Gaussian 09 GINC-KIMIK2019 CBGUSER 000088346 EM64L-G09RevD.01 16-Jun-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 226.4659999999999 0 1 AuxInfo=1/0/N:12,13,10,11,8,9,4,5,6,7,1,2,3/E:(3,4)(5,6)(11,12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3/rA:22ClClClCC3C3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s5;s1s2s3s4;s6;s6;s8;s9;s5;s10s11;s4;s4;s8;s9;s10;s11;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19440.inp" -scrdir="/scratch/" chk=000088346.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 000088346 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 35 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 0 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 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 R20 R21 R22 1 2 3 4 4 4 4 5 5 6 6 8 8 9 9 10 10 11 11 12 12 13 7 7 7 5 7 14 15 6 12 8 9 10 16 11 17 13 18 13 19 20 21 22 1.7898 1.7998 1.7908 1.5307 1.5442 1.1015 1.0939 1.4547 1.3562 1.3949 1.3947 1.3949 1.0865 1.3949 1.0839 1.3949 1.0861 1.3949 1.0862 1.0863 1.0839 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 7 7 14 4 4 6 5 5 8 1 1 1 2 2 3 6 6 10 6 6 11 8 8 13 9 9 13 5 5 20 10 10 11 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 7 14 15 14 15 15 6 12 12 8 9 9 2 3 4 3 4 4 10 16 16 11 17 17 13 18 18 13 19 19 20 21 21 11 22 22 116.3211 107.7334 111.7708 107.7612 109.6244 102.6343 120.1442 119.6623 120.0769 119.9873 120.0112 120.0015 107.482 109.0536 112.0918 107.8389 108.6736 111.5291 120.0025 122.6296 117.3401 120.0001 123.3688 116.6141 119.9923 120.046 119.9603 120.0015 120.0537 119.9441 120.474 124.0132 115.4832 120.0021 119.9917 120.0061 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D46 D47 7 7 14 14 15 15 5 5 5 14 14 14 15 15 15 4 4 12 12 4 4 6 6 5 5 9 9 5 5 8 8 6 6 16 16 6 6 17 17 8 8 18 18 9 9 19 19 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 12 12 12 12 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 6 12 6 12 6 12 1 2 3 1 2 3 1 2 3 8 9 8 9 20 21 20 21 10 16 10 16 11 17 11 17 13 18 13 18 13 19 13 19 11 22 11 22 10 22 10 22 87.6441 -96.2782 -151.3246 24.7531 -39.3008 136.7769 179.9973 61.3509 -57.3962 58.9807 -59.6656 -178.4127 -51.9999 -170.6462 70.6066 -153.942 26.0394 29.9966 -150.022 1.7988 -176.1306 177.8792 -0.0501 179.9731 1.9421 -0.0083 -178.0393 -179.9689 1.5819 0.0125 -178.4367 0.0017 -179.5711 178.135 -1.4378 -0.0102 -179.7021 178.5412 -1.1507 0.0006 -179.9647 179.5737 -0.3916 0.0037 179.969 179.6959 -0.3388 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 115 132 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 22 22 22 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= 5886 NPrTT= 28263 LenC2= 5288 LenP2D= 17052. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 8.81D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00290 0.00549 0.00655 0.01371 0.01940 0.02098 0.02156 0.02157 0.02157 0.02158 0.02159 0.02166 0.02179 0.02712 0.03064 0.04657 0.05401 0.08170 0.09079 0.09664 0.13078 0.14702 0.15812 0.15999 0.16000 0.16007 0.16015 0.16064 0.18550 0.21910 0.22006 0.22341 0.23284 0.23963 0.25022 0.25121 0.25547 0.26527 0.26706 0.28108 0.29056 0.30532 0.32453 0.33747 0.34466 0.35250 0.35262 0.35265 0.35279 0.35351 0.35563 0.35976 0.39763 0.42167 0.43367 0.46078 0.46500 0.46801 0.48706 0.54074 RFO step: Lambda=-6.50765258D-07. 