Gaussian 09 GINC-KIMIK2154 CBGUSER 000007885 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 194.49799999999993 0 1 AuxInfo=1/0/N:9,8,6,5,7,1,2,3,4/E:(6,7,8)/rA:20ClClClSiCCCCCHHHHHHHHHHH/rB:;;s1s2s3;;s5;s4s5;s6;s8;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10403.inp" -scrdir="/scratch/" chk=000007885.chk nprocshared=12 mem=21GB #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 000007885 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 35 35 28 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 27.9769284 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 1.0078250 3 3 3 0 0 0 0 0 0 1 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 6 7 7 8 8 8 9 9 9 4 4 4 7 6 7 10 11 8 12 13 14 15 9 16 17 18 19 20 2.0245 2.0244 2.0245 1.8693 1.5331 1.534 1.0977 1.0977 1.5294 1.0967 1.0967 1.097 1.097 1.5205 1.0962 1.0962 1.0944 1.0946 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 2 2 3 6 6 6 7 7 10 5 5 5 8 8 12 4 4 4 5 5 14 6 6 6 9 9 16 8 8 8 18 18 19 4 4 4 4 4 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 2 3 7 3 7 7 7 10 11 10 11 11 8 12 13 12 13 13 5 14 15 14 15 15 9 16 17 16 17 17 18 19 20 19 20 20 107.9926 107.9972 110.9085 107.994 110.9131 110.9093 113.4194 108.8407 108.897 109.7541 109.2786 106.4087 111.1878 109.5354 109.4126 109.4798 109.9312 107.2075 117.445 107.9314 107.9284 108.4693 108.4245 106.0833 111.4932 109.8832 109.8487 109.184 109.0984 107.2314 110.2623 110.9953 110.9828 108.0896 108.0866 108.3191 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 2 2 2 3 3 3 7 7 7 10 10 10 11 11 11 6 6 6 10 10 10 11 11 11 5 5 5 12 12 12 13 13 13 6 6 6 16 16 16 17 17 17 4 4 4 4 4 4 4 4 4 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 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 14 15 5 14 15 5 14 15 8 12 13 8 12 13 8 12 13 4 14 15 4 14 15 4 14 15 9 16 17 9 16 17 9 16 17 18 19 20 18 19 20 18 19 20 -179.9993 -57.0937 57.1574 -60.0012 62.9045 177.1556 59.9993 -177.0951 -62.844 -175.8769 -54.7435 62.5056 61.6451 -177.2215 -59.9724 -53.9679 67.1656 -175.5853 -179.6574 57.7117 -57.0677 -57.6868 179.6823 64.9029 58.6465 -63.9844 -178.7638 -178.8236 59.9807 -57.7593 60.0104 -61.1853 -178.9253 -57.5091 -178.7048 63.5552 -179.9642 60.287 -60.2273 -58.3621 -178.1109 61.3748 58.5348 -61.214 178.2718 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 4278 NPrTT= 19133 LenC2= 3699 LenP2D= 11270. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 3.09D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00264 0.00325 0.00383 0.00492 0.00939 0.03527 0.03582 0.03615 0.03678 0.04779 0.04858 0.04877 0.04923 0.05567 0.05587 0.08166 0.08337 0.08476 0.08519 0.09007 0.09093 0.12163 0.12226 0.12262 0.12544 0.15009 0.16002 0.16043 0.16116 0.18121 0.21619 0.21980 0.22114 0.22251 0.22638 0.25001 0.26232 0.29167 0.29346 0.29897 0.31371 0.31915 0.31951 0.33950 0.33986 0.34022 0.34045 0.34081 0.34127 0.34221 0.34268 0.34284 0.34536 0.36594 RFO step: Lambda=-6.83799930D-08. 1 2 3 0.00160598 0.00000139 0.00000000 0.00000124 0.00000004 0.00000004 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 4.11767 4.12026 4.12013 3.56819 2.92360 2.92820 2.09432 2.09425 2.92161 2.09722 2.09713 2.09337 2.09341 2.91727 2.09543 2.09540 2.08847 2.09045 2.09051 1.89066 1.89085 1.93430 1.88570 1.93011 1.93078 1.94898 1.90708 1.90706 1.91827 1.91726 1.86315 1.96557 1.91076 1.91072 1.90721 1.90811 1.85839 1.99974 1.86581 1.86586 1.92904 1.93012 1.86708 1.96769 1.90627 1.90685 1.91184 1.91170 1.85613 1.94260 1.93895 1.93885 1.88059 1.88056 1.87955 -3.12544 -0.98190 1.01278 -1.02844 1.11511 3.10978 1.06006 -3.07958 -1.08490 -3.13157 -1.00608 1.02500 1.02571 -3.13199 -1.10091 -1.00694 1.11855 -3.13356 -3.13811 1.03605 -1.02820 -1.01867 -3.12770 1.09124 1.02634 -1.08268 3.13625 -3.13878 1.01476 -1.00891 1.01690 -1.11274 -3.13641 -1.01069 -3.14033 1.11918 -3.13784 1.04964 -1.04224 -1.01134 -3.10704 1.08426 1.01820 -1.07750 3.11380 -0.00007 0.00000 0.00000 -0.00001 0.00002 0.00003 0.00001 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00002 