Gaussian 09 GINC-KIMIK2073 CBGUSER 000264693 EM64L-G09RevD.01 26-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 231.0553999999999 0 1 AuxInfo=1/0/N:13,8,11,10,6,9,7,12,2,1,4,5,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:19ClClSOO1C3C3C3C3C3C3C3CHHHHHH/rB:;;;;;s3s6;s6;s1s7;s2s8;s9s10;s4s5s6;s3;s8;s11;s13;s13;s13;s4;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9693.inp" -scrdir="/scratch/" chk=000264693.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 000264693 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 35 32 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 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 2 3 3 4 4 5 6 6 6 7 8 8 9 10 11 13 13 13 9 10 7 13 12 19 12 7 8 12 9 10 14 11 11 15 16 17 18 1.7173 1.7182 1.7594 1.805 1.3719 0.9977 1.2056 1.4038 1.3949 1.4951 1.3954 1.4013 1.092 1.4034 1.3954 1.0934 1.0974 1.0966 1.0994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 12 7 7 8 3 3 6 6 6 10 1 1 7 2 2 8 9 9 10 4 4 5 3 3 3 16 16 17 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 13 19 8 12 12 6 9 9 10 14 14 7 11 11 8 11 11 10 15 15 5 6 6 16 17 18 17 18 18 103.0078 112.5022 121.4953 117.8532 120.6288 113.9266 126.7726 119.1822 117.8846 121.2944 120.8208 122.096 117.2344 120.669 118.8687 119.0197 122.1113 118.6412 120.5991 120.759 121.061 109.8122 129.0913 111.835 112.1773 107.5165 108.9268 108.0314 108.1989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 7 7 7 19 19 8 8 12 12 7 7 12 12 7 7 8 8 3 3 6 6 6 6 14 14 1 1 7 7 2 2 8 8 3 3 3 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 7 7 13 13 13 12 12 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 6 9 16 17 18 5 6 3 9 3 9 10 14 10 14 4 5 4 5 1 11 1 11 2 11 2 11 10 15 10 15 9 15 9 15 -113.9495 70.0754 60.6852 -62.0443 179.1185 -4.1537 177.8265 -174.7604 1.5474 6.9629 -176.7293 -1.0379 179.1419 177.1914 -2.6288 -93.4065 88.7791 88.3012 -89.5132 -5.4756 174.8307 178.7386 -0.9551 -179.8667 -0.0596 -0.0456 179.7614 -179.8079 0.4854 -0.0997 -179.8063 -179.5733 0.1329 0.62 -179.6739 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 93 114 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= 5253 NPrTT= 25488 LenC2= 4653 LenP2D= 15036. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 5.06D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00246 0.00325 0.00735 0.01850 0.02025 0.02072 0.02083 0.02102 0.02113 0.02156 0.02171 0.02563 0.03024 0.05389 0.09776 0.10521 0.12583 0.14465 0.15986 0.15996 0.16161 0.16432 0.19142 0.22261 0.23743 0.24337 0.24934 0.25000 0.25228 0.25438 0.26143 0.26648 0.29060 0.31042 0.33479 0.33810 0.33971 0.34075 0.34397 0.34512 0.35303 0.36255 0.42191 0.43340 0.45609 0.47018 0.48103 0.48784 0.49870 0.52714 1.10007 RFO step: Lambda=-1.88031835D-07. 1 2 3 0.00259743 0.00000350 0.00000000 0.00000238 0.00000012 0.00000012 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 3.43024 3.43108 3.47756 3.57815 2.65294 1.88099 2.36216 2.70461 2.68125 2.83132 2.68197 2.65056 2.06302 2.66648 2.65492 2.06481 2.07525 2.07873 2.08153 1.75488 1.89920 2.11458 2.12709 2.04056 2.13755 2.10125 2.03897 2.08119 2.08712 2.11487 2.10983 2.02707 2.14628 2.08265 2.07623 2.12430 2.06054 2.10524 2.11739 2.12167 1.94115 2.21953 1.89532 1.91550 1.83881 1.96014 1.93021 1.91977 -1.54213 1.71473 1.14346 -1.00529 -3.07145 0.00150 -3.09919 -2.99715 0.03305 0.19305 -3.05993 -0.03054 3.11038 3.06476 -0.07750 -2.60998 0.57535 0.57826 -2.51960 -0.12594 3.01998 3.12460 -0.01267 -3.13393 0.00645 0.00834 -3.13446 3.13564 -0.00037 -0.01008 3.13709 -3.12937 0.00660 0.01343 -3.13379 -0.00009 0.00000 0.00002 0.00007 -0.00004 -0.00004 0.00020 0.00008 -0.00004 0.00005 0.00011 0.00005 0.00001 0.00004 0.00000 0.00002 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00006 0.00005 0.00001 0.00001 -0.00002 0.00004 -0.00003 -0.00001 0.00004 0.00001 -0.00005 0.00002 0.00002 -0.00004 0.00006 -0.00003 -0.00003 0.00006 0.00000 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00004 0.00004 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00020 -0.00016 -0.00032 -0.00008 -0.00004 -0.00004 -0.00013 0.00018 0.00004 0.00002 0.00000 -0.00004 -0.00004 0.00006 0.00001 -0.00004 0.00000 0.00001 -0.00003 -0.00007 0.00015 -0.00006 -0.00001 0.00010 0.00018 -0.00021 0.00003 0.00000 0.00004 -0.00005 0.00008 -0.00009 0.00001 -0.00004 -0.00005 0.00009 -0.00006 0.00015 -0.00009 -0.00004 -0.00002 0.00009 0.00007 -0.00009 0.00023 -0.00003 -0.00002 -0.00015 0.00127 0.00128 