1 2 3 0.00188227 0.00000158 0.00000000 0.00000128 0.00000057 0.00000057 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 D46 D47 3.55869 3.52909 3.51301 2.89061 2.91001 2.08748 2.08748 2.82584 2.57692 2.68912 2.68698 2.66519 2.07050 2.66724 2.07131 2.67317 2.07065 2.67136 2.07046 2.06941 2.06969 2.07017 2.02376 1.92515 1.93871 1.85105 1.84629 1.87041 2.07928 2.08103 2.12262 2.09862 2.12346 2.06085 1.87644 1.88544 1.89111 1.89765 1.94965 1.96062 2.11241 2.07925 2.09106 2.11122 2.09904 2.07264 2.09863 2.08964 2.09481 2.09979 2.08876 2.09463 2.12331 2.12198 2.03785 2.08340 2.10009 2.09967 1.54115 -1.62438 -2.63830 0.47936 -0.56697 2.55069 -3.10764 1.11173 -1.02612 1.03234 -1.03147 3.11386 -0.95056 -3.01437 1.13096 -2.51136 0.65521 0.65475 -2.46185 0.04053 -3.09039 -3.12561 0.02666 -3.10495 0.06971 0.01255 -3.09599 3.10479 -0.01059 -0.01234 -3.12772 -0.00576 -3.13171 3.10255 -0.02340 0.00535 -3.13294 3.12112 -0.01718 -0.00157 -3.13528 3.12434 -0.00937 0.00177 3.13548 3.14006 -0.00941 -0.00015 -0.00005 0.00000 -0.00007 0.00011 -0.00005 0.00003 0.00029 -0.00009 -0.00008 0.00012 0.00002 0.00002 -0.00004 -0.00002 -0.00002 0.00001 0.00002 0.00001 0.00001 0.00003 0.00001 0.00012 -0.00004 -0.00002 -0.00009 -0.00002 0.00003 0.00021 -0.00011 -0.00010 -0.00009 0.00013 -0.00004 0.00005 -0.00003 -0.00009 0.00000 -0.00001 0.00008 0.00003 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00005 -0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00005 0.00003 0.00003 -0.00001 0.00004 0.00004 -0.00001 0.00002 0.00004 0.00000 0.00002 0.00002 -0.00001 0.00005 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00016 -0.00003 -0.00004 0.00018 0.00026 -0.00001 -0.00005 -0.00011 0.00002 -0.00001 -0.00002 0.00003 -0.00002 0.00002 -0.00004 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00003 -0.00001 0.00032 -0.00025 -0.00002 0.00000 0.00029 -0.00036 0.00023 -0.00004 -0.00019 -0.00012 0.00012 0.00000 -0.00013 -0.00008 -0.00001 0.00002 0.00004 0.00015 0.00001 0.00004 -0.00005 -0.00001 0.00012 -0.00011 0.00000 0.00003 -0.00003 0.00002 0.00002 -0.00003 -0.00001 0.00006 -0.00003 -0.00001 0.00000 0.00001 0.00096 0.00114 0.00098 0.00116 0.00035 0.00053 0.00059 0.00074 0.00057 0.00071 0.00086 0.00069 0.00100 0.00114 0.00098 -0.00018 0.00015 -0.00037 -0.00004 0.00046 -0.00126 0.00065 -0.00107 0.00009 0.00002 -0.00023 -0.00030 -0.00006 -0.00007 0.00027 0.00026 0.00001 -0.00002 0.00008 0.00005 -0.00009 -0.00009 -0.00008 -0.00008 0.00017 -0.00007 0.00020 -0.00004 -0.00014 0.00011 -0.00013 0.00012 -0.00055 -0.00053 -0.00030 -0.00036 0.00007 -0.00007 0.00017 0.00084 -0.00018 -0.00022 0.00020 0.00007 0.00008 -0.00006 0.00000 -0.00002 0.00005 0.00008 0.00005 0.00005 0.00013 0.00006 0.00011 -0.00024 0.00027 -0.00067 0.00004 0.00052 0.00033 -0.00015 -0.00016 -0.00008 0.00007 0.00000 0.00042 -0.00009 -0.00039 0.00026 -0.00012 -0.00006 0.00001 0.00003 -0.00005 0.00004 -0.00008 0.00004 0.00001 -0.00009 0.00008 -0.00008 0.00004 0.00004 0.00012 -0.00014 0.00001 0.00003 -0.00001 -0.00001 -0.00091 0.00025 -0.00191 -0.00075 -0.00125 -0.00009 0.00150 0.00131 0.00110 0.00226 0.00206 0.00185 0.00195 0.00176 0.00155 0.00194 0.00231 0.00075 0.00112 -0.00027 0.00078 