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00008 0.00004 -0.00003 -0.00005 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00004 0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00020 -0.00008 -0.00010 -0.00009 0.00005 0.00006 0.00004 0.00004 0.00013 -0.00001 -0.00002 0.00002 0.00003 0.00006 0.00001 -0.00001 0.00005 0.00003 0.00002 -0.00020 -0.00017 0.00047 -0.00012 0.00002 -0.00003 -0.00004 0.00001 -0.00006 -0.00007 0.00015 0.00002 -0.00007 0.00004 -0.00007 0.00006 0.00001 0.00004 -0.00015 0.00017 0.00014 -0.00005 -0.00008 -0.00002 0.00001 0.00004 0.00003 -0.00005 -0.00009 0.00006 -0.00001 0.00000 -0.00005 -0.00001 0.00001 0.00005 0.00049 0.00046 0.00059 0.00056 0.00053 0.00066 0.00041 0.00038 0.00051 0.00108 0.00113 0.00116 0.00119 0.00124 0.00127 0.00120 0.00125 0.00128 -0.00003 -0.00012 -0.00001 -0.00010 -0.00018 -0.00008 -0.00003 -0.00011 -0.00001 0.00018 0.00020 0.00009 0.00013 0.00016 0.00004 0.00005 0.00007 -0.00005 -0.00025 -0.00024 -0.00027 -0.00022 -0.00021 -0.00024 -0.00023 -0.00022 -0.00025 -0.00014 0.00005 0.00006 -0.00003 0.00004 0.00006 -0.00003 -0.00005 -0.00016 0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00001 0.00003 -0.00004 -0.00002 -0.00001 -0.00008 -0.00004 0.00036 0.00011 -0.00013 -0.00022 -0.00007 -0.00002 0.00013 0.00005 -0.00011 0.00003 0.00004 0.00001 0.00011 -0.00006 -0.00009 -0.00001 -0.00019 0.00012 0.00007 0.00001 -0.00004 0.00006 -0.00001 -0.00013 -0.00004 0.00004 0.00016 -0.00002 -0.00005 -0.00002 0.00008 0.00001 0.00001 -0.00003 0.00110 0.00108 0.00123 0.00115 0.00113 0.00128 0.00107 0.00104 0.00120 0.00001 -0.00004 0.00002 0.00000 -0.00004 0.00001 -0.00009 -0.00014 -0.00008 0.00069 0.00067 0.00062 0.00065 0.00063 0.00058 0.00066 0.00063 0.00058 0.00031 0.00036 0.00048 0.00031 0.00036 0.00048 0.00041 0.00046 0.00058 -0.00009 -0.00006 -0.00006 -0.00024 -0.00020 -0.00021 -0.00015 -0.00012 -0.00012 -0.00034 -0.00003 -0.00004 -0.00013 0.00009 0.00012 0.00001 -0.00001 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00009 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00029 -0.00021 0.00083 0.00000 -0.00011 -0.00025 -0.00012 -0.00002 0.00006 -0.00001 0.00004 0.00005 -0.00003 0.00005 0.00004 0.00000 -0.00008 0.00003 -0.00034 0.00029 0.00021 -0.00004 -0.00012 0.00004 0.00000 -0.00008 -0.00001 -0.00001 0.00007 0.00004 -0.00006 -0.00002 0.00003 0.00000 0.00002 0.00002 0.00160 0.00154 0.00182 0.00172 0.00166 0.00194 0.00148 0.00142 0.00171 0.00108 0.00109 0.00117 0.00119 0.00120 0.00128 0.00111 0.00111 0.00120 0.00066 0.00055 0.00060 0.00055 0.00044 0.00050 0.00063 0.00052 0.00057 0.00048 0.00056 0.00056 0.00045 0.00052 0.00053 0.00046 0.00053 0.00054 -0.00034 -0.00029 -0.00033 -0.00046 -0.00041 -0.00045 -0.00038 -0.00033 -0.00037 4.11733 4.12024 4.12009 3.56806 2.92369 2.92833 2.09433 2.09424 2.92157 2.09723 2.09714 2.09337 2.09342 2.91736 2.09543 2.09541 2.08849 2.09046 2.09052 1.89037 1.89063 1.93513 1.88569 1.93001 1.93053 1.94886 1.90707 1.90713 1.91825 1.91731 1.86320 1.96554 1.91081 1.91075 1.90720 1.90804 1.85841 1.99940 1.86610 1.86607 1.92900 1.93000 1.86713 1.96769 1.90619 1.90685 1.91183 1.91177 1.85617 1.94254 1.93893 1.93888 1.88059 1.88058 1.87957 -3.12384 -0.98036 1.01460 -1.02672 1.11676 3.11172 1.06155 -3.07815 -1.08320 -3.13049 -1.00499 1.02617 1.02690 -3.13079 -1.09963 -1.00584 1.11966 -3.13236 -3.13745 1.03660 -1.02760 -1.01812 -3.12725 1.09173 1.02697 -1.08216 3.13682 -3.13830 1.01532 -1.00834 1.01735 -1.11222 -3.13588 -1.01024 -3.13980 1.11972 -3.13818 1.04935 -1.04257 -1.01180 -3.10745 1.08381 1.01782 -1.07783 3.11343 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000077 0.000016 0.005779 0.001606 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.659257e-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 6 7 7 8 8 8 9 9 9 4 4 4 7 6 7 10 11 8 12 13 14 15 9 16 17 18 19 20 2.179 2.1803 2.1803 1.8882 1.5471 1.5495 1.1083 1.1082 1.546 1.1098 1.1098 1.1078 1.1078 1.5438 1.1089 1.1088 1.1052 1.1062 1.1062 