Gaussian 09 GINC-KIMIK2032 CBGUSER 000112804 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 213.87619999999993 0 1 AuxInfo=1/0/N:8,9,7,5,6,10,1,2,3,4/E:(1,2)(8,9,10)/rA:20ClClClClCCCCCCHHHHHHHHHH/rB:;;;;s1s5;s6;s5;s5;s2s3s4s7;s5;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8462.inp" -scrdir="/scratch/" chk=000112804.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000112804 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 35 35 35 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 5 5 5 6 6 7 7 7 8 8 8 9 9 9 6 10 10 10 6 8 9 11 7 12 10 13 14 15 16 17 18 19 20 1.7961 1.7922 1.785 1.8018 1.5538 1.5334 1.5323 1.0987 1.5488 1.0949 1.5445 1.0971 1.0989 1.0933 1.094 1.0964 1.0955 1.0949 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 6 6 6 8 8 9 1 1 1 5 5 7 6 6 6 10 10 13 5 5 5 15 15 16 5 5 5 18 18 19 2 2 2 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 8 9 11 9 11 11 5 7 12 7 12 12 10 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 3 4 7 4 7 7 112.0218 114.0597 107.0208 109.8284 107.0832 106.3913 110.573 110.9422 105.7469 111.9249 107.9967 109.4196 117.6964 108.9944 108.0925 106.4834 109.0309 105.9433 112.0516 112.4764 110.0792 108.5938 106.2136 107.1177 110.5541 110.6561 111.9851 107.6686 107.566 108.2507 108.9418 107.5082 111.0658 107.441 113.1851 108.4803 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 8 8 8 9 9 9 11 11 11 6 6 6 9 9 9 11 11 11 6 6 6 8 8 8 11 11 11 1 1 1 5 5 5 12 12 12 6 6 6 13 13 13 14 14 14 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 1 7 12 1 7 12 1 7 12 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 10 13 14 10 13 14 10 13 14 2 3 4 2 3 4 2 3 4 65.038 -59.1987 -179.7027 -60.504 175.2593 54.7554 -177.8834 57.8799 -62.624 63.9332 -58.7435 -178.109 -168.2359 69.0875 -50.278 -53.108 -175.7846 64.8499 -171.5117 -52.3174 68.5557 61.7968 -179.0089 -58.1358 -53.7704 65.424 -173.7029 56.7297 -64.5756 -179.2885 -179.24 59.4546 -55.2583 -59.5677 179.127 64.414 -179.9954 -57.0809 62.0579 -57.4019 65.5126 -175.3486 56.4945 179.4091 -61.4522 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 110 120 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 20 20 20 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= 4656 NPrTT= 21146 LenC2= 4171 LenP2D= 12893. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 2.89D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00168 0.00323 0.00337 0.00582 0.00823 0.03166 0.03321 0.03724 0.04655 0.04691 0.05075 0.05367 0.05463 0.05501 0.05599 0.05639 0.07732 0.08994 0.09372 0.10105 0.11978 0.13912 0.15355 0.15989 0.16006 0.16026 0.16093 0.16118 0.17264 0.17749 0.17943 0.18619 0.22837 0.23894 0.25110 0.25697 0.26901 0.27357 0.28135 0.28858 0.29190 0.30766 0.32970 0.33855 0.33887 0.34107 0.34218 0.34241 0.34273 0.34309 0.34419 0.34453 0.38457 0.38749 RFO step: Lambda=-6.39969997D-07. 1 2 0.00109124 0.00000081 0.00000109 0.00000075 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 A32 A33 A34 A35 A36 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 3.62463 3.54099 3.50104 3.55116 2.92046 2.92239 2.91921 2.10481 2.92253 2.08372 2.88903 2.08587 2.09114 2.08880 2.08691 2.08733 2.08799 2.08988 2.08649 1.97672 1.95185 1.81464 1.94232 1.88975 1.88059 1.91538 1.89812 1.79232 1.97746 1.92298 1.94827 2.01884 1.92612 1.90402 1.88703 1.85014 1.87105 1.96347 1.92611 1.92006 1.88589 1.87803 1.88801 1.92437 1.94718 1.93133 1.88491 1.88867 1.88557 1.89397 1.88103 1.89933 1.89460 1.97095 1.92172 1.10361 -1.02166 3.06485 -1.10803 3.04989 0.85322 -3.13232 1.02560 -1.17107 0.96834 -1.13936 3.06183 -3.09819 1.07730 -1.00470 -1.03444 3.14104 1.05905 -3.02746 -0.93305 1.16688 