0.00092 0.00198 -0.00019 0.00001 -0.00054 -0.00034 -0.00010 0.00003 0.00026 0.00039 0.00047 0.00038 0.00027 0.00018 0.00010 0.00018 -0.00003 0.00005 -0.00010 0.00015 -0.00002 0.00023 -0.00018 -0.00043 -0.00027 -0.00052 -0.00072 -0.00056 -0.00035 -0.00018 0.00033 -0.00008 0.00011 0.00073 -0.00016 -0.00023 0.00019 0.00010 0.00005 -0.00004 -0.00004 -0.00004 0.00003 0.00007 0.00003 0.00004 0.00010 0.00005 0.00043 -0.00049 0.00025 -0.00068 0.00032 0.00015 0.00056 -0.00019 -0.00034 -0.00020 0.00019 -0.00001 0.00029 -0.00017 -0.00041 0.00028 -0.00008 0.00010 0.00002 0.00007 -0.00009 0.00003 0.00003 -0.00007 0.00001 -0.00006 0.00005 -0.00007 0.00005 0.00001 0.00011 -0.00009 -0.00002 0.00002 -0.00001 -0.00001 0.00005 0.00139 -0.00093 0.00041 -0.00089 0.00044 0.00209 0.00205 0.00167 0.00296 0.00292 0.00254 0.00294 0.00290 0.00252 0.00176 0.00246 0.00038 0.00108 0.00019 -0.00048 0.00158 0.00091 -0.00010 0.00003 -0.00077 -0.00064 -0.00016 -0.00004 0.00053 0.00065 0.00048 0.00037 0.00035 0.00024 0.00001 0.00009 -0.00011 -0.00003 0.00008 0.00008 0.00019 0.00019 -0.00032 -0.00032 -0.00040 -0.00040 3.55797 3.52853 3.51267 2.89043 2.91034 2.08740 2.08759 2.82656 2.57676 2.68889 2.68717 2.66529 2.07056 2.66721 2.07127 2.67313 2.07068 2.67143 2.07050 2.06945 2.06979 2.07022 2.02419 1.92466 1.93896 1.85037 1.84661 1.87057 2.07984 2.08084 2.12228 2.09842 2.12365 2.06084 1.87673 1.88527 1.89070 1.89793 1.94957 1.96072 2.11242 2.07932 2.09097 2.11126 2.09907 2.07257 2.09864 2.08958 2.09486 2.09973 2.08881 2.09464 2.12342 2.12189 2.03783 2.08342 2.10008 2.09967 1.54120 -1.62299 -2.63923 0.47977 -0.56787 2.55113 -3.10555 1.11378 -1.02445 1.03531 -1.02856 3.11640 -0.94761 -3.01148 1.13348 -2.50960 0.65767 0.65514 -2.46077 0.04072 -3.09086 -3.12404 0.02757 -3.10505 0.06974 0.01177 -3.09662 3.10463 -0.01062 -0.01181 -3.12707 -0.00528 -3.13135 3.10290 -0.02317 0.00537 -3.13285 3.12101 -0.01721 -0.00150 -3.13520 3.12453 -0.00918 0.00146 3.13516 3.13966 -0.00981 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000293 0.000056 0.007209 0.001882 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.791777e-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 R20 R21 R22 1 2 3 4 4 4 4 5 5 6 6 8 8 9 9 10 10 11 11 12 12 13 7 7 7 5 7 14 15 6 12 8 9 10 16 11 17 13 18 13 19 20 21 22 1.8832 1.8675 1.859 1.5296 1.5399 1.1046 1.1046 1.4954 1.3636 1.423 1.4219 1.4104 1.0957 1.4114 1.0961 1.4146 1.0957 1.4136 1.0956 1.0951 1.0952 1.0955 -DE/DX = -0.0002|-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 = 0.0003|-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 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 5 5 5 7 7 14 4 4 6 5 5 8 1 1 1 2 2 3 6 6 10 6 6 11 8 8 13 9 9 13 5 5 20 10 10 11 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 7 14 15 14 15 15 6 12 12 8 9 9 2 3 4 3 4 4 10 16 16 11 17 17 13 18 18 13 19 19 20 21 21 11 22 22 115.9528 110.303 111.0801 106.0573 105.7845 107.1668 119.1339 119.2342 121.6172 120.2418 121.6653 118.078 107.5123 108.028 108.3524 108.7275 111.7065 112.3353 121.0319 119.1321 119.809 120.9642 120.2659 118.7532 120.2428 119.7277 120.0235 120.3093 119.6771 120.0133 121.6569 121.5805 116.76 119.3698 120.3263 120.3024 -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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0|-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 D45 D46 7 7 14 14 15 15 5 5 5 14 14 14 15 15 15 4 4 12 12 4 4 6 6 5 5 9 9 5 5 8 8 6 6 16 16 6 6 17 17 8 8 18 18 9 9 19 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 12 12 12 12 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 6 12 6 12 6 12 1 2 3 1 2 3 1 2 3 8 9 8 9 20 21 20 21 10 16 10 16 11 17 11 17 13 18 13 18 13 19 13 19 11 22 11 22 10 22 10 88.3013 -93.0699 -151.1634 27.4654 -32.4851 146.1437 -178.0546 63.6975 -58.7925 59.1488 -59.0991 178.4109 -54.4629 -172.7108 64.7992 -143.8905 37.541 37.5147 -141.0538 2.3222 -177.0662 -179.0843 1.5273 -177.9003 3.994 0.7189 -177.3869 177.8915 -0.6065 -0.7069 -179.2049 -0.3299 -179.434 177.7632 -1.341 0.3068 -179.5044 178.8271 -0.9841 -0.0901 -179.6385 179.0114 -0.537 0.1016 179.65 179.9122 -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 = -0.0001|-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 = 0.0|-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 0 0 226.4659999999999 AuxInfo=1/0/N:12,13,10,11,8,9,4,5,6,7,1,2,3/E:(3,4)(5,6)(11,12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3/rA:22ClClClCC3C3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s5;s1s2s3s4;s6;s6;s8;s9;s5;s10s11;s4;s4;s8;s9;s10;s11;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.894497 0.000000 2.915981 2.901903 0.000000 2.768865 2.720933 2.760604 0.000000 4.191637 3.222038 3.238670 1.530667 0.000000 5.039931 4.308629 3.364379 2.587519 1.454655 0.000000 1.789790 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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 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 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|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74386 1.22399 0.97469 1.01082 1.09158 0.89991 1.79056 1.79663 1.80060 0.22815 0.22753 0.22723 0.77036 0.84902 0.89906 0.66213 0.77938 0.87072 0.74385 1.22399 0.97461 1.01100 1.09073 0.90008 1.79989 1.79047 1.79749 0.22731 0.22827 0.22762 0.88995 0.76780 0.85821 0.86497 0.64247 0.82307 0.74386 1.22398 0.97475 1.01072 1.09303 0.90165 1.79677 1.79649 1.79445 0.22746 0.22752 0.22781 0.85099 0.84732 0.82005 0.77044 0.78157 0.75649 1.17425 0.81411 0.71996 0.66517 0.88815 0.93121 0.86146 0.11088 0.21395 0.11449 1.17439 0.81393 0.75928 0.34649 0.87556 0.92917 0.78333 -0.17993 -0.12967 0.15592 1.17430 0.81381 0.75911 0.41368 0.89554 0.89886 0.84345 -0.06509 -0.10853 0.00408 1.17468 0.81372 0.71766 0.93613 0.82097 0.79299 0.85413 0.19901 0.20485 0.20800 1.17433 0.81397 0.75267 0.53691 0.90136 0.89932 0.83763 0.09509 0.21612 0.16871 1.17433 0.81396 0.75252 0.53530 0.91202 0.88822 0.84066 0.12528 0.12338 0.22740 1.17438 0.81410 0.75568 0.51423 0.90595 0.88698 0.83213 0.09671 0.06128 0.20286 1.17438 0.81408 0.75555 0.51282 0.89809 0.90051 0.82708 0.03069 0.18264 0.15763 1.17440 0.81411 0.75250 0.64765 0.93675 0.93470 0.75626 0.29445 0.12079 0.28363 1.17438 0.81413 0.75655 0.51324 0.91340 0.88737 0.82368 0.16190 0.06573 0.13359 0.50865 0.22178 0.51394 0.22346 0.52010 0.23595 0.52375 0.24864 0.52073 0.24631 0.52075 0.24717 0.51750 0.25292 0.51823 0.24230 0.52034 0.24454 1.6855 0.6375 -1.3669 2.2618 -97.1673 -92.4317 -97.0423 -3.1521 6.4817 3.6070 -1.6202 3.1154 -1.4952 -3.1521 6.4817 3.6070 210.2360 42.4750 -34.5590 64.5440 8.2427 -6.3742 55.5933 8.9281 -13.1868 7.4136 -3520.8080 -911.3410 -512.8096 -120.6561 129.2099 -96.3418 10.8764 62.9807 5.6098 -720.8975 -676.8290 -237.2782 19.1472 20.5755 -26.2436 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.4659999999999 AuxInfo=1/0/N:12,13,10,11,8,9,4,5,6,7,1,2,3/E:(3,4)(5,6)(11,12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3/rA:22ClClClCC3C3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s5;s1s2s3s4;s6;s6;s8;s9;s5;s10s11;s4;s4;s8;s9;s10;s11;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.024976 0.000000 3.028058 3.028669 0.000000 2.782773 2.825986 2.828964 0.000000 4.225291 3.346275 3.301451 1.529647 0.000000 5.076202 4.467210 3.406018 2.608290 1.495368 0.000000 1.883175 1.867516 1.859006 1.539912 2.602470 3.479976 0.000000 6.177937 5.050078 4.008408 3.833166 2.530728 1.423020 4.429748 0.000000 5.255353 5.415951 3.777232 3.099160 2.547600 1.421889 4.027558 2.439560 0.000000 7.221592 6.333447 4.816394 5.017867 3.831245 2.466442 5.572277 1.410357 2.819744 0.000000 6.449813 6.629539 4.625597 4.482207 3.842711 2.465578 5.258301 2.818263 1.411445 2.441482 0.000000 5.041995 3.475047 4.340648 2.497357 1.363649 2.496735 3.426940 3.026905 3.706889 4.399101 4.892714 0.000000 7.346928 7.032493 5.092626 5.288115 4.351301 2.856429 5.929582 2.449453 2.450385 1.414578 1.413624 5.179523 0.000000 2.884685 2.945798 3.774303 1.104647 2.175473 3.482094 2.128989 4.682967 3.982095 5.928215 5.391824 2.636750 6.230275 0.000000 2.834996 3.769077 3.002787 1.104646 2.185304 2.747017 2.125328 4.117896 2.684748 5.087784 4.016343 3.352435 5.054428 1.777867 0.000000 6.397253 4.740211 4.248978 4.104628 2.731263 2.177964 4.543727 1.095663 3.432607 2.173920 3.913452 2.789581 3.440143 4.842481 4.639726 0.000000 4.758438 5.454969 3.912204 2.828648 2.778558 2.189567 3.870991 3.441060 1.096088 3.915524 2.163789 3.999422 3.433871 3.581610 2.086519 4.349923 0.000000 8.113993 6.960683 5.552473 5.954837 4.702754 3.454595 6.402335 2.173108 3.915389 1.095740 3.436564 5.079024 2.180089 6.846338 6.114311 2.498475 5.011227 0.000000 6.867324 7.440629 5.266546 5.140714 4.719048 3.453362 5.917238 3.913886 2.173459 3.436605 1.095641 5.824974 2.179039 6.005943 4.477576 5.009054 2.481241 4.345584 0.000000 4.899494 3.161918 4.760957 2.715833 2.150866 3.503594 3.493301 4.092590 4.630484 5.479658 5.893124 1.095085 6.254791 2.441578 3.692645 3.759137 4.752420 6.133020 6.778829 0.000000 6.099349 4.348430 5.070997 3.513573 2.150204 2.742512 4.411874 2.805961 4.011727 4.072752 4.981721 1.095235 5.013808 3.710764 4.270700 2.385889 4.506683 4.589469 5.971673 1.865153 0.000000 8.312853 8.067504 5.978289 6.356334 5.446761 3.951913 6.950823 3.443085 3.443780 2.183126 2.182011 6.249874 1.095488 7.306101 6.064067 4.345749 4.336115 2.515993 2.514426 7.331735 6.019543 0.000000 0.9728682 0.3246458 0.2963328 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= 166 166 166 166 167 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 5886 NPrTT= 28263 LenC2= 5266 LenP2D= 16904. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 9.94D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 166 166 167 167 167 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1765.59280527061 -1765.30110874655 0.291696524060 -1765.71982454146 -0.418715794909 -1765.78714583909 -0.067321297623 -1765.80748073365 -0.020334894559 -1765.81168176825 -0.004201034601 -1765.81261947817 -0.000937709926 -1765.81297711572 -0.000357637545 -1765.81300352266 -0.000026406947 -1765.81300840609 -0.000004883427 -1765.81301009066 -0.000001684564 -1765.81337408656 -0.000363995902 -1765.81337453645 -0.000000449897 -1765.81337447520 0.000000061256 -1765.81337457035 -0.000000095150 -1765.81337457317 -0.000000002824 -1765.81337457345 -0.000000000280 -1765.81337457351 -0.000000000054 -1765.81337457351 -0.000000000002 -1765.81337457 19 1.760743534183e+03 -6.344109991596e+03 1.733269001225e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383063. IVT= 109410 IEndB= 109410 NGot= 939524096 MDV= 828729806 LenX= 828729806 LenY= 828699781 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.63107579e-01 2.50813109e-01 -5.37785083e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 17 17 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.021667798 -0.018822068 -0.017757828 -0.014557713 0.026598053 0.017437885 0.018605206 -0.020195874 0.018086778 -0.003162709 0.008621942 -0.007529570 -0.013571752 0.005965104 -0.005714622 -0.012430850 -0.001075450 -0.001720733 0.019243233 0.016208997 -0.014142008 0.013659888 0.005346453 0.011911051 0.008700918 -0.014289731 -0.005322271 0.005097139 0.005903627 0.004765504 0.002968236 -0.007674646 -0.004486667 -0.011998041 0.003882647 -0.004671877 0.013315114 -0.007250090 0.002317075 -0.006091915 0.002285337 0.002738703 0.003710518 -0.009467837 0.001842905 -0.006228702 0.004123043 0.000730593 -0.007758258 -0.000004050 -0.003037494 0.004003786 0.002921712 0.004279886 0.001554465 -0.005619848 -0.002808542 -0.005929496 0.003577025 0.000034173 0.006740670 0.002059540 0.001439815 0.005798062 -0.003093886 0.001607244 0.026598053 0.009995640 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1765.82807721641 -1765.82812764349 -0.000050427082 -1765.82812107433 0.000006569158 -1765.82813015185 -0.000009077516 -1765.82831325858 -0.000183106732 -1765.82831345307 -0.000000194492 -1765.82831321958 0.000000233495 -1765.82831374845 -0.000000528878 -1765.82831375792 -0.000000009468 -1765.82831375806 -0.000000000143 -1765.82831375814 -0.000000000076 -1765.82831375815 -0.000000000012 -1765.82831376 12 1.759884563018e+03 -6.294640574527e+03 1.709073180491e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383063. IVT= 109410 IEndB= 109410 NGot= 939524096 MDV= 828729806 LenX= 828729806 LenY= 828699781 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= 14878 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 V V V V V V -100.720807 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41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 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|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74387 1.22397 0.97483 1.01117 1.09247 0.90881 1.79126 1.79530 1.80012 0.22850 0.22808 0.22759 0.77411 0.82681 0.88924 0.71895 0.79304 0.88941 0.74387 1.22397 0.97484 1.01106 1.09398 0.90712 1.79898 1.78928 1.79845 0.22761 0.22863 0.22771 0.87542 0.74911 0.86820 0.87154 