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 1 1 1 2 2 3 6 6 6 7 7 10 5 5 5 8 8 12 4 4 4 5 5 14 6 6 6 9 9 16 8 8 8 18 18 19 4 4 4 4 4 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 2 3 7 3 7 7 7 10 11 10 11 11 8 12 13 12 13 13 5 14 15 14 15 15 9 16 17 16 17 17 18 19 20 19 20 20 108.3267 108.3376 110.8271 108.0424 110.5874 110.6255 111.6681 109.2678 109.2666 109.9085 109.8512 106.7507 112.6189 109.4784 109.476 109.2748 109.3268 106.4777 114.5765 106.9028 106.9058 110.5259 110.5878 106.9761 112.7404 109.2214 109.2547 109.5402 109.5324 106.3486 111.3029 111.0935 111.088 107.7497 107.748 107.6902 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 1 1 1 2 2 2 3 3 3 7 7 7 10 10 10 11 11 11 6 6 6 10 10 10 11 11 11 5 5 5 12 12 12 13 13 13 6 6 6 16 16 16 17 17 4 4 4 4 4 4 4 4 4 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 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 5 14 15 5 14 15 5 14 15 8 12 13 8 12 13 8 12 13 4 14 15 4 14 15 4 14 15 9 16 17 9 16 17 9 16 17 18 19 20 18 19 20 18 19 -179.0746 -56.2586 58.0278 -58.9252 63.8909 178.1772 60.7372 -176.4468 -62.1604 -179.4259 -57.6444 58.728 58.7688 -179.4498 -63.0774 -57.6936 64.0879 -179.5397 -179.8007 59.3611 -58.9118 -58.3657 -179.2038 62.5233 58.8051 -62.0331 179.694 -179.839 58.1416 -57.806 58.2642 -63.7551 -179.7028 -57.9084 -179.9278 64.1246 -179.7849 60.1401 -59.7158 -57.9456 -178.0205 62.1235 58.3388 -61.7362 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 194.49799999999993 AuxInfo=1/0/N:9,8,6,5,7,1,2,3,4/E:(6,7,8)/rA:20ClClClSiCCCCCHHHHHHHHHHH/rB:;;s1s2s3;;s5;s4s5;s6;s8;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.275456 0.000000 3.275623 3.275523 0.000000 2.024459 2.024417 2.024506 0.000000 4.632568 3.706492 3.706431 2.913871 0.000000 5.761989 5.110423 5.104958 4.292758 1.533075 0.000000 3.208415 3.208470 3.208471 1.869328 1.533960 2.563736 0.000000 7.107038 5.938135 5.989918 5.438457 2.526720 1.529416 3.909592 0.000000 8.280594 7.347590 7.373200 6.768134 3.880873 2.520899 5.083734 1.520460 0.000000 4.935358 4.022802 3.234612 3.104959 1.097675 2.154554 2.167052 2.767818 4.165838 0.000000 4.931493 3.234850 4.032421 3.105356 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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 Si 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 H 1S 2S 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 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 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 Si 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 H 1S|2S|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 1.22404 0.97414 1.01159 1.07162 0.96287 1.79487 1.79410 1.80044 0.22748 0.22760 0.22705 0.82765 0.81735 0.89829 0.85046 0.82633 0.92842 0.74382 1.22404 0.97409 1.01165 1.07171 0.95985 1.80050 1.79574 1.79321 0.22725 0.22740 0.22757 0.89667 0.83900 0.80716 0.94899 0.85336 0.80888 0.74382 1.22404 0.97409 1.01164 1.07178 0.95965 1.80046 1.79746 1.79154 0.22725 0.22732 0.22765 0.89612 0.86015 0.78650 0.94822 0.88430 0.77878 0.74965 1.22042 0.89622 1.08290 0.91880 0.27931 1.97916 1.97461 1.97363 0.00592 0.00739 0.00773 0.51905 0.47214 0.46159 0.28448 0.21021 0.21059 1.17427 0.81423 0.72405 0.60665 0.84677 0.88723 0.93639 0.01678 0.12429 0.17114 1.17428 0.81421 0.72707 0.60068 0.85939 0.88622 0.92522 0.03403 0.13221 0.18894 1.17419 0.81427 0.70371 0.77615 0.88349 0.90819 0.93094 0.12232 0.20794 0.30787 1.17426 0.81427 0.72613 0.59114 0.86268 0.88652 0.92720 0.04327 0.13926 0.20125 1.17422 0.81434 0.72656 0.67110 0.88677 0.91293 0.92442 0.15409 0.20571 0.22765 0.51660 0.26723 0.51658 0.27013 0.51802 0.28924 0.51801 0.28560 0.50766 0.21797 0.50762 0.21846 0.51885 0.27737 0.51891 0.27827 0.51567 0.26252 0.51539 0.27187 0.51541 0.27216 -3.1981 -0.9078 -0.0457 3.3248 -93.5965 -86.7673 -86.7535 -0.8280 -0.0307 0.0260 -4.5574 2.2717 2.2856 -0.8280 -0.0307 0.0260 -216.8976 -12.7409 -1.2839 -70.2530 2.1593 0.1968 -71.8854 -9.2438 0.5951 -0.0095 -4049.4086 -549.7147 -536.1279 -5.0013 1.6988 -6.9010 -0.1556 -1.5387 1.0382 -766.2450 -759.0395 -175.9126 -0.6494 1.6407 -8.2627 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.49799999999993 AuxInfo=1/0/N:9,8,6,5,7,1,2,3,4/E:(6,7,8)/rA:20ClClClSiCCCCCHHHHHHHHHHH/rB:;;s1s2s3;;s5;s4s5;s6;s8;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.534058 0.000000 3.534243 3.528770 0.000000 2.178975 2.180349 2.180279 0.000000 4.776128 3.750790 3.772658 2.898302 0.000000 5.906345 5.159391 5.171448 4.289399 1.547105 0.000000 3.352456 3.348816 3.349523 1.888205 1.549538 2.562208 0.000000 7.289351 6.015702 6.047460 5.471354 2.573644 1.546047 3.947844 0.000000 8.474834 7.439508 7.460690 6.821997 3.953315 2.572673 5.134836 1.543754 0.000000 5.077389 4.069450 3.244591 3.084430 1.108268 2.180223 2.190633 2.805373 4.241885 0.000000 5.066970 3.221035 4.110282 3.087315 1.108232 2.180182 2.189869 2.796838 4.237899 1.778876 0.000000 5.957109 5.269749 5.835594 4.570056 2.184092 1.109804 2.784314 2.180528 2.802005 3.096757 2.538487 0.000000 5.975402 5.828261 5.263799 4.573321 2.184023 1.109752 2.792939 2.181164 2.799996 2.531640 3.096652 1.778169 0.000000 3.432709 3.499679 4.298221 2.451279 2.198166 2.814109 1.107762 4.252985 5.273092 3.112038 2.550386 2.578465 3.144776 0.000000 3.449033 4.298469 3.483938 2.451334 2.198971 2.811504 1.107783 4.257617 5.273770 2.555411 3.112083 3.126212 2.584956 1.780706 0.000000 7.475844 5.694502 6.260946 5.568092 2.799631 2.179130 4.234810 1.108855 2.181244 3.131919 2.564954 2.531883 3.094661 4.438163 4.788687 0.000000 7.489473 6.211141 5.729516 5.568745 2.797493 2.179548 4.239694 1.108836 2.181128 2.571947 3.114521 3.094515 2.535629 4.788863 4.454882 1.775178 0.000000 9.427120 8.130416 8.163000 7.666868 4.768814 3.534956 6.074869 2.200964 1.105173 4.928249 4.919901 3.815974 3.816609 6.259859 6.264696 2.524798 2.527150 0.000000 8.568323 7.953292 7.558840 7.044580 4.280200 2.842890 5.297481 2.199112 1.106220 4.463914 4.806222 3.170416 2.617340 5.502395 5.202285 3.108348 2.546360 1.786212 0.000000 8.552805 7.552636 7.970221 7.041546 4.279597 2.839499 5.290284 2.199065 1.106250 4.809378 4.466367 2.615684 3.161277 5.194110 5.488835 2.548948 3.108310 1.786216 1.786404 0.000000 1.1439763 0.3186344 0.3167106 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= 138 138 138 138 138 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 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= 4278 NPrTT= 19133 LenC2= 3665 LenP2D= 11143. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 3.31D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 138 138 139 139 139 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1865.92996729604 -1865.44062956714 0.489337728897 -1866.17783076564 -0.737201198504 -1866.19830573427 -0.020474968628 -1866.20307239960 -0.004766665332 -1866.20318176925 -0.000109369641 -1866.20318895658 -0.000007187334 -1866.20318954447 -0.000000587891 -1866.20331941596 -0.000129871486 -1866.20331961348 -0.000000197520 -1866.20331960897 0.000000004503 -1866.20331962054 -0.000000011566 -1866.20331962068 -0.000000000137 -1866.20331962073 -0.000000000050 -1866.20331962074 -0.000000000011 -1866.20331962 15 1.861158837621e+03 -6.050776848506e+03 1.510064169933e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56109650. IVT= 83390 IEndB= 83390 NGot= 2818572288 MDV= 2763986879 LenX= 2763986879 LenY= 2763965702 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.25824292e+00 -3.57151691e-01 -1.79969710e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 17 17 17 14 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.039383192 -0.043525497 -0.003735208 0.006014810 0.037300665 -0.046093804 0.006964023 0.029732457 0.051119436 -0.048611550 -0.020190664 -0.001017622 0.004215785 0.004384538 -0.000318052 0.006380568 0.005709330 -0.000540011 -0.003851931 -0.003776415 0.000490509 0.000074288 -0.004372682 0.000818215 -0.005509406 0.001949506 -0.000179155 0.000230949 0.004372574 0.005873224 -0.000311199 0.005233628 -0.005320092 -0.000981195 -0.005369874 -0.006122300 -0.001536649 -0.005363655 0.005820273 0.001902110 -0.004630067 -0.006411061 0.002199048 -0.005713415 0.005628739 0.002151370 0.005212779 -0.005525436 0.001947107 0.005480240 0.005522673 -0.007220527 0.002945536 -0.000086367 -0.001746029 -0.004642027 0.005371883 -0.001694765 -0.004736956 -0.005295846 0.051119436 0.015380982 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1866.22900064683 -1866.22901213012 -0.000011483292 -1866.22901202891 0.000000101213 -1866.22901219420 -0.000000165292 -1866.22901219504 -0.000000000836 -1866.22901219530 -0.000000000258 -1866.22901219528 0.000000000019 -1866.22901220 7 1.860196687215e+03 -5.987921658184e+03 1.479271836836e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56109650. IVT= 83390 IEndB= 83390 NGot= 2818572288 MDV= 2763986879 LenX= 2763986879 LenY= 2763965702 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= 10440 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 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 -100.718317 -100.718235 -100.718203 -65.580882 -9.934869 -9.922065 -9.907454 -9.902144 -9.889735 -9.197531 -9.197461 -9.197425 -7.021084 -7.020990 -7.020958 -7.010610 -7.010519 -7.010486 -7.010431 -7.010401 -7.010371 -5.197807 -3.609896 -3.609830 -3.605324 -0.793012 -0.761098 -0.760914 -0.746253 -0.699640 -0.632588 -0.563511 -0.531215 -0.490553 -0.449383 -0.411295 -0.403920 -0.394487 -0.378285 -0.370788 -0.363570 -0.353328 -0.332546 -0.315755 -0.310012 -0.307429 -0.306079 -0.300108 -0.293886 -0.293390 -0.290311 -0.284870 -0.281483 -0.101053 -0.035527 -0.032422 0.031604 0.070457 0.084477 0.096126 0.119075 0.120535 0.126959 0.145660 0.154946 0.161062 0.170401 0.171180 0.178610 0.198627 0.225562 0.227874 0.232758 0.263444 0.275070 0.276740 0.287126 0.294098 0.297920 0.322078 0.324778 0.353858 0.359381 0.365387 0.417182 0.425281 0.426905 0.456969 0.486270 0.528261 0.567234 0.582050 0.583649 0.619193 0.675632 0.687434 0.688724 0.727954 0.732516 0.732750 0.789019 0.804164 0.827837 0.861509 0.898853 0.955176 0.976691 0.988201 0.996179 1.025805 1.065136 1.074575 1.116334 1.127622 1.144690 1.156189 1.180069 1.271570 1.431623 4.678644 4.690638 4.784216 5.352421 5.846034 5.856060 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2.757151 2.520920 2.346964 2.017640 3.322712 3.195591 2.980596 3.242437 3.118260 3.378597 3.139989 3.249796 3.245770 2.867268 3.521952 3.212498 3.148948 3.126671 3.225646 3.132907 2.414134 3.124554 3.153000 2.596470 2.574617 2.675011 2.629493 2.709578 2.638872 2.563866 2.661299 2.759857 9.713548 9.747467 10.370760 21.203148 16.518891 16.515650 16.514099 16.509886 16.511942 16.574309 16.712650 16.487819 16.485265 34.736016 34.727588 34.798538 57.416113 57.410471 57.397709 57.383583 57.370492 369.689837 561.683325 561.696742 561.824294 1.860196687215D+03 PT505.400S 2017-04-16T02:33:51.000+02:00 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 Si C C C C C H H H H H H H H H H H -0.208128 -0.210899 -0.210775 0.746211 -0.301794 -0.342243 -0.829073 -0.365980 -0.697771 0.216173 0.213296 0.192736 0.196393 0.274374 0.273915 0.203779 0.202818 0.221804 0.212733 0.212432 0.00000 -9.92206 -9.90745 -9.90214 -9.88974 -9.19753 -9.19746 -9.19743 -7.02108 -7.02099 -7.02096 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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 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 Si 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 H 1S|2S|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 0.74385 1.22400 0.97446 1.01199 1.07682 0.96141 1.79405 1.79275 1.80051 0.22825 0.22843 0.22766 0.80776 0.79050 0.89193 0.87805 0.85074 0.95787 0.74385 1.22401 0.97442 1.01205 1.07684 0.95879 1.80065 1.79514 1.79154 0.22783 0.22815 0.22846 0.89176 0.82216 0.77565 0.97502 0.88491 0.83110 0.74385 1.22401 0.97442 1.01205 1.07689 0.95867 1.80062 1.79680 1.78991 0.22782 0.22804 0.22857 0.89142 0.84333 0.75488 0.97428 0.90958 0.80671 0.74973 1.22030 0.89858 1.08228 0.90110 0.40428 1.97621 