0.00023 0.00028 0.00037 0.00012 -0.00054 -0.00055 -0.00058 -0.00110 -0.00113 0.00050 0.00018 0.00102 0.00070 0.00015 -0.00056 -0.00038 -0.00108 0.00007 0.00026 0.00008 0.00026 -0.00021 -0.00007 0.00011 0.00025 0.00031 0.00026 0.00013 0.00008 -0.00010 -0.00004 -0.00024 -0.00018 -0.00003 0.00007 0.00011 0.00014 0.00004 -0.00004 0.00012 0.00012 -0.00006 -0.00003 0.00016 0.00000 0.00004 0.00000 -0.00003 0.00004 0.00001 0.00000 0.00004 0.00017 -0.00016 0.00004 -0.00003 0.00002 0.00031 -0.00017 -0.00011 0.00012 -0.00016 0.00004 0.00013 -0.00009 -0.00004 0.00008 0.00008 -0.00015 0.00016 -0.00011 -0.00005 0.00007 -0.00011 0.00004 0.00008 -0.00004 -0.00012 -0.00001 0.00007 0.00002 0.00307 0.00274 -0.00049 -0.00051 -0.00044 -0.00012 -0.00013 -0.00076 -0.00044 -0.00161 -0.00129 0.00029 0.00032 0.00110 0.00113 -0.00034 -0.00034 -0.00115 -0.00116 0.00065 0.00061 0.00031 0.00028 -0.00003 0.00005 -0.00006 0.00001 0.00001 -0.00007 0.00004 -0.00004 -0.00014 -0.00005 -0.00021 -0.00013 -0.00023 -0.00009 -0.00021 0.00006 0.00000 -0.00008 -0.00002 0.00029 -0.00002 -0.00002 0.00017 -0.00005 0.00000 0.00007 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00010 -0.00002 -0.00003 -0.00004 0.00012 0.00049 -0.00038 -0.00008 0.00012 -0.00011 -0.00001 0.00021 -0.00018 -0.00003 0.00003 0.00003 -0.00006 0.00010 0.00004 -0.00013 0.00003 -0.00013 0.00013 0.00015 -0.00013 0.00011 -0.00004 0.00005 -0.00013 0.00434 0.00402 -0.00026 -0.00023 -0.00007 0.00000 -0.00067 -0.00131 -0.00102 -0.00271 -0.00242 0.00079 0.00050 0.00212 0.00183 -0.00019 -0.00090 -0.00153 -0.00224 0.00072 0.00088 0.00039 0.00054 -0.00024 -0.00002 0.00005 0.00026 0.00032 0.00018 0.00018 0.00004 -0.00023 -0.00010 -0.00045 -0.00031 3.43001 3.43098 3.47735 3.57822 2.65295 1.88091 2.36214 2.70490 2.68123 2.83131 2.68214 2.65051 2.06302 2.66655 2.65491 2.06481 2.07525 2.07874 2.08154 1.75498 1.89919 2.11455 2.12705 2.04067 2.13804 2.10087 2.03889 2.08131 2.08701 2.11486 2.11004 2.02689 2.14625 2.08268 2.07626 2.12424 2.06064 2.10528 2.11726 2.12170 1.94102 2.21966 1.89546 1.91538 1.83892 1.96011 1.93026 1.91964 -1.53779 1.71875 1.14320 -1.00552 -3.07152 0.00150 -3.09986 -2.99845 0.03203 0.19035 -3.06235 -0.02975 3.11088 3.06688 -0.07567 -2.61017 0.57445 0.57673 -2.52184 -0.12521 3.02086 3.12499 -0.01213 -3.13417 0.00643 0.00839 -3.13419 3.13596 -0.00018 -0.00991 3.13713 -3.12960 0.00650 0.01298 -3.13410 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000195 0.000037 0.007918 0.002596 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.103757e-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 2 3 3 4 4 5 6 6 6 7 8 8 9 10 11 13 13 13 9 10 7 13 12 19 12 7 8 12 9 10 14 11 11 15 16 17 18 1.8152 1.8156 1.8402 1.8935 1.4039 0.9954 1.25 1.4312 1.4189 1.4983 1.4192 1.4026 1.0917 1.411 1.4049 1.0926 1.0982 1.1 1.1015 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-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 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 7 12 7 7 8 3 3 6 6 6 10 1 1 7 2 2 8 9 9 10 4 4 5 3 3 3 16 16 17 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 13 19 8 12 12 6 9 9 10 14 14 7 11 11 8 11 11 10 15 15 5 6 6 16 17 18 17 18 18 100.547 108.8164 121.1563 121.8733 116.9153 122.4723 120.3926 116.8246 119.2433 119.5834 121.1732 120.8845 116.1423 122.9728 119.327 118.9594 121.7135 118.0605 120.6213 121.3174 121.5627 111.2199 127.1696 108.5937 109.7502 105.3558 112.3079 110.5928 109.9945 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 13 13 7 7 7 19 19 8 8 12 12 7 7 12 12 7 7 8 8 3 3 6 6 6 6 14 14 1 1 7 7 2 2 8 3 3 3 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 7 7 13 13 13 12 12 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 6 9 16 17 18 5 6 3 9 3 9 10 14 10 14 4 5 4 5 1 11 1 11 2 11 2 11 10 15 10 15 9 15 9 -88.3573 98.2466 65.5152 -57.5988 -175.9809 0.0857 -177.5707 -171.7238 1.8939 11.0611 -175.3212 -1.7498 178.2117 175.5979 -4.4406 -149.5409 32.9651 33.1318 -144.3622 -7.2155 173.0324 179.0262 -0.7259 -179.561 0.3697 0.4781 -179.5911 179.6592 -0.0209 -0.5778 179.7421 -179.2998 0.378 0.7692 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 231.0553999999999 AuxInfo=1/0/N:13,8,11,10,6,9,7,12,2,1,4,5,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:19ClClSOO1C3C3C3C3C3C3C3CHHHHHH/rB:;;;;;s3s6;s6;s1s7;s2s8;s9s10;s4s5s6;s3;s8;s11;s13;s13;s13;s4;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.345613 0.000000 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-0.05856 -0.08980 -0.02562 -0.07210 0.00277 -0.03752 -0.00256 0.02473 0.03166 0.01875 0.02668 -0.00034 0.06056 0.08310 0.02137 -0.06621 0.00590 -0.05288 0.05524 0.06612 0.15400 0.77044 1.16878 0.10774 -0.49874 0.55902 -1.50106 0.45815 -0.09801 -0.01338 -0.15289 0.07541 -0.14892 0.22504 0.28513 -0.09612 0.64430 -0.05823 -0.16379 0.05124 -0.17025 0.22635 0.17896 0.39124 -0.30702 -0.19360 -0.05119 -0.23572 -0.50368 -0.54565 -0.86143 -0.16516 -0.17319 -0.10993 0.63691 -0.38901 -0.00758 -0.03897 -0.23755 0.34876 -0.32362 -0.20488 0.17899 0.17863 -0.07819 -0.25099 0.13583 0.65633 0.17743 0.14613 -0.37677 0.17163 -0.11190 -0.20009 0.77433 0.71935 -0.01113 0.69574 0.32479 0.21599 -0.38601 0.28574 1.79099 1.66559 -0.31384 0.11328 0.41143 -0.61260 0.41591 -0.07936 0.07158 0.03933 0.16313 0.01112 0.03324 -0.00747 0.03903 0.05817 -0.01884 0.01360 0.01135 0.05153 0.14273 -0.03026 -0.02077 -0.06316 -0.01222 0.00090 -0.16184 0.01720 -0.02467 -0.01245 0.00017 -0.01089 0.01459 0.02932 -0.00509 -0.00417 0.00000 0.00000 0.00002 0.00030 0.00000 0.00020 0.00001 0.00006 0.00001 0.00005 0.00004 -0.00006 -0.00001 0.00002 0.00008 0.00027 -0.00001 0.00001 0.00002 -0.00001 0.00004 0.00000 0.00007 0.00012 -0.00013 0.07341 0.10016 -0.00824 -0.00018 0.02498 0.00286 0.04494 0.01105 -0.12027 0.01263 -0.15073 0.08271 -0.07786 0.00090 -0.04515 -0.02547 0.05551 0.00713 0.01087 0.03544 -0.00990 0.02549 0.02715 0.01205 0.03270 -0.13478 0.03922 0.03141 0.00592 -0.00336 0.00097 -0.02185 -0.01615 0.00926 -0.00637 0.04906 -0.00363 0.00950 -0.03243 0.00240 0.03504 0.18854 0.01215 -0.02747 -0.05235 0.01381 -0.00944 -0.04675 0.02815 0.00164 -0.04794 0.01874 0.02088 -0.02517 0.05042 0.08851 0.01497 0.00658 0.02233 -0.01427 0.00757 0.03218 0.01551 0.03362 -0.00624 -0.01339 -0.01580 0.03878 -0.02971 -0.00182 0.00667 0.00756 -0.08136 0.03685 0.01911 -0.02026 0.04059 -0.08532 -0.08445 -0.09262 0.03015 0.01735 -0.23200 -0.12889 0.10453 0.02103 0.14273 0.03126 0.29279 0.12426 0.13712 0.05660 0.18872 -0.38399 0.20619 0.02869 -0.09838 -0.33523 0.36066 -0.05171 -0.51361 0.00015 0.38554 -0.44378 -0.28297 -0.06718 -0.04406 -0.57594 -0.19854 0.36619 0.15191 0.04394 -0.12185 -0.17614 0.51708 0.23044 -0.00677 0.01662 0.01500 -0.00670 -0.00018 0.00001 -0.00200 0.00116 0.00239 -0.02652 -0.00493 0.00305 -0.00440 -0.00381 -0.00477 0.00040 0.00373 -0.00068 0.00279 0.00233 -0.02504 0.00477 -0.00469 -0.00112 0.00055 0.00002 0.00002 0.00002 0.00038 -0.00005 -0.00122 0.00067 0.00041 0.00087 0.00172 0.00042 0.00044 0.00024 0.00044 0.00063 0.00025 -0.00007 0.00006 0.00001 0.00009 -0.00008 0.00009 -0.00004 -0.00042 0.00068 0.00549 -0.00521 -0.00924 0.00053 0.01022 0.00231 0.01574 0.00259 -0.04721 0.00557 -0.07668 0.04365 -0.05254 -0.00178 -0.03440 -0.02201 0.01913 -0.00027 0.00819 0.02579 -0.00701 0.01066 0.00728 0.00719 0.02313 -0.09487 0.03959 0.04139 0.00217 -0.00269 0.00208 -0.03932 -0.00292 0.00433 -0.00136 0.13429 -0.00728 0.02486 -0.14472 0.01193 0.25849 1.30211 0.12104 -0.36258 -0.40673 0.14931 -0.02120 -0.39939 0.33869 -0.03965 -0.38254 0.04933 -0.17043 -0.22013 0.37354 0.57898 0.27729 0.13946 -0.01221 -0.27892 0.39883 0.04844 0.12142 0.13734 -0.03340 0.29529 -0.29700 0.22267 -0.08285 -0.06989 0.06844 -0.00183 0.04727 0.49956 0.20742 0.11363 -0.00815 0.11648 -0.15932 0.14645 -0.19448 0.09421 -0.13211 0.08656 -0.09982 0.10681 0.09977 0.04679 -0.23888 -0.09652 -0.30061 -0.22666 -0.33518 1.16097 -0.72643 0.07733 0.05270 0.96385 -0.14222 -0.21692 0.96424 -0.41615 -0.48434 0.74949 0.36064 0.06474 -0.29831 -0.65111 -0.39362 0.14409 0.38177 -0.18148 -0.09556 -0.02204 -0.33859 -0.32265 0.01094 -0.06130 -0.03292 0.00721 -0.00082 0.00738 -0.00752 -0.01056 -0.01199 -0.02039 -0.05192 -0.00147 -0.05308 0.03418 0.06557 0.00069 -0.05318 -0.02144 0.02268 0.02604 -0.00329 -0.00006 -0.00409 -0.01122 0.00007 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 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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 0.74382 1.22403 0.97458 1.00940 1.09188 0.92187 1.80387 1.78277 1.80216 0.22663 0.22828 0.22736 0.94437 0.67679 0.91595 0.93883 0.51245 0.94796 0.74382 1.22404 0.97444 1.00977 1.08992 0.92349 1.78763 1.79911 1.80218 0.22789 0.22705 0.22750 0.73856 0.88355 0.91479 0.60837 0.84963 0.95415 0.74101 1.22739 0.97730 1.00741 1.07604 0.84458 1.79374 1.80636 1.79761 0.21174 0.20921 0.21084 0.64077 0.80765 0.69296 0.40413 0.69600 0.55255 1.13234 0.85940 0.95396 0.87279 1.11963 1.20638 