1.02557 3.11997 -1.06329 -1.04369 1.05072 -3.13254 1.70014 -0.44870 -2.50005 -2.44815 1.68619 -0.36516 -0.26503 -2.41387 1.81796 3.12287 -1.05609 1.06476 -0.99102 1.11321 -3.04913 1.01058 3.11481 -1.04753 0.00001 -0.00014 0.00013 0.00021 0.00019 0.00004 0.00001 0.00001 -0.00007 0.00003 -0.00010 0.00007 -0.00004 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00002 0.00008 -0.00007 0.00000 0.00001 -0.00004 0.00002 0.00006 0.00004 -0.00006 -0.00001 0.00002 -0.00006 -0.00014 0.00006 0.00002 0.00005 0.00005 -0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00003 0.00005 0.00003 -0.00008 -0.00003 0.00006 -0.00003 0.00003 0.00004 -0.00005 0.00001 0.00005 -0.00004 0.00003 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00003 -0.00003 -0.00003 -0.00003 0.00000 -0.00001 0.00000 -0.00005 -0.00006 -0.00007 0.00005 0.00004 0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00006 0.00001 0.00000 -0.00004 0.00002 0.00001 -0.00003 0.00002 -0.00017 0.00001 0.00023 0.00014 0.00008 0.00000 0.00000 -0.00019 0.00000 0.00038 0.00000 -0.00006 0.00002 0.00000 0.00005 0.00006 0.00003 0.00000 0.00041 -0.00007 0.00005 -0.00021 -0.00016 -0.00002 0.00048 -0.00022 -0.00031 0.00022 0.00009 -0.00029 -0.00034 -0.00011 -0.00030 0.00042 0.00026 0.00012 0.00016 -0.00003 -0.00009 0.00000 -0.00007 0.00003 0.00003 0.00008 -0.00001 -0.00005 -0.00004 -0.00002 -0.00031 0.00012 0.00017 -0.00004 -0.00005 0.00012 0.00123 0.00100 0.00116 0.00124 0.00102 0.00117 0.00127 0.00104 0.00120 -0.00067 -0.00075 -0.00072 -0.00061 -0.00069 -0.00065 -0.00087 -0.00095 -0.00091 0.00028 0.00029 0.00032 -0.00004 -0.00003 0.00000 0.00030 0.00031 0.00034 -0.00194 -0.00215 -0.00205 -0.00133 -0.00154 -0.00145 -0.00128 -0.00149 -0.00140 -0.00041 -0.00072 -0.00073 -0.00047 -0.00077 -0.00078 -0.00001 -0.00031 -0.00032 -0.00036 -0.00117 0.00034 0.00066 0.00022 -0.00005 0.00003 -0.00001 -0.00006 0.00000 -0.00054 0.00011 -0.00003 -0.00003 -0.00005 -0.00006 -0.00012 -0.00004 0.00002 0.00010 -0.00011 -0.00016 0.00024 -0.00002 -0.00009 0.00023 0.00075 -0.00001 -0.00007 -0.00033 -0.00054 -0.00011 0.00046 0.00000 -0.00008 -0.00019 -0.00012 -0.00011 0.00002 0.00008 -0.00003 0.00008 -0.00005 -0.00005 -0.00014 -0.00008 0.00010 0.00010 0.00008 0.00032 -0.00009 0.00041 -0.00010 -0.00040 -0.00012 0.00059 -0.00050 0.00053 0.00027 -0.00081 0.00022 0.00052 -0.00056 0.00046 0.00061 0.00070 0.00069 0.00074 0.00083 0.00083 0.00076 0.00085 0.00084 -0.00051 -0.00051 -0.00055 -0.00075 -0.00075 -0.00079 -0.00081 -0.00081 -0.00084 0.00060 0.00041 0.00029 0.00139 0.00120 0.00108 0.00047 0.00028 0.00016 -0.00076 -0.00033 -0.00082 -0.00030 0.00013 -0.00036 -0.00056 -0.00013 -0.00062 -0.00033 -0.00134 0.00034 0.00089 0.00036 0.00004 0.00003 -0.00001 -0.00024 0.00000 -0.00016 0.00011 -0.00009 -0.00001 -0.00005 -0.00001 -0.00006 -0.00001 0.00002 0.00050 -0.00017 -0.00010 0.00002 -0.00018 -0.00011 0.00071 0.00053 -0.00032 0.00015 -0.00024 -0.00083 -0.00046 0.00035 -0.00030 0.00034 0.00007 0.00001 0.00005 -0.00001 0.00000 -0.00003 0.00001 -0.00002 -0.00002 -0.00006 -0.00009 0.00005 0.00006 0.00007 0.00001 0.00003 0.00058 -0.00014 -0.00045 -0.00001 0.00181 0.00051 0.00169 0.00151 0.00021 0.00139 0.00179 0.00048 0.00166 -0.00007 -0.00005 -0.00002 0.00013 0.00014 0.00017 -0.00011 -0.00010 -0.00006 -0.00023 -0.00022 -0.00023 -0.00079 -0.00078 -0.00079 -0.00051 -0.00050 -0.00051 -0.00133 -0.00173 -0.00177 0.00007 -0.00034 -0.00037 -0.00081 -0.00121 -0.00124 -0.00117 -0.00105 -0.00155 -0.00076 -0.00064 -0.00114 -0.00056 -0.00044 -0.00094 3.62430 3.53965 3.50138 3.55205 2.92081 2.92243 2.91924 2.10480 2.92229 2.08372 2.88888 2.08598 2.09106 2.08879 2.08685 2.08732 