1.97114 1.96984 0.00829 0.01017 0.01070 0.46654 0.40960 0.39408 0.25529 0.22688 0.22874 1.17430 0.81425 0.72321 0.62328 0.83711 0.87910 0.93511 0.02871 0.11894 0.16242 1.17432 0.81423 0.72556 0.61606 0.84909 0.88028 0.91909 0.03300 0.13376 0.18714 1.17425 0.81427 0.70686 0.79277 0.86000 0.90172 0.93114 0.12913 0.20059 0.32702 1.17431 0.81429 0.72437 0.61057 0.85107 0.87916 0.92071 0.04556 0.14190 0.19436 1.17426 0.81437 0.72488 0.68590 0.87660 0.90616 0.91804 0.15535 0.20750 0.22802 0.51116 0.27222 0.51110 0.27228 0.51272 0.29645 0.51273 0.29582 0.50222 0.21447 0.50218 0.21434 0.51364 0.28750 0.51365 0.28749 0.51088 0.26819 0.51071 0.27817 0.51070 0.27831 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 Si C C C C C H H H H H H H H H H H -0.241037 -0.242336 -0.241859 0.816248 -0.296442 -0.332535 -0.837747 -0.356287 -0.691087 0.216613 0.216620 0.190833 0.191452 0.283315 0.283477 0.198865 0.198860 0.220934 0.211122 0.210991 0.00000 -1.53418034e+00 -4.66542576e-01 -2.24139480e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8995 -1.1858 -0.0570 4.0762 -95.6334 -87.4858 -87.8857 -0.9246 -0.0462 0.0256 -5.2985 2.8492 2.4493 -0.9246 -0.0462 0.0256 -236.7775 -15.1022 -2.0589 -74.3406 1.8883 -0.0617 -75.7282 -10.5704 0.2901 0.0099 -4171.3754 -610.1500 -606.1237 12.2506 -0.6984 2.3920 -0.6598 -3.0826 0.7189 -801.3051 -796.2341 -197.0256 -0.4866 0.5999 -6.3365 0 -1866.2290122 8.327E-9 2.044E-5 -3.9392763,2.118297,1.8209793,-0.6874036,-0.0343172,0.0190538 C01 [X(C5H11Cl3Si1)] -1.5341803 -0.4665426 -0.0224139 @ -0.000024136 0.000083986 -0.000018494 -0.000015426 0.000021801 0.000009407 -0.000014041 -0.000017924 0.000016050 0.000049446 -0.000039150 -0.000006216 0.000001394 0.000055045 -0.000013800 0.000010476 0.000028390 -0.000002454 0.000025653 0.000000587 -0.000012604 -0.000011350 -0.000043155 0.000016275 -0.000013809 -0.000011606 -0.000004793 -0.000004539 -0.000000131 0.000014200 0.000000636 0.000005256 0.000003975 -0.000000376 -0.000009487 -0.000017091 -0.000007424 -0.000027568 0.000004516 0.000002667 -0.000005804 -0.000008832 -0.000013347 0.000006025 0.000007246 0.000003249 0.000006312 -0.000002126 0.000007880 0.000005446 0.000017564 -0.000003495 -0.000011184 0.000007584 0.000006080 -0.000029736 0.000002961 0.000000462 -0.000017103 -0.000013369 194.49799999999993 AuxInfo=1/0/N:9,8,6,5,7,1,2,3,4/E:(6,7,8)/rA:20ClClClSiCCCCCHHHHHHHHHHH/rB:;;s1s2s3;;s5;s4s5;s6;s8;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2159 CBGUSER 000007885 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C5H11Cl3Si)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 194.49799999999993 0 1 AuxInfo=1/0/N:9,8,6,5,7,1,2,3,4/E:(6,7,8)/rA:20ClClClSiCCCCCHHHHHHHHHHH/rB:;;s1s2s3;;s5;s4s5;s6;s8;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11399.inp" -scrdir="/scratch/" chk=000007885-Freq.chk nprocshared=12 mem=21GB #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 000007885 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 35 35 28 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 27.9769284 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 1.0078250 3 3 3 0 0 0 0 0 0 1 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| 0.000070 0.000021 0.069870 0.022194 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.495733e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 782.2240648134 144 308 144 53 53 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 194.49799999999993 AuxInfo=1/0/N:9,8,6,5,7,1,2,3,4/E:(6,7,8)/rA:20ClClClSiCCCCCHHHHHHHHHHH/rB:;;s1s2s3;;s5;s4s5;s6;s8;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.534059 0.000000 3.534243 3.528771 0.000000 2.178975 2.180349 2.180279 0.000000 4.776128 3.750790 3.772659 2.898302 0.000000 5.906346 5.159391 5.171448 4.289399 1.547105 0.000000 3.352456 3.348816 3.349523 1.888205 1.549538 2.562208 0.000000 7.289351 6.015702 6.047461 5.471354 2.573644 1.546047 3.947844 0.000000 8.474834 7.439508 7.460691 6.821997 3.953314 2.572672 5.134836 1.543754 0.000000 5.077389 4.069450 