1.13414 0.34592 0.44096 0.33133 1.13247 0.85920 0.97645 0.83592 1.14912 1.07552 1.18102 0.31513 0.35094 0.30461 1.17431 0.81382 0.76364 0.35792 0.91115 0.91377 0.79861 -0.13788 -0.29705 0.19376 1.17426 0.81386 0.73488 0.62862 0.88989 0.91530 0.83537 0.00912 0.14579 0.24185 1.17432 0.81400 0.75094 0.53675 0.89894 0.95497 0.78557 0.01943 0.22676 0.21766 1.17435 0.81385 0.74833 0.65408 0.96004 0.80414 0.83876 -0.08742 -0.04905 0.24005 1.17437 0.81398 0.75632 0.59808 0.83978 0.92921 0.83195 -0.04388 -0.03055 0.24947 1.17433 0.81402 0.75082 0.50269 0.93260 0.91026 0.79259 0.12657 0.00280 0.20661 1.17454 0.81378 0.80526 0.25240 0.88598 0.78198 0.81322 0.17098 0.18929 0.08229 1.17418 0.81437 0.72291 0.81521 0.95208 0.93134 0.85520 0.23698 0.21495 0.15063 0.51019 0.21201 0.50731 0.21154 0.50710 0.21284 0.50718 0.22087 0.50609 0.23039 0.46923 0.14477 -0.2574 0.3917 -0.2071 0.5125 -91.4280 -90.7603 -99.3506 0.5333 -2.4251 -7.1953 2.4183 3.0860 -5.5043 0.5333 -2.4251 -7.1953 -61.2549 -66.2721 5.5461 -26.5800 -7.0082 15.0653 -14.8009 -13.5990 5.6479 22.1222 -2336.8568 -1763.8013 -284.7744 164.8463 -25.1764 137.5810 -7.9833 19.4778 28.4882 -649.8510 -450.3723 -359.8721 -56.8740 -18.9600 45.5909 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 231.0553999999999 AuxInfo=1/0/N:13,8,11,10,6,9,7,12,2,1,4,5,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:19ClClSOO1C3C3C3C3C3C3C3CHHHHHH/rB:;;;;;s3s6;s6;s1s7;s2s8;s9s10;s4s5s6;s3;s8;s11;s13;s13;s13;s4;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.510495 0.000000 3.288115 6.492001 0.000000 6.456255 5.272837 4.471063 0.000000 5.762292 6.362870 3.131038 2.317423 0.000000 4.125272 4.107103 2.874546 2.395481 2.463811 0.000000 2.820279 4.660403 1.840248 3.682598 3.081140 1.431215 0.000000 4.620239 2.785420 4.190330 2.748779 3.609236 1.418856 2.482495 0.000000 1.815203 4.088968 2.836095 4.788315 4.448533 2.428137 1.419238 2.806529 0.000000 4.059488 1.815647 4.678030 4.133316 4.819337 2.434110 2.844780 1.402614 2.414521 0.000000 2.746462 2.782189 4.168283 5.001203 5.185127 2.834619 2.486980 2.452119 1.411041 1.404924 0.000000 5.379429 5.262606 3.233950 1.403878 1.249999 1.498272 2.560823 2.486480 3.825030 3.779444 4.329314 0.000000 4.043821 7.223553 1.893477 5.164868 3.182032 3.677995 2.871825 4.944951 3.749098 5.465896 4.992408 3.773066 0.000000 5.711826 2.929780 5.045175 2.402408 3.821073 2.175866 3.465060 1.091704 3.898143 2.178157 3.443437 2.665671 5.720733 0.000000 2.851915 2.926277 5.013097 6.063426 6.258765 3.927206 3.471083 3.444934 2.180725 2.182546 1.092649 5.421463 5.789343 4.351184 0.000000 4.812641 7.116203 2.473313 4.561088 2.406129 3.444643 3.074803 4.686650 4.146045 5.421952 5.221637 3.204264 1.098174 5.296946 6.116075 0.000000 3.554643 6.998792 2.490576 5.771286 3.953558 3.966435 3.017980 5.043906 3.503850 5.315516 4.676226 4.370730 1.100017 5.901070 5.330887 1.825680 0.000000 4.691135 8.291847 2.429645 5.952217 3.854558 4.661769 3.820424 5.980779 4.672126 6.516710 5.982398 4.605340 1.101499 6.738240 6.737184 1.808371 1.803316 0.000000 7.271549 6.199061 4.977155 0.995375 2.382384 3.257026 4.460468 3.706038 5.661900 5.102263 5.956412 1.965467 5.500996 3.284757 7.027618 4.779321 6.211816 6.178535 0.000000 0.6095617 0.4405332 0.2687667 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= 160 160 160 160 160 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 25488 LenC2= 4630 LenP2D= 14889. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 5.63D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 158 158 158 158 158 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1775.94116270480 -1775.92612708149 0.015035623311 -1776.13450615351 -0.208379072019 -1775.82988221823 0.304623935271 -1776.19372113347 -0.363838915239 -1776.22556164752 -0.031840514047 -1776.22769122742 -0.002129579903 -1776.22778377526 -0.000092547836 -1776.22779389189 -0.000010116635 -1776.22791268334 -0.000118791449 -1776.22791257746 0.000000105885 -1776.22791273105 -0.000000153593 -1776.22791304750 -0.000000316444 -1776.22791309270 -0.000000045203 -1776.22791309367 -0.000000000972 -1776.22791309385 -0.000000000177 -1776.22791309386 -0.000000000008 -1776.22791309385 0.000000000003 -1776.22791309 18 1.771494490890e+03 -6.369500298988e+03 1.738415193644e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502487. IVT= 103248 IEndB= 103248 NGot= 402653184 MDV= 306479346 LenX= 306479346 LenY= 306451349 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.01272697e-01 