2.08792 2.08987 2.08650 1.97722 1.95168 1.81454 1.94234 1.88957 1.88048 1.91609 1.89865 1.79200 1.97761 1.92274 1.94744 2.01838 1.92647 1.90373 1.88737 1.85021 1.87106 1.96352 1.92610 1.92006 1.88586 1.87804 1.88799 1.92435 1.94713 1.93124 1.88496 1.88873 1.88564 1.89398 1.88106 1.89991 1.89446 1.97050 1.92171 1.10542 -1.02115 3.06654 -1.10651 3.05010 0.85461 -3.13053 1.02608 -1.16941 0.96827 -1.13941 3.06181 -3.09806 1.07744 -1.00452 -1.03455 3.14095 1.05898 -3.02768 -0.93326 1.16665 1.02478 3.11920 -1.06407 -1.04419 1.05023 -3.13305 1.69881 -0.45044 -2.50182 -2.44809 1.68586 -0.36553 -0.26584 -2.41508 1.81672 3.12170 -1.05714 1.06321 -0.99179 1.11257 -3.05027 1.01002 3.11437 -1.04847 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000211 0.000051 0.004363 0.001091 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.670179e-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 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 6 10 10 10 6 8 9 11 7 12 10 13 14 15 16 17 18 19 20 1.9181 1.8738 1.8527 1.8792 1.5454 1.5465 1.5448 1.1138 1.5465 1.1027 1.5288 1.1038 1.1066 1.1053 1.1043 1.1046 1.1049 1.1059 1.1041 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 6 6 6 8 8 9 1 1 1 5 5 7 6 6 6 10 10 13 5 5 5 15 15 16 5 5 5 18 18 19 2 2 2 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 8 9 11 9 11 11 5 7 12 7 12 12 10 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 3 4 7 4 7 7 113.2577 111.8328 103.9712 111.2865 108.2747 107.7501 109.7433 108.7544 102.6925 113.3 110.1784 111.6275 115.6708 110.3584 109.0926 108.1189 106.0052 107.2032 112.4986 110.3578 110.0116 108.0538 107.6034 108.1753 110.2584 111.5655 110.6569 107.9974 108.2127 108.0351 108.5166 107.7751 108.8236 108.5526 112.9272 110.1065 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 8 8 8 9 9 9 11 11 11 6 6 6 9 9 9 11 11 11 6 6 6 8 8 8 11 11 11 1 1 1 5 5 5 12 12 12 6 6 6 13 13 13 14 14 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 1 7 12 1 7 12 1 7 12 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 10 13 14 10 13 14 10 13 14 2 3 4 2 3 4 2 3 63.2319 -58.5368 175.603 -63.4852 174.7461 48.8858 -179.4685 58.7628 -67.0975 55.4817 -65.2804 175.4301 -177.5132 61.7246 -57.5649 -59.2693 179.9686 60.6791 -173.4604 -53.4596 66.8572 58.7606 178.7614 -60.9218 -59.7988 60.202 -179.4812 97.4108 -25.7087 -143.2425 -140.2688 96.6116 -20.9222 -15.1853 -138.3048 104.1614 178.9273 -60.5092 61.0063 -56.7814 63.7821 -174.7024 57.9019 178.4653 -DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 213.87619999999993 AuxInfo=1/0/N:8,9,7,5,6,10,1,2,3,4/E:(1,2)(8,9,10)/rA:20ClClClClCCCCCCHHHHHHHHHH/rB:;;;;s1s5;s6;s5;s5;s2s3s4s7;s5;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.899991 0.000000 2.860871 2.911216 0.000000 4.039058 2.898527 2.891539 0.000000 2.757150 5.308476 4.735174 4.646474 0.000000 1.796143 4.210010 3.306254 3.262658 1.553810 0.000000 2.759272 2.754510 2.782587 2.719632 2.571053 1.548810 0.000000 3.232367 5.522349 5.051113 5.602770 1.533416 2.559781 3.053155 0.000000 3.219141 6.705217 5.728483 5.599300 1.532312 2.589142 3.953367 2.508661 0.000000 3.259991 1.792178 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15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 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 C 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74382 1.22405 0.97404 1.01138 1.07949 0.93784 1.80353 1.79077 1.79455 0.22741 0.22840 0.22803 0.93129 0.77009 0.81914 0.95577 0.72698 0.77057 0.74386 1.22398 0.97476 1.01073 1.09125 0.90254 1.79309 1.79237 1.80228 0.22794 0.22805 0.22700 0.80259 0.79268 0.92177 0.73098 0.68167 0.89760 0.74387 1.22397 0.97489 