0.66102 0.86456 0.74387 1.22396 0.97494 1.01090 1.09573 0.90833 1.79658 1.79668 1.79334 0.22773 0.22776 0.22815 0.84554 0.84656 0.80272 0.79698 0.81719 0.75890 1.17428 0.81411 0.72363 0.67507 0.88848 0.93671 0.84860 0.10830 0.22806 0.08891 1.17443 0.81397 0.75734 0.38011 0.86436 0.92184 0.78152 -0.19712 -0.13843 0.17566 1.17438 0.81390 0.75495 0.46679 0.87349 0.87200 0.84761 -0.05840 -0.06766 -0.02408 1.17496 0.81362 0.72742 0.93892 0.77978 0.74381 0.82370 0.18572 0.20110 0.17680 1.17439 0.81400 0.75284 0.55966 0.88941 0.87390 0.84556 0.09733 0.22935 0.16149 1.17438 0.81401 0.75177 0.55554 0.89910 0.86356 0.84911 0.12624 0.13685 0.21804 1.17442 0.81414 0.75569 0.52377 0.89337 0.86301 0.84769 0.08697 0.07774 0.18997 1.17442 0.81413 0.75543 0.52335 0.88627 0.87765 0.84033 0.03642 0.18510 0.13934 1.17443 0.81413 0.75208 0.65491 0.93646 0.92768 0.74822 0.29593 0.11631 0.28379 1.17442 0.81416 0.75621 0.53208 0.90435 0.86375 0.83238 0.16171 0.09039 0.11056 0.50598 0.22323 0.50815 0.22925 0.51558 0.23838 0.51820 0.26341 0.51584 0.25577 0.51591 0.25657 0.51252 0.25399 0.51263 0.24909 0.51560 0.25281 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl Cl Cl C C C C C C C C C C H H H H H H H H H 0.082464 0.084662 0.104133 -0.486144 0.466329 0.347019 -0.565829 -0.397936 -0.388612 -0.226770 -0.232447 -0.703937 -0.240026 0.270792 0.262599 0.246033 0.218390 0.228390 0.227516 0.233497 0.238283 0.231595 0.00000 7.82822988e-01 2.80001135e-01 -5.54657834e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9897 0.7117 -1.4098 2.5403 -98.2392 -93.2004 -96.8294 -4.3776 6.7025 3.6863 -2.1495 2.8892 -0.7397 -4.3776 6.7025 3.6863 223.3657 32.1853 -41.1489 64.5711 3.5713 -9.7522 59.6051 4.7165 -17.1466 8.0947 -3688.7068 -904.1844 -585.8098 -94.0378 164.3823 -49.0472 7.5956 98.8085 7.9038 -745.1239 -708.9400 -245.7160 20.5777 28.0127 -11.0321 0 -1765.8283138 7.19E-9 7.505E-5 -1.5981152,2.1480703,-0.5499551,-3.2546443,4.9831569,2.7406489 C01 [X(C10H9Cl3)] 0.782823 0.2800011 -0.5546578 @ 0.000141674 0.000072766 0.000039344 0.000023407 -0.000020168 -0.000025229 -0.000032676 -0.000020607 0.000002059 0.000088577 0.000089533 -0.000057710 -0.000254145 0.000097953 -0.000167156 0.000194425 -0.000003175 0.000205163 -0.000221620 0.000013938 0.000087691 -0.000047795 -0.000024861 -0.000100571 0.000129909 -0.000094035 -0.000041659 0.000022869 -0.000050315 -0.000018412 -0.000066178 -0.000005257 -0.000029830 -0.000021999 -0.000110510 -0.000039554 -0.000003483 0.000029227 0.000010917 0.000005811 0.000030764 0.000104557 -0.000016808 -0.000024376 -0.000024476 0.000003794 0.000014584 0.000005318 0.000015496 0.000006463 0.000011235 0.000003067 0.000001531 0.000007361 -0.000000883 -0.000011433 -0.000020074 -0.000006904 0.000015476 0.000044592 0.000037015 0.000014643 0.000006933 0.000006446 -0.000022143 -0.000000499 226.4659999999999 AuxInfo=1/0/N:12,13,10,11,8,9,4,5,6,7,1,2,3/E:(3,4)(5,6)(11,12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3/rA:22ClClClCC3C3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s5;s1s2s3s4;s6;s6;s8;s9;s5;s10s11;s4;s4;s8;s9;s10;s11;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000088346 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C10H9Cl3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 