pass 4 Test12= 1.83D-14 1.67D-09 XBig12= 1.28D-06 1.03D-04. 15 vectors produced by pass 5 Test12= 1.83D-14 1.67D-09 XBig12= 2.30D-10 1.39D-06. 3 vectors produced by pass 6 Test12= 1.83D-14 1.67D-09 XBig12= 6.78D-14 2.91D-08. 1 vectors produced by pass 7 Test12= 1.83D-14 1.67D-09 XBig12= 2.34D-16 1.75D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 304 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 234.583 11.202 155.320 -8.816 7.090 106.856 376.586 28.161 309.960 -26.565 21.092 206.545 (Enter /mnt/data/applications/G09/g09/l716.exe) PT979.500S Tue Mar 6 04:00:13 2018 -100.74319 -100.73876 -100.73572 -100.72534 -100.72386 -100.71316 -88.13525 -10.04665 -10.02614 -10.01481 -10.01442 -10.01052 -9.99084 -9.96802 -9.96607 -9.22207 -9.21761 -9.21457 -9.20396 -9.20248 -9.19172 -7.73594 -7.04803 -7.04389 -7.04087 -7.03414 -7.03349 -7.03038 -7.02956 -7.02889 -7.02879 -7.02646 -7.02577 -7.01806 -7.01610 -7.01519 -7.01455 -7.01382 -7.00371 -7.00327 -5.75958 -5.75477 -5.74426 -0.87388 -0.85623 -0.83651 -0.81095 -0.79578 -0.78363 -0.76602 -0.74743 -0.71152 -0.69223 -0.65344 -0.60613 -0.57341 -0.55485 -0.49607 -0.49074 -0.47729 -0.45646 -0.44466 -0.43281 -0.42929 -0.41095 -0.40849 -0.38991 -0.38084 -0.37860 -0.35657 -0.34548 -0.32811 -0.31240 -0.30720 -0.30475 -0.30218 -0.29218 -0.28979 -0.28350 -0.27917 -0.27800 -0.27306 -0.26735 -0.25157 -0.23930 -0.10192 -0.09147 -0.08770 -0.07989 -0.05990 -0.05040 -0.03670 -0.02576 -0.00451 0.02382 0.04567 0.09331 0.09948 0.11433 0.12631 0.13852 0.15606 0.16699 0.19434 0.22646 0.24465 0.25429 0.27992 0.28796 0.29015 0.30216 0.30456 0.31340 0.32124 0.32426 0.32638 0.34148 0.34741 0.34952 0.36257 0.36942 0.38548 0.39077 0.40207 0.43134 0.47050 0.47468 0.48269 0.49329 0.51956 0.54459 0.54697 0.56277 0.57419 0.58575 0.60252 0.61681 0.62291 0.64332 0.64913 0.65915 0.66832 0.67234 0.68184 0.68238 0.69042 0.69911 0.72172 0.73230 0.76534 0.76868 0.77075 0.79770 0.81843 0.84538 0.86289 0.87957 0.90339 0.92351 0.93576 0.96140 0.98513 1.00346 1.01619 1.08767 1.10876 1.13922 1.15505 1.19563 1.25315 1.35133 5.10013 5.12979 5.20685 5.82514 5.82741 5.84321 5.84788 5.85176 5.85420 5.86033 5.86270 5.86753 5.87578 5.88344 5.89020 5.89219 5.89827 5.90751 5.90874 5.92998 5.93863 7.39847 8.58503 8.66398 8.68582 8.70501 8.82580 8.88190 22.20639 22.39953 22.45904 22.52734 22.54062 22.60822 22.62437 22.73170 191.65464 217.45216 217.53754 217.56012 217.59461 217.73201 217.79784 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 Cl Cl Cl Cl Cl S C C C C C C C C H H H H 0.044488 0.052906 0.064422 -0.013982 0.019653 0.024341 0.352904 -0.159627 -0.552457 -0.100008 -0.188378 -0.520108 -0.073017 -0.172287 -0.076976 0.362039 0.349803 0.295117 0.291169 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl Cl Cl Cl Cl S C C C C C C C C 0.044488 0.052906 0.064422 -0.013982 0.019653 0.024341 0.352904 -0.159627 -0.190419 -0.100008 0.106738 -0.170305 -0.073017 0.118882 -0.076976 0.00000 -6.21493775e-01 8.06178981e-01 -2.32086380e-01 2.34583428e+02 1.12023437e+01 1.55320494e+02 -8.81604886e+00 7.09024799e+00 1.06856136e+02 -3.6384 -0.0035 -0.0033 -0.0028 2.5656 6.2673 16.7939 22.3272 36.7078 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 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