1.01050 1.09345 0.90389 1.80383 1.79018 1.79383 0.22695 0.22822 0.22790 0.94056 0.76532 0.81205 0.91957 0.65210 0.71645 0.74385 1.22399 0.97452 1.01129 1.08831 0.90508 1.80233 1.80058 1.78498 0.22708 0.22733 0.22890 0.92107 0.89795 0.69596 0.93016 0.87659 0.52919 1.17433 0.81415 0.72647 0.52281 0.84238 0.88231 0.89146 0.01405 0.06523 0.05714 1.17444 0.81395 0.72327 0.74604 0.89580 0.80508 0.87465 0.09960 0.08426 0.16140 1.17428 0.81417 0.72358 0.56540 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AuxInfo=1/0/N:8,9,7,5,6,10,1,2,3,4/E:(1,2)(8,9,10)/rA:20ClClClClCCCCCCHHHHHHHHHH/rB:;;;;s1s5;s6;s5;s5;s2s3s4s7;s5;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.220064 0.000000 3.559218 3.024657 0.000000 4.818159 3.031910 3.029725 0.000000 2.840789 5.264461 4.848231 4.188224 0.000000 1.918074 4.229768 3.322956 3.281030 1.545439 0.000000 2.824576 2.774355 2.824257 2.800689 2.582814 1.546538 0.000000 3.290888 5.634520 5.651175 5.307988 1.546461 2.582123 3.096819 0.000000 3.265762 6.643331 5.726109 5.121200 1.544779 2.559383 3.948724 2.551942 0.000000 3.718386 1.873811 1.852671 1.879194 3.856761 2.603367 1.528810 4.599652 5.052146 0.000000 3.793782 5.085626 5.102469 3.744005 1.113818 2.111906 2.734841 2.170800 2.162414 3.808865 0.000000 2.413348 4.484623 3.123537 2.817291 2.186289 1.102655 2.205601 3.529261 2.725277 2.657547 2.487066 0.000000 2.733314 2.888159 3.026261 3.773856 3.144002 2.190407 1.103795 3.190375 4.499900 2.145976 3.520116 3.027707 0.000000 3.716456 2.866795 3.768682 2.918825 2.585478 2.176207 1.106586 2.919297 4.085909 2.120073 2.364662 2.833277 1.779159 0.000000 3.670059 4.946782 5.472956 5.137230 2.218457 2.840825 2.755568 1.105346 3.529011 4.244894 2.536532 3.871483 2.678819 2.375982 0.000000 2.876525 6.101860 5.766402 5.956094 2.190743 2.883498 3.526826 1.104343 2.817657 5.024835 3.094937 3.853277 3.360536 3.633466 1.788285 0.000000 4.290648 6.513043 6.691781 6.039672 2.186483 3.529271 4.076103 1.104565 2.779036 5.542148 2.508085 4.355158 4.236765 3.709666 1.783348 1.789028 0.000000 4.279258 7.401192 6.753990 5.867652 2.188422 3.513944 4.756462 2.792056 1.104915 5.920445 2.496486 3.730113 5.297877 4.682826 3.804987 3.165333 2.562361 0.000000 3.606687 6.749152 5.578787 4.780789 2.205737 2.782028 4.215198 3.522942 1.105915 5.032002 2.519261 2.487309 4.932963 4.427277 4.392854 3.837009 3.796391 1.788570 0.000000 2.859040 7.081745 5.856139 5.795722 2.192900 2.873258 4.325599 2.815172 1.104121 5.466160 3.091089 3.120837 4.665068 4.657604 3.844874 2.630537 3.140683 1.789555 1.788354 0.000000 0.9700705 0.4227552 0.3866576 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= 150 150 150 150 150 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 4656 NPrTT= 21146 LenC2= 4154 LenP2D= 12793. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 3.76D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 150 150 150 150 150 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -2073.96350372918 -2074.01017296590 -0.046669236729 -2074.15337569111 -0.143202725202 -2074.16776977290 -0.014394081791 -2074.18439684746 -0.016627074565 -2074.18479211959 -0.000395272126 -2074.18486166996 -0.000069550375 -2074.18486304043 -0.000001370468 -2074.18502487366 -0.000161833229 -2074.18502520303 -0.000000329374 -2074.18502516333 0.000000039701 -2074.18502523120 -0.000000067866 -2074.18502523374 -0.000000002541 -2074.18502523383 -0.000000000087 -2074.18502523381 0.000000000018 -2074.18502523 15 2.068476466416e+03 -6.884477379220e+03 1.757887604338e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491444. IVT= 89726 IEndB= 89726 NGot= 939524096 MDV= 871823365 LenX= 871823365 