1.54120401e-01 -8.14801355e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 17 17 16 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.002403229 0.045713037 0.002519034 0.041530183 -0.021725286 -0.003516525 -0.025807987 0.011107944 0.031408701 -0.000608779 -0.005701443 0.029674298 -0.032276108 -0.014810520 -0.061750572 0.004510507 -0.006287557 -0.003819922 0.005295082 -0.009089465 -0.004093875 0.000901810 -0.006062050 0.000223151 0.010512270 -0.029948050 -0.002145437 -0.024865534 0.009483761 0.002115825 0.002686386 0.004125183 -0.000496965 0.023350795 0.008347363 0.039171171 -0.006008028 0.014596466 -0.026311401 0.000461117 -0.000700621 -0.000325616 -0.000287777 0.000101591 -0.000092387 0.000315702 -0.003395060 -0.001222112 0.002023312 0.002615851 0.000579037 -0.001538945 0.000246937 0.001747486 0.002209223 0.001381920 -0.003663891 0.061750572 0.017373594 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1776.25182031893 -1776.25184674554 -0.000026426618 -1776.25184653304 0.000000212504 -1776.25184696648 -0.000000433444 -1776.25184708287 -0.000000116390 -1776.25184710477 -0.000000021898 -1776.25184710572 -0.000000000946 -1776.25184710581 -0.000000000089 -1776.25184710582 -0.000000000012 -1776.25184710581 0.000000000008 -1776.25184711 10 1.770478774942e+03 -6.313588867750e+03 1.711224313754e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502487. IVT= 103248 IEndB= 103248 NGot= 402653184 MDV= 306479346 LenX= 306479346 LenY= 306451349 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= 13861 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.725217 -100.720848 -88.092098 -18.828277 -18.786698 -10.060664 -9.998834 -9.997394 -9.975858 -9.967799 -9.954611 -9.949351 -9.918423 -9.204173 -9.199776 -7.692903 -7.030146 -7.025891 -7.016147 -7.015674 -7.011892 -7.010983 -5.717005 -5.711809 -5.700601 -1.035853 -0.955325 -0.850871 -0.812064 -0.782694 -0.734379 -0.718691 -0.678548 -0.638454 -0.593519 -0.571260 -0.543845 -0.488099 -0.472664 -0.458842 -0.432647 -0.420705 -0.413025 -0.405614 -0.388335 -0.381711 -0.378123 -0.368208 -0.359879 -0.349729 -0.330178 -0.305809 -0.294987 -0.291831 -0.291405 -0.283039 -0.258929 -0.250410 -0.241774 -0.198262 -0.112546 -0.079410 -0.054379 -0.037988 -0.017456 0.008823 0.025425 0.026834 0.069132 0.112743 0.123062 0.126001 0.132005 0.151698 0.161294 0.165821 0.191393 0.207983 0.225911 0.230368 0.244192 0.258355 0.259575 0.272696 0.278378 0.280911 0.314358 0.328380 0.334954 0.341693 0.351875 0.357320 0.368774 0.382172 0.387684 0.401406 0.406751 0.427269 0.440770 0.454526 0.480490 0.491093 0.508056 0.515580 0.531575 0.558266 0.594348 0.599251 0.604962 0.618034 0.620995 0.653695 0.669169 0.677070 0.693390 0.707107 0.731730 0.748968 0.762546 0.784966 0.811170 0.834973 0.858874 0.881162 0.898631 0.926613 0.947475 0.964341 0.971588 1.001582 1.042836 1.075344 1.100644 1.116106 1.141563 1.162783 1.197491 1.256941 1.368621 1.548770 1.681233 5.137612 5.174967 5.200271 5.852228 5.865708 5.882087 5.889157 5.895548 5.909131 7.460663 8.770167 8.852274 22.217484 22.454520 22.498800 22.547029 22.561808 22.632850 22.663481 22.753724 41.429252 41.520759 191.715299 217.663561 217.762873 137.016868 137.016839 121.096172 29.116187 29.116826 15.956602 15.955852 15.955977 15.955406 15.954084 15.953706 15.953310 15.956490 21.398173 21.398238 18.393063 20.478875 20.478746 20.497712 20.497888 20.497542 20.498299 17.452343 17.460533 17.474750 2.508004 2.855234 1.788659 2.512272 2.306683 2.081292 2.092248 1.964550 1.699808 1.862444 1.836212 1.898946 1.785011 1.446686 1.546953 2.196802 1.843379 1.652925 1.671951 1.315517 1.505609 1.173846 1.571032 1.995994 1.860234 1.757383 1.832568 2.250404 2.361262 2.105580 2.368320 2.032839 2.200890 1.813893 2.013479 1.830094 1.657174 2.672086 2.130549 2.678128 1.935753 2.420166 1.767763 1.936007 1.858565 1.493307 1.424966 1.690686 1.096075 1.253407 1.523800 1.162126 1.958990 1.368625 1.886653 1.525099 1.238394 1.361206 1.485159 1.528365 1.480307 1.969264 1.538442 1.613261 1.819023 2.150589 1.650047 2.135152 2.481045 1.763004 1.848864 2.049216 2.357592 1.791795 2.126519 2.601826 2.729961 2.439540 1.860495 3.056495 2.553764 2.727683 2.807222 2.548319 2.718148 3.079181 2.776864 3.099866 2.888175 3.022065 2.874348 2.509227 2.733556 2.837939 2.690704 2.932429 2.609830 3.040070 2.724363 2.960510 2.920368 3.080637 2.893942 3.083975 3.036480 2.647212 2.736227 2.978649 3.494265 3.370012 2.727439 3.517043 2.903066 3.109992 4.781467 5.234146 13.884364 13.853746 13.885641 16.517831 16.515228 16.537727 16.561388 16.571349 16.514972 29.768386 34.833569 34.894086 57.408679 57.404765 57.403073 57.393367 57.404495 57.393520 57.398998 57.384662 105.855366 105.841956 495.270687 561.892412 561.999998 1.770478774942D+03 PT1933.100S 2018-02-26T14:53:29.