3.244591 3.084430 1.108267 2.180223 2.190634 2.805374 4.241885 0.000000 5.066970 3.221035 4.110282 3.087315 1.108232 2.180182 2.189869 2.796838 4.237899 1.778875 0.000000 5.957109 5.269749 5.835595 4.570056 2.184092 1.109804 2.784314 2.180528 2.802005 3.096757 2.538487 0.000000 5.975403 5.828262 5.263800 4.573322 2.184023 1.109753 2.792939 2.181164 2.799996 2.531641 3.096652 1.778169 0.000000 3.432710 3.499680 4.298222 2.451279 2.198166 2.814109 1.107763 4.252985 5.273091 3.112039 2.550385 2.578465 3.144776 0.000000 3.449033 4.298469 3.483939 2.451334 2.198972 2.811504 1.107782 4.257617 5.273770 2.555411 3.112083 3.126212 2.584956 1.780706 0.000000 7.475844 5.694502 6.260947 5.568092 2.799631 2.179130 4.234810 1.108854 2.181243 3.131919 2.564954 2.531882 3.094660 4.438163 4.788687 0.000000 7.489473 6.211142 5.729516 5.568745 2.797493 2.179548 4.239694 1.108836 2.181128 2.571947 3.114521 3.094514 2.535628 4.788863 4.454882 1.775178 0.000000 9.427121 8.130417 8.163001 7.666868 4.768814 3.534956 6.074870 2.200965 1.105174 4.928250 4.919901 3.815975 3.816609 6.259859 6.264697 2.524798 2.527150 0.000000 8.568323 7.953292 7.558840 7.044580 4.280200 2.842890 5.297481 2.199112 1.106221 4.463914 4.806221 3.170417 2.617339 5.502395 5.202285 3.108347 2.546359 1.786212 0.000000 8.552805 7.552636 7.970221 7.041545 4.279597 2.839498 5.290284 2.199064 1.106249 4.809378 4.466366 2.615684 3.161276 5.194109 5.488834 2.548947 3.108309 1.786217 1.786403 0.000000 C5H11Cl3Si 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 0 194.49799999999993 AuxInfo=1/0/N:9,8,6,5,7,1,2,3,4/E:(6,7,8)/rA:20ClClClSiCCCCCHHHHHHHHHHH/rB:;;s1s2s3;;s5;s4s5;s6;s8;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; 1.1439760 0.3186344 0.3167106 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= 4278 NPrTT= 19133 LenC2= 3665 LenP2D= 11143. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 3.31D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 139 139 139 139 139 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1865.96360283519 -1865.68203306033 0.281569774859 -1866.20297409236 -0.520941032032 -1866.21398643196 -0.011012339605 -1866.22842023724 -0.014433805273 -1866.22865399248 -0.000233755244 -1866.22876849764 -0.000114505154 -1866.22877797202 -0.000009474386 -1866.22877867611 -0.000000704087 -1866.22901376850 -0.000235092394 -1866.22901397160 -0.000000203101 -1866.22901393764 0.000000033964 -1866.22901400089 -0.000000063254 -1866.22901400123 -0.000000000331 -1866.22901400128 -0.000000000059 -1866.22901400130 -0.000000000013 -1866.22901400 16 1.860196646604e+03 -5.987921487385e+03 1.479271761966e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109886. IVT= 83626 IEndB= 83626 NGot= 2818572288 MDV= 2763986643 LenX= 2763986643 LenY= 2763965466 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= 10440 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= 2818571940 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56032356. 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= 10440 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= 7.66D-15 1.59D-09 XBig12= 1.30D+02 4.47D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.66D-15 1.59D-09 XBig12= 1.86D+01 8.59D-01. 60 vectors produced by pass 2 Test12= 7.66D-15 1.59D-09 XBig12= 1.61D-01 9.66D-02. 59 vectors produced by pass 3 Test12= 7.66D-15 1.59D-09 XBig12= 2.00D-04 2.22D-03. 34 vectors produced by pass 4 Test12= 7.66D-15 1.59D-09 XBig12= 2.01D-08 1.77D-05. 4 vectors produced by pass 5 Test12= 7.66D-15 1.59D-09 XBig12= 9.25D-13 1.40D-07. 1 vectors produced by pass 6 Test12= 7.66D-15 1.59D-09 XBig12= 2.85D-16 3.63D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 278 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 106.