LenY= 871799820 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.86714949e-01 -8.49784361e-01 -3.44295597e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 17 17 17 17 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.024324926 0.030228775 0.019775106 -0.017691458 -0.027593088 0.009125083 -0.022532782 0.016500834 0.026181811 -0.005797150 0.011766574 -0.034668719 0.000132916 -0.002425704 0.009058983 -0.000521994 -0.026027363 -0.022923674 -0.000202662 0.003451102 0.011506951 0.003412995 -0.005997741 0.001482801 -0.003040839 0.004532896 -0.002954539 0.028526629 -0.004018521 -0.008980601 -0.004856868 -0.005069177 -0.006626394 -0.002282164 0.003547024 -0.005096559 0.000515970 -0.000840088 0.006128161 -0.002760322 -0.001647372 -0.005417091 -0.005310412 -0.005086972 0.003079536 -0.001220694 0.005896018 0.003707167 0.005619862 -0.002126047 -0.000813476 0.004079754 -0.004613913 -0.000481583 -0.000042807 0.004880888 -0.006409481 -0.000352899 0.004641875 0.004326520 0.034668719 0.012136046 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2074.20991040159 -2074.21001812371 -0.000107722118 -2074.21001669625 0.000001427458 -2074.21001966772 -0.000002971474 -2074.21016046560 -0.000140797873 -2074.21016065108 -0.000000185489 -2074.21016053924 0.000000111846 -2074.21016078564 -0.000000246399 -2074.21016079807 -0.000000012431 -2074.21016079824 -0.000000000176 -2074.21016079825 -0.000000000009 -2074.21016079824 0.000000000008 -2074.21016080 12 2.067750454729e+03 -6.816067215130e+03 1.724028474352e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491444. IVT= 89726 IEndB= 89726 NGot= 939524096 MDV= 871823365 LenX= 871823365 LenY= 871799820 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 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 -100.728338 -100.727501 -100.726878 -100.687849 -10.088201 -9.980610 -9.952470 -9.931814 -9.896467 -9.893661 -9.207119 -9.206314 -9.205653 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1.084289 1.134204 1.155430 1.165284 1.219674 1.228185 1.305642 1.347902 5.843952 5.847515 5.852867 5.869588 5.876017 5.889997 5.896048 5.898139 5.902695 5.918660 5.935921 5.968399 8.568916 8.686164 8.708102 8.732240 22.390932 22.479203 22.575249 22.616225 22.627439 22.646464 217.442399 217.560114 217.591375 217.616594 137.016924 137.016884 137.016896 137.017055 15.962214 15.959353 15.955868 15.959474 15.956897 15.956760 21.398152 21.398115 21.398193 21.398119 20.478734 20.478212 20.478512 20.497623 20.497889 20.497750 20.498295 20.497870 20.497949 20.479949 20.496890 20.497150 2.152196 1.917076 3.144312 3.141742 2.192931 1.997692 1.353182 1.889773 2.089651 1.421699 1.469457 1.438600 1.570786 1.340207 1.506164 1.480026 1.335117 1.300055 1.214502 1.370261 1.403408 1.828214 2.228513 1.793896 1.399112 2.235369 2.483040 2.491386 2.615999 2.367208 2.395928 3.004515 2.604693 2.591141 2.376941 1.224904 1.243830 1.167565 1.141915 1.428036 1.176808 1.133105 1.205415 1.204339 1.323881 1.088311 1.279984 1.019543 1.585069 1.409506 1.411988 1.435242 1.573655 1.598812 1.646145 1.419798 1.854024 1.906883 1.987950 1.903315 1.567820 2.084086 2.539120 2.741369 2.138452 2.139927 1.959094 2.266800 3.071507 3.326114 3.181943 3.037631 2.807939 2.847761 2.995517 2.881353 3.156668 3.253175 3.247803 3.157274 3.235405 3.009094 3.510483 3.233399 3.173460 3.413868 3.620955 3.288759 3.099177 3.234356 2.800354 2.799509 2.677888 2.630780 2.976115 2.835866 2.644264 2.828657 2.868034 2.955623 16.525275 16.525819 16.528488 16.549213 16.520784 16.521566 16.545674 16.564693 16.565450 16.523138 16.572358 16.509554 34.753808 34.767165 34.795413 34.797321 57.408288 57.407059 