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl S O O C C C C C C C C H H H H H H 0.027003 0.014106 0.302724 -0.396849 -0.180362 0.507949 -0.388945 -0.379360 -0.097125 -0.118731 -0.213296 0.030279 -0.867870 0.277799 0.281150 0.280054 0.271944 0.263523 0.386006 0.00000 -10.06066 -9.99883 -9.99739 -9.97586 -9.96780 -9.95461 -9.94935 -9.91842 -9.20417 -9.19978 -7.69290 -7.03015 -7.02589 -7.01615 -7.01567 -7.01189 -7.01098 -5.71700 -5.71181 -5.70060 -1.03585 -0.95533 -0.85087 -0.81206 -0.78269 -0.73438 -0.71869 -0.67855 -0.63845 -0.59352 -0.57126 -0.54384 -0.48810 -0.47266 -0.45884 -0.43265 -0.42071 -0.41302 -0.40561 -0.38834 -0.38171 -0.37812 -0.36821 -0.35988 -0.34973 -0.33018 -0.30581 -0.29499 -0.29183 -0.29140 -0.28304 -0.25893 -0.25041 -0.24177 -0.19826 -0.11255 -0.07941 -0.05438 -0.03799 -0.01746 0.00882 0.02543 0.02683 0.06913 0.11274 0.12306 0.12600 0.13200 0.15170 0.16129 0.16582 0.19139 0.20798 0.22591 0.23037 0.24419 0.25835 0.25958 0.27270 0.27838 0.28091 0.31436 0.32838 0.33495 0.34169 0.35188 0.35732 0.36877 0.38217 0.38768 0.40141 0.40675 0.42727 0.44077 0.45453 0.48049 0.49109 0.50806 0.51558 0.53158 0.55827 0.59435 0.59925 0.60496 0.61803 0.62099 0.65369 0.66917 0.67707 0.69339 0.70711 0.73173 0.74897 0.76255 0.78497 0.81117 0.83497 0.85887 0.88116 0.89863 0.92661 0.94747 0.96434 0.97159 1.00158 1.04284 1.07534 1.10064 1.11611 1.14156 1.16278 1.19749 1.25694 1.36862 1.54877 1.68123 5.13761 5.17497 5.20027 5.85223 5.86571 5.88209 5.88916 5.89555 5.90913 7.46066 8.77017 8.85227 22.21748 22.45452 22.49880 22.54703 22.56181 22.63285 22.66348 22.75372 41.42925 41.52076 191.71530 217.66356 217.76287 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.72522 -100.72085 -88.09210 -18.82828 -18.78670 -10.06066 -9.99883 -9.99739 -9.97586 -9.96780 -9.95461 -9.94935 -9.91842 -9.20417 -9.19978 -7.69290 -7.03015 -7.02589 -7.01615 -7.01567 -7.01189 -7.01098 -5.71700 -5.71181 -5.70060 -1.03585 -0.95533 -0.85087 -0.81206 -0.78269 -0.73438 -0.71869 -0.67855 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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 0.74385 1.22400 0.97492 1.00974 1.09443 0.92335 1.80356 1.78139 1.80228 0.22701 0.22895 0.22773 0.93668 0.65183 0.91309 0.94475 0.55286 0.96705 0.74384 1.22401 0.97477 1.01010 1.09175 0.92651 1.78796 1.79697 1.80242 0.22835 0.22759 0.22776 0.73642 0.85156 0.91450 0.66994 0.84058 0.97172 0.74106 1.22733 0.97810 1.00749 1.08155 0.85346 1.79535 1.80593 1.79362 0.21171 0.20994 0.21194 0.65726 0.79443 0.63425 0.47631 0.74653 0.51456 1.13237 0.85938 0.95364 0.89458 1.15714 1.05595 1.23059 0.38207 0.28798 0.47299 1.13255 0.85913 0.97675 0.86564 1.09396 1.23319 1.04431 0.24663 0.42223 0.34967 1.17436 0.81391 0.75723 0.43991 0.89297 0.90772 0.80038 -0.12685 -0.26869 0.22039 1.17441 0.81386 0.73211 0.67123 0.87713 0.89170 0.79567 0.04589 0.15512 0.22857 1.17436 0.81397 0.75410 0.54955 0.89153 0.96712 0.76223 -0.02037 0.20345 0.20567 1.17451 0.81386 0.74776 0.68625 0.94363 0.76662 0.81895 -0.12659 -0.01437 0.24783 1.17449 0.81397 0.74996 0.65432 0.82345 0.89594 0.82213 -0.04902 -0.05509 0.24984 1.17437 0.81403 0.75530 0.51087 0.94152 0.90396 0.77548 0.13844 -0.01511 0.20596 1.17463 0.81384 0.80429 0.26543 0.90009 0.79331 0.74609 0.13948 0.11971 0.14203 1.17430 0.81434 0.72562 0.82305 0.92410 0.97078 0.78992 0.22162 0.24832 0.14273 0.50614 0.19446 0.50579 0.20408 0.50290 0.19232 0.50733 0.22876 0.50626 0.23978 0.47103 0.13978 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl S O O C C C C C C C C H H H H H H -0.007469 -0.026730 0.259186 -0.426702 -0.224051 0.388664 -0.385702 -0.301615 -0.058456 -0.079995 -0.204811 0.101089 -0.834779 0.299401 0.290132 0.304776 0.263909 0.253969 0.389184 0.00000 -7.89988167e-02 -5.54481865e-01 -4.01267077e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2008 -1.4094 -1.0199 1.7512 -95.6537 -91.2546 -97.1970 4.8333 0.4545 -4.0451 -0.9519 3.4472 -2.4953 4.8333 0.4545 -4.0451 -52.6576 -120.8744 -9.9797 -49.5440 -21.5326 -0.9439 -21.8427 -25.9668 -8.6464 13.0008 -2501.4374 -2017.1629 -237.2714 193.2008 -29.9979 227.1921 17.3390 -15.2714 47.0898 -668.1818 -460.2588 -394.5132 -25.5458 -9.4526 55.3688 0 -1776.2518471 4.203E-9 6.466E-5 -0.7077145,2.5628826,-1.8551681,3.5934744,0.3379287,-3.0074204 C01 [X(C8H6Cl2O2S1)] -0.0789988 -0.5544819 -0.4012671 @ 0.000006775 -0.000087592 0.000007377 -0.000001914 -0.000005540 0.000006014 0.000023800 0.000032817 0.000056650 -0.000026713 0.000031502 -0.000014816 -0.000147890 0.000104914 -0.000095328 0.000085252 -0.000127917 -0.000037884 -0.000096407 0.000004156 0.000010817 -0.000059973 0.000080427 0.000007345 0.000086176 0.000214233 0.000005666 0.000119898 -0.000020732 -0.000003705 -0.000074588 -0.000073336 0.000000200 0.000083739 -0.000160595 0.000131107 -0.000041644 0.000000494 -0.000053471 -0.000017830 -0.000013382 -0.000017570 0.000017423 0.000004176 0.000000010 0.000005321 -0.000021148 -0.000009949 0.000009109 0.000003616 -0.000005575 -0.000000207 0.000013404 0.000002024 0.000029675 0.000020502 0.000011088 231.0553999999999 AuxInfo=1/0/N:13,8,11,10,6,9,7,12,2,1,4,5,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:19ClClSOO1C3C3C3C3C3C3C3CHHHHHH/rB:;;;;;s3s6;s6;s1s7;s2s8;s9s10;s4s5s6;s3;s8;s11;s13;s13;s13;s4;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000264693 EM64L-G09RevD.01 26-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C8H6Cl2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 231.0553999999999 0 1 AuxInfo=1/0/N:13,8,11,10,6,9,7,12,2,1,4,5,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:19ClClSOO1C3C3C3C3C3C3C3CHHHHHH/rB:;;;;;s3s6;s6;s1s7;s2s8;s9s10;s4s5s6;s3;s8;s11;s13;s13;s13;s4;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10478.inp" -scrdir="/scratch/" chk=000264693-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 000264693 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 35 32 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 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| 0.000254 0.000084 0.028777 0.007043 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.660413e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1055.6339715710 166 372 166 60 60 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 0 231.0553999999999 AuxInfo=1/0/N:13,8,11,10,6,9,7,12,2,1,4,5,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:19ClClSOO1C3C3C3C3C3C3C3CHHHHHH/rB:;;;;;s3s6;s6;s1s7;s2s8;s9s10;s4s5s6;s3;s8;s11;s13;s13;s13;s4;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.510494 0.000000 3.288116 6.492001 0.000000 6.456255 5.272836 4.471063 0.000000 5.762292 6.362869 3.131037 2.317423 0.000000 4.125272 4.107102 2.874546 2.395481 2.463811 0.000000 2.820280 4.660402 1.840249 3.682598 3.081140 1.431215 0.000000 4.620239 2.785420 4.190330 2.748779 3.609235 1.418856 2.482494 0.000000 1.815204 4.088967 2.836096 4.788315 4.448533 2.428136 1.419238 2.806528 0.000000 4.059488 1.815646 4.678030 4.133316 4.819337 2.434110 2.844780 1.402614 2.414521 0.000000 2.746462 2.782188 4.168283 5.001203 5.185126 2.834618 2.486980 2.452118 1.411041 1.404924 0.000000 5.379429 5.262605 3.233950 1.403878 1.249998 1.498272 2.560822 2.486480 3.825030 3.779445 4.329314 0.000000 4.043821 7.223552 1.893477 5.164868 3.182032 3.677995 2.871825 4.944951 3.749098 5.465896 4.992408 3.773066 0.000000 5.711826 2.929779 5.045175 2.402408 3.821073 2.175866 3.465059 1.091704 3.898142 2.178157 3.443436 2.665671 5.720733 0.000000 2.851915 2.926277 5.013097 6.063426 6.258765 3.927206 3.471083 3.444934 2.180724 2.182546 1.092650 5.421463 5.789342 4.351184 0.000000 4.812641 7.116203 2.473313 4.561089 2.406128 3.444643 3.074803 4.686650 4.146046 5.421953 5.221638 3.204264 1.098174 5.296946 6.116075 0.000000 3.554643 6.998792 2.490576 5.771286 3.953558 3.966435 3.017980 5.043906 3.503850 5.315516 4.676227 4.370730 1.100017 5.901070 5.330887 1.825680 0.000000 4.691135 8.291846 2.429645 5.952217 3.854558 4.661768 3.820424 5.980778 4.672126 6.516710 5.982398 4.605340 1.101499 6.738240 6.737184 1.808371 1.803316 0.000000 7.271550 6.199060 4.977155 0.995375 2.382385 3.257026 4.460468 3.706038 5.661900 5.102263 5.956412 1.965467 5.500997 3.284757 7.027619 4.779322 6.211817 6.178535 0.000000 C8H6Cl2O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 231.0553999999999 AuxInfo=1/0/N:13,8,11,10,6,9,7,12,2,1,4,5,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:19ClClSOO1C3C3C3C3C3C3C3CHHHHHH/rB:;;;;;s3s6;s6;s1s7;s2s8;s9s10;s4s5s6;s3;s8;s11;s13;s13;s13;s4;/rC:;;;;;;;;;;;;;;;;;;; 0.6095617 0.4405332 0.2687667 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 25488 LenC2= 4630 LenP2D= 14889. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 5.63D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 158 158 158 158 158 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1775.99035822017 -1775.93306219638 0.057296023787 -1776.11717375635 -0.184111559963 -1776.09205832783 0.025115428516 -1776.24556115371 -0.153502825877 -1776.24971039776 -0.004149244051 -1776.25154312321 -0.001832725450 -1776.25171817220 -0.000175048986 -1776.25172727102 -0.000009098820 -1776.25172890767 -0.000001636657 -1776.25182058898 -0.000091681310 -1776.25182072204 -0.000000133063 -1776.25182041566 0.000000306387 -1776.25182089505 -0.000000479393 -1776.25182090072 -0.000000005674 -1776.25182090228 -0.000000001560 -1776.25182090237 -0.000000000086 -1776.25182090235 0.000000000020 -1776.25182090236 -0.000000000012 -1776.25182090 19 1.770478790008e+03 -6.313588970893e+03 1.711224388412e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502755. IVT= 103516 IEndB= 103516 NGot= 402653184 MDV= 306479078 LenX= 306479078 LenY= 306451081 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= 13861 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= 402652824 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98405200. 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= 13861 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= 1.06D-14 1.67D-09 XBig12= 3.84D+02 8.87D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.06D-14 1.67D-09 XBig12= 1.37D+02 2.37D+00. 57 vectors produced by pass 2 Test12= 1.06D-14 1.67D-09 XBig12= 8.95D-01 1.58D-01. 57 vectors produced by pass 3 Test12= 1.06D-14 1.67D-09 XBig12= 1.59D-03 4.72D-03. 51 vectors produced by pass 4 Test12= 1.06D-14 1.67D-09 XBig12= 5.06D-07 6.87D-05. 12 vectors produced by pass 5 Test12= 1.06D-14 1.67D-09 XBig12= 7.73D-11 1.02D-06. 3 vectors produced by pass 6 Test12= 1.06D-14 1.67D-09 XBig12= 1.87D-14 2.24D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 294 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 181.200 3.635 144.348 -3.977 -0.651 66.154 350.775 11.061 269.989 -10.355 0.406 112.379 (Enter /mnt/data/applications/G09/g09/l716.exe) PT706.400S 2018-02-26T14:56:53.000+01:00 -100.72522 -100.72085 -88.09209 -18.82828 -18.78670 -10.06066 -9.99883 -9.99740 -9.97585 -9.96780 -9.95461 -9.94935 -9.91842 -9.20417 -9.19978 -7.69290 -7.03015 -7.02590 -7.01615 -7.01568 -7.01190 -7.01099 -5.71700 -5.71181 -5.70060 -1.03585 -0.95533 -0.85087 -0.81206 -0.78269 -0.73438 -0.71869 -0.67855 -0.63845 -0.59352 -0.57126 -0.54384 -0.48810 -0.47266 -0.45884 -0.43265 -0.42071 -0.41302 -0.40561 -0.38834 -0.38171 -0.37812 -0.36821 -0.35988 -0.34973 -0.33018 -0.30581 -0.29498 -0.29183 -0.29140 -0.28304 -0.25893 -0.25041 -0.24177 -0.19826 -0.11254 -0.07941 -0.05438 -0.03799 -0.01745 0.00883 0.02543 0.02684 0.06914 0.11274 0.12307 0.12601 0.13200 0.15170 0.16130 0.16583 0.19137 0.20800 0.22593 0.23037 0.24417 0.25835 0.25959 0.27269 0.27838 0.28089 0.31434 0.32841 0.33496 0.34172 0.35187 0.35730 0.36874 0.38217 0.38769 0.40142 0.40678 0.42726 0.44077 0.45451 0.48051 0.49111 0.50805 0.51561 0.53159 0.55828 0.59437 0.59927 0.60495 0.61804 0.62102 0.65373 0.66916 0.67706 0.69340 0.70711 0.73172 0.74899 0.76255 0.78497 0.81118 0.83498 0.85887 0.88117 0.89863 0.92661 0.94747 0.96436 0.97157 1.00157 1.04284 1.07534 1.10059 1.11609 1.14156 1.16278 1.19745 1.25694 1.36863 1.54877 1.68125 5.13762 5.17498 5.20028 5.85225 5.86573 5.88208 5.88918 5.89557 5.90913 7.46067 8.77017 8.85227 22.21748 22.45452 22.49880 22.54703 22.56181 22.63285 22.66348 22.75372 41.42925 41.52076 191.71530 217.66356 217.76287 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 S O O C C C C C C C C H H H H H H -0.007485 -0.026723 0.259251 -0.426737 -0.224049 0.388541 -0.385579 -0.301415 -0.058357 -0.080058 -0.204887 0.101048 -0.834819 0.299288 0.290143 0.304759 0.263921 0.253965 0.389191 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl Cl S O O C C C C C C C C -0.007485 -0.026723 0.259251 -0.037545 -0.224049 0.388541 -0.385579 -0.002127 -0.058357 -0.080058 0.085256 0.101048 -0.012173 0.00000 1.88366722e-01 5.03472622e-01 4.30904210e-01 1.81199746e+02 3.63483009e+00 1.44347772e+02 -3.97729212e+00 -6.51468217e-01 6.61544850e+01 -8.0756 0.0018 0.0019 0.0023 1.2043 8.4417 36.9701 47.8122 78.3470 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 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