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 123.863 0.165 97.348 -6.495 0.022 97.166 162.763 0.452 181.537 -17.243 0.255 173.818 (Enter /mnt/data/applications/G09/g09/l716.exe) PT411.500S 2017-04-16T02:34:27.000+02:00 -100.71832 -100.71823 -100.71821 -65.58088 -9.93487 -9.92207 -9.90745 -9.90214 -9.88974 -9.19753 -9.19746 -9.19743 -7.02108 -7.02099 -7.02096 -7.01061 -7.01052 -7.01049 -7.01043 -7.01040 -7.01037 -5.19781 -3.60990 -3.60983 -3.60533 -0.79301 -0.76110 -0.76091 -0.74625 -0.69964 -0.63259 -0.56351 -0.53121 -0.49055 -0.44938 -0.41130 -0.40392 -0.39449 -0.37829 -0.37079 -0.36357 -0.35333 -0.33255 -0.31576 -0.31001 -0.30743 -0.30608 -0.30011 -0.29388 -0.29339 -0.29031 -0.28487 -0.28148 -0.10105 -0.03553 -0.03243 0.03160 0.07046 0.08448 0.09612 0.11908 0.12053 0.12696 0.14566 0.15494 0.16106 0.17040 0.17118 0.17861 0.19863 0.22556 0.22787 0.23276 0.26344 0.27507 0.27674 0.28713 0.29410 0.29792 0.32206 0.32477 0.35386 0.35937 0.36538 0.41718 0.42528 0.42690 0.45697 0.48627 0.52826 0.56724 0.58205 0.58364 0.61919 0.67563 0.68743 0.68872 0.72796 0.73252 0.73274 0.78901 0.80417 0.82783 0.86151 0.89885 0.95518 0.97669 0.98820 0.99618 1.02580 1.06514 1.07457 1.11633 1.12762 1.14469 1.15619 1.18007 1.27157 1.43162 4.67864 4.69064 4.78422 5.35242 5.84602 5.85606 5.88183 5.88776 5.88820 5.89219 5.89997 5.92236 5.92749 8.61185 8.62585 8.72134 22.47948 22.56400 22.60361 22.64022 22.65691 142.67770 217.47836 217.49064 217.60680 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 Si C C C C C H H H H H H H H H H H -0.241018 -0.242300 -0.241860 0.816182 -0.296441 -0.332550 -0.837754 -0.356289 -0.691084 0.216619 0.216621 0.190839 0.191456 0.283326 0.283479 0.198866 0.198862 0.220932 0.211124 0.210989 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Cl Cl Cl Si C C C C C -0.241018 -0.242300 -0.241860 0.816182 0.136799 0.049746 -0.270948 0.041439 -0.048039 0.00000 1.52872761e+00 -1.34605945e-02 4.84466005e-01 1.23862664e+02 1.65376884e-01 9.73482389e+01 -6.49506260e+00 2.19547085e-02 9.71657931e+01 -10.7348 -4.2695 0.0014 0.0024 0.0030 5.1891 33.1876 39.5820 53.8819 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 32.7269 39.4460 53.7887 98.4452 119.3780 123.5789 139.1182 144.8386 173.9411 205.5198 229.3168 252.6428 326.6899 398.9014 436.9710 496.8644 525.9710 730.4335 745.4635 751.9163 819.4208 897.6279 938.7200 993.1175 1047.5910 1062.5712 1073.3655 1105.6590 1196.6954 1230.2275 1257.0274 1287.0870 1292.1120 1302.1663 1344.0206 1354.1420 1391.3126 1405.4121 1466.5488 1470.8668 1477.6761 1480.3882 1488.4335 2959.8849 2971.5711 2974.7636 2981.8499 2995.0280 3000.7287 3023.9457 3042.5708 3063.7860 3071.8498 3075.4364 4.0250 1.9681 7.3447 3.0568 1.7825 7.0502 7.6250 5.8434 9.4602 3.3359 1.1206 9.1404 3.8041 5.8611 4.0187 13.7013 17.1163 1.0709 1.1712 5.5114 1.2532 1.7908 1.2401 4.7664 3.3666 1.1373 2.4744 2.1343 1.5927 1.2821 1.2609 1.3114 1.0626 1.1035 1.3643 1.5527 1.2132 1.0791 1.0673 1.0694 1.0424 1.0691 1.0885 1.0589 1.0591 1.0366 1.0594 1.0576 1.0992 1.1025 1.1038 1.1026 1.1010 1.0993 0.0025 0.0018 0.0125 0.0175 0.0150 0.0634 0.0869 0.0722 0.1686 0.0830 0.0347 0.3437 0.2392 0.5495 0.4521 1.9929 2.7899 0.3366 0.3835 1.8359 0.4958 0.8501 0.6439 2.7698 2.1768 0.7566 1.6797 1.5373 1.3439 1.1433 1.1739 1.2800 1.0453 1.1025 1.4520 1.6776 1.3837 1.2557 1.3524 1.3632 1.3411 1.3804 1.4208 5.4657 5.5102 5.4045 5.5496 5.5894 5.8314 5.9398 6.0204 6.0982 6.1213 6.1259 0.4338 0.3198 0.8521 0.0011 0.0256 0.7904 1.5953 6.2601 7.2192 1.9857 0.0030 3.1224 0.7636 35.7432 17.4516 99.9180 135.0226 22.2505 11.2170 38.8412 20.5904 2.5055 4.1227 6.7959 0.9051 15.5366 2.2152 34.8287 0.4596 14.3751 0.9285 2.3644 1.5922 0.1168 2.0749 0.1322 10.8588 8.1905 1.0349 0.4088 12.9973 4.9080 20.8021 6.5501 34.7903 35.1123 34.5429 16.1969 0.5569 5.6949 25.9662 7.2444 93.0478 47.4300 17 17 17 14 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.01 0.07 0.00 0.16 -0.03 0.00 -0.15 -0.03 0.00 0.00 -0.06 0.00 0.00 0.00 0.01 0.00 -0.07 0.00 0.00 -0.18 0.00 -0.01 0.19 0.00 0.00 0.15 -0.01 0.02 0.10 -0.12 -0.03 0.09 0.15 -0.05 -0.20 0.16 0.06 -0.18 -0.18 -0.01 -0.29 0.14 0.00 -0.28 -0.14 -0.07 0.31 0.17 0.04 0.32 -0.16 -0.01 0.35 -0.01 0.06 0.04 -0.19 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