57.402614 57.383905 57.396717 57.372041 561.653718 561.756391 561.816195 561.830652 2.067750454729D+03 PT966.600S Wed Aug 9 00:50:46 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl Cl Cl Cl C C C C C C H H H H H H H H H H -0.017147 0.154864 0.172472 0.130829 0.009663 -0.378505 -0.238991 -0.720111 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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 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 C 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74383 1.22404 0.97412 1.01203 1.08006 0.93571 1.80216 1.79441 1.79086 0.22775 0.22853 0.22880 0.91123 0.81089 0.76602 0.97214 0.83055 0.74144 0.74387 1.22397 0.97491 1.01102 1.09365 0.90903 1.79283 1.79275 1.80106 0.22825 0.22830 0.22741 0.79547 0.79415 0.90250 0.75278 0.73142 0.89934 0.74387 1.22396 0.97492 1.01100 1.09666 0.90732 1.80153 1.78418 1.80087 0.22717 0.22906 0.22730 0.91055 0.68424 0.90147 0.91159 0.55645 0.88651 0.74387 1.22397 0.97479 1.01131 1.09186 0.91228 1.80292 1.80298 1.78079 0.22728 0.22728 0.22960 0.92560 0.92673 0.63771 0.95452 0.94497 0.50895 1.17437 0.81416 0.72707 0.53865 0.84864 0.86817 0.88551 0.03502 0.06071 0.08926 1.17459 0.81391 0.72984 0.74720 0.89160 0.82643 0.79294 0.07265 0.11527 0.15012 1.17429 0.81416 0.72788 0.57555 0.82046 0.90627 0.94094 -0.07103 0.14438 0.21132 1.17424 0.81434 0.72384 0.69391 0.91469 0.90476 0.88947 0.20888 0.20120 0.16361 1.17425 0.81431 0.72426 0.69854 0.88467 0.90142 0.92090 0.17005 0.18055 0.21921 1.17490 0.81364 0.71598 0.99465 0.86067 0.74990 0.74908 0.17588 0.20022 0.20102 0.51213 0.27510 0.50978 0.19999 0.50169 0.20305 0.50497 0.23427 0.51391 0.26429 0.50694 0.25835 0.51025 0.27138 0.51031 0.27445 0.51071 0.27491 0.50706 0.25982 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl Cl Cl Cl C C C C C C H H H H H H H H H H -0.074556 0.097309 0.121358 0.072617 -0.041551 -0.314557 -0.244233 -0.688943 -0.688154 -0.635929 0.212767 0.290229 0.295266 0.260756 0.221796 0.234714 0.218372 0.215245 0.214375 0.233118 0.00000 8.63165430e-01 -7.65091497e-01 -2.62000590e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1939 -1.9447 -0.6659 3.0064 -91.6815 -90.0446 -90.2197 -2.2744 -3.3934 -2.3119 -1.0329 0.6040 0.4289 -2.2744 -3.3934 -2.3119 108.3055 -14.8013 14.3765 27.1427 -7.2251 6.7871 30.6491 -4.4235 4.4829 -0.2016 -2556.2154 -739.3788 -681.1821 -76.2189 -134.6841 -72.6309 -58.5468 -118.8085 -60.0753 -540.5389 -549.0662 -239.8784 -18.6654 -48.4160 -19.9356 0 -2074.2101608 2.449E-9 7.211E-5 -0.7679447,0.4490679,0.3188768,-1.6909509,-2.5229003,-1.7188126 C01 [X(C6H10Cl4)] 0.8631654 -0.7650915 -0.2620006 @ -0.000041785 0.000099195 -0.000068791 0.000093718 0.000075912 -0.000024636 -0.000031382 0.000097394 0.000059062 0.000032080 0.000004781 -0.000206979 0.000105605 -0.000084006 -0.000008791 -0.000074904 -0.000006974 0.000150511 -0.000058257 0.000077825 -0.000114212 0.000043495 -0.000043589 -0.000016288 0.000012004 0.000029316 -0.000035043 0.000003430 -0.000312801 0.000176631 0.000005947 -0.000006035 -0.000012241 -0.000075954 0.000006459 -0.000008027 0.000007962 -0.000034316 0.000073151 0.000003669 0.000021731 0.000028932 0.000010049 0.000005622 0.000013173 -0.000001558 0.000010186 -0.000014836 0.000021600 0.000012219 0.000009468 -0.000020820 0.000017028 0.000006858 -0.000025137 0.000002399 -0.000020650 -0.000009764 0.000027654 0.000012706 213.87619999999993 AuxInfo=1/0/N:8,9,7,5,6,10,1,2,3,4/E:(1,2)(8,9,10)/rA:20ClClClClCCCCCCHHHHHHHHHH/rB:;;;;s1s5;s6;s5;s5;s2s3s4s7;s5;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000112804 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C6H10Cl4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 213.87619999999993 0 1 AuxInfo=1/0/N:8,9,7,5,6,10,1,2,3,4/E:(1,2)(8,9,10)/rA:20ClClClClCCCCCCHHHHHHHHHH/rB:;;;;s1s5;s6;s5;s5;s2s3s4s7;s5;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20207.inp" -scrdir="/scratch/" chk=000112804-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000112804 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 35 35 35 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000251 0.000082 0.036825 0.014269 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.682746e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 950.0781341311 152 328 152 57 57 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 213.87619999999993 AuxInfo=1/0/N:8,9,7,5,6,10,1,2,3,4/E:(1,2)(8,9,10)/rA:20ClClClClCCCCCCHHHHHHHHHH/rB:;;;;s1s5;s6;s5;s5;s2s3s4s7;s5;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.220065 0.000000 3.559218 3.024656 0.000000 4.818158 3.031910 3.029725 0.000000 2.840789 5.264461 4.848231 4.188224 0.000000 1.918074 4.229768 3.322956 3.281029 1.545439 0.000000 2.824577 2.774356 2.824256 2.800689 2.582813 1.546537 0.000000 3.290888 5.634520 5.651174 5.307988 1.546461 2.582123 3.096819 0.000000 3.265762 6.643332 5.726110 5.121200 1.544779 2.559383 3.948724 2.551943 0.000000 3.718385 1.873811 1.852671 1.879194 3.856760 2.603366 1.528809 4.599652 5.052145 0.000000 3.793782 5.085626 5.102469 3.744005 1.113817 2.111905 2.734841 2.170800 2.162414 3.808864 0.000000 2.413348 4.484623 3.123538 2.817291 2.186289 1.102655 2.205600 3.529261 2.725276 2.657547 2.487066 0.000000 2.733315 2.888159 3.026260 3.773856 3.144002 2.190407 1.103795 3.190375 4.499901 2.145975 3.520116 3.027707 0.000000 3.716456 2.866795 3.768681 2.918825 2.585478 2.176206 1.106586 2.919297 4.085909 2.120072 2.364662 2.833277 1.779160 0.000000 3.670059 4.946783 5.472956 5.137230 2.218457 2.840825 2.755568 1.105345 3.529011 4.244893 2.536531 3.871483 2.678819 2.375983 0.000000 2.876526 6.101861 5.766403 5.956095 2.190743 2.883499 3.526827 1.104343 2.817657 5.024835 3.094936 3.853278 3.360537 3.633467 1.788285 0.000000 4.290648 6.513043 6.691781 6.039672 2.186483 3.529271 4.076103 1.104565 2.779036 5.542147 2.508084 4.355158 4.236765 3.709666 1.783348 1.789027 0.000000 4.279259 7.401193 6.753991 5.867652 2.188422 3.513945 4.756462 2.792056 1.104916 5.920445 2.496486 3.730113 5.297877 4.682826 3.804987 3.165334 2.562361 0.000000 3.606687 6.749152 5.578787 4.780788 2.205737 2.782028 4.215197 3.522942 1.105915 5.032001 2.519260 2.487308 4.932963 4.427276 4.392853 3.837009 3.796391 1.788570 0.000000 2.859040 7.081745 5.856138 5.795722 2.192900 2.873258 4.325599 2.815171 1.104121 5.466159 3.091088 3.120836 4.665068 4.657603 3.844874 2.630537 3.140683 1.789555 1.788354 0.000000 C6H10Cl4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 213.87619999999993 AuxInfo=1/0/N:8,9,7,5,6,10,1,2,3,4/E:(1,2)(8,9,10)/rA:20ClClClClCCCCCCHHHHHHHHHH/rB:;;;;s1s5;s6;s5;s5;s2s3s4s7;s5;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; 0.9700706 0.4227553 0.3866575 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= 4656 NPrTT= 21146 LenC2= 4154 LenP2D= 12793. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 3.76D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 150 150 150 150 150 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -2073.99541945996 -2073.50754204040 0.487877419566 -2074.12296468619 -0.615422645788 -2074.17478693737 -0.051822251182 -2074.20170939312 -0.026922455752 -2074.20871868407 -0.007009290954 -2074.20990455515 -0.001185871079 -2074.21002530017 -0.000120745020 -2074.21003841476 -0.000013114585 -2074.21004156616 -0.000003151404 -2074.21010770145 -0.000066135291 -2074.21010796681 -0.000000265355 -2074.21010786795 0.000000098858 -2074.21010799634 -0.000000128389 -2074.21010799798 -0.000000001639 -2074.21010799805 -0.000000000071 -2074.21010799807 -0.000000000020 -2074.21010799806 0.000000000007 -2074.21010800 18 2.067750741685e+03 -6.816067904499e+03 1.724028920685e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491692. IVT= 89974 IEndB= 89974 NGot= 939524096 MDV= 871823117 LenX= 871823117 LenY= 871799572 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= 11628 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69407837. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 8.60D-15 1.59D-09 XBig12= 1.47D+02 3.50D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 8.60D-15 1.59D-09 XBig12= 2.15D+01 8.06D-01. 60 vectors produced by pass 2 Test12= 8.60D-15 1.59D-09 XBig12= 3.51D-01 1.51D-01. 60 vectors produced by pass 3 Test12= 8.60D-15 1.59D-09 XBig12= 4.82D-04 2.37D-03. 36 vectors produced by pass 4 Test12= 8.60D-15 1.59D-09 XBig12= 1.22D-07 3.76D-05. 3 vectors produced by pass 5 Test12= 8.60D-15 1.59D-09 XBig12= 1.15D-11 3.41D-07. 2 vectors produced by pass 6 Test12= 8.60D-15 1.59D-09 XBig12= 1.38D-15 5.61D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 281 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 107.198 2.548 105.586 -6.887 1.076 92.496 148.257 14.063 204.756 -15.806 6.768 161.871 (Enter /mnt/data/applications/G09/g09/l716.exe) PT617S Wed Aug 9 00:53:37 2017 -100.72833 -100.72749 -100.72688 -100.68782 -10.08820 -9.98060 -9.95247 -9.93182 -9.89647 -9.89366 -9.20711 -9.20631 -9.20566 -9.16667 -7.03342 -7.03293 -7.03213 -7.01900 -7.01879 -7.01810 -7.01767 -7.01741 -7.01730 -6.99212 -6.97896 -6.97884 -0.86705 -0.79274 -0.76896 -0.76756 -0.72139 -0.70752 -0.62868 -0.61218 -0.54813 -0.51756 -0.46181 -0.45278 -0.44236 -0.42388 -0.40575 -0.38546 -0.38056 -0.35769 -0.34508 -0.33984 -0.31966 -0.31263 -0.31084 -0.30555 -0.30087 -0.29628 -0.28422 -0.28224 -0.27217 -0.25603 -0.25274 -0.09822 -0.05448 -0.04642 -0.03847 0.07392 0.08547 0.08959 0.10571 0.11606 0.12933 0.13781 0.14638 0.14739 0.16743 0.17272 0.19155 0.19959 0.20843 0.21760 0.24715 0.27193 0.27538 0.30555 0.31130 0.32372 0.32641 0.33443 0.34692 0.36478 0.37564 0.38214 0.41507 0.43647 0.43888 0.47611 0.49952 0.53911 0.55531 0.59420 0.60632 0.61827 0.65678 0.66824 0.67601 0.69079 0.70916 0.73031 0.74000 0.74653 0.79063 0.84015 0.87720 0.90282 0.91319 0.93738 0.95477 0.96034 0.99956 1.03496 1.03724 1.06623 1.08429 1.13420 1.15544 1.16528 1.21968 1.22818 1.30564 1.34791 5.84398 5.84754 5.85289 5.86959 5.87602 5.89000 5.89605 5.89815 5.90272 5.91870 5.93595 5.96843 8.56892 8.68618 8.70812 8.73225 22.39093 22.47921 22.57525 22.61623 22.62744 22.64647 217.44241 217.56013 217.59138 217.61661 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl Cl Cl Cl C C C C C C H H H H H H H H H H -0.074619 0.097357 0.121341 0.072608 -0.041591 -0.314341 -0.244347 -0.688976 -0.688119 -0.635956 0.212772 0.290202 0.295276 0.260790 0.221796 0.234715 0.218388 0.215245 0.214354 0.233105 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl Cl Cl Cl C C C C C C -0.074619 0.097357 0.121341 0.072608 0.171180 -0.024138 0.311720 -0.014077 -0.025415 -0.635956 0.00000 7.41399677e-01 -8.96150016e-01 2.15934600e-01 1.07197921e+02 2.54807461e+00 1.05585898e+02 -6.88715625e+00 1.07585459e+00 9.24963179e+01 -18.3984 -5.5952 -3.7687 0.0017 0.0030 0.0033 17.0647 59.4703 86.2528 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 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|A|A|A 14.9461 59.4635 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