226.4659999999999 0 1 AuxInfo=1/0/N:12,13,10,11,8,9,4,5,6,7,1,2,3/E:(3,4)(5,6)(11,12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3/rA:22ClClClCC3C3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s5;s1s2s3s4;s6;s6;s8;s9;s5;s10s11;s4;s4;s8;s9;s10;s11;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8543.inp" -scrdir="/scratch/" chk=000088346-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000088346 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 35 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 0 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 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| 0.000294 0.000087 0.021349 0.007690 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.417399e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1059.8545466265 172 384 172 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 22 22 22 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 0 0 226.4659999999999 AuxInfo=1/0/N:12,13,10,11,8,9,4,5,6,7,1,2,3/E:(3,4)(5,6)(11,12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3/rA:22ClClClCC3C3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s5;s1s2s3s4;s6;s6;s8;s9;s5;s10s11;s4;s4;s8;s9;s10;s11;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.024976 0.000000 3.028058 3.028668 0.000000 2.782773 2.825986 2.828965 0.000000 4.225291 3.346275 3.301451 1.529647 0.000000 5.076202 4.467210 3.406018 2.608291 1.495367 0.000000 1.883175 1.867516 1.859005 1.539913 2.602470 3.479976 0.000000 6.177937 5.050078 4.008408 3.833166 2.530728 1.423020 4.429748 0.000000 5.255353 5.415951 3.777232 3.099160 2.547600 1.421889 4.027558 2.439559 0.000000 7.221592 6.333447 4.816395 5.017868 3.831246 2.466443 5.572277 1.410357 2.819744 0.000000 6.449813 6.629540 4.625598 4.482208 3.842712 2.465579 5.258302 2.818263 1.411445 2.441482 0.000000 5.041995 3.475047 4.340649 2.497357 1.363649 2.496735 3.426941 3.026906 3.706890 4.399101 4.892715 0.000000 7.346927 7.032493 5.092626 5.288115 4.351301 2.856429 5.929582 2.449453 2.450385 1.414578 1.413624 5.179523 0.000000 2.884685 2.945798 3.774302 1.104646 2.175473 3.482094 2.128989 4.682966 3.982095 5.928215 5.391824 2.636750 6.230274 0.000000 2.834996 3.769078 3.002786 1.104646 2.185304 2.747017 2.125328 4.117895 2.684747 5.087784 4.016343 3.352435 5.054428 1.777867 0.000000 6.397253 4.740211 4.248978 4.104628 2.731263 2.177964 4.543728 1.095663 3.432607 2.173919 3.913453 2.789581 3.440142 4.842481 4.639726 0.000000 4.758438 5.454969 3.912204 2.828648 2.778558 2.189567 3.870991 3.441059 1.096087 3.915524 2.163789 3.999422 3.433870 3.581610 2.086519 4.349923 0.000000 8.113993 6.960683 5.552473 5.954837 4.702754 3.454596 6.402335 2.173108 3.915389 1.095740 3.436564 5.079024 2.180089 6.846338 6.114311 2.498475 5.011226 0.000000 6.867324 7.440629 5.266547 5.140714 4.719048 3.453362 5.917237 3.913886 2.173459 3.436605 1.095640 5.824974 2.179039 6.005942 4.477575 5.009053 2.481240 4.345583 0.000000 4.899494 3.161919 4.760956 2.715833 2.150865 3.503594 3.493301 4.092590 4.630484 5.479658 5.893124 1.095084 6.254790 2.441578 3.692645 3.759137 4.752420 6.133020 6.778828 0.000000 6.099349 4.348431 5.070997 3.513573 2.150204 2.742512 4.411875 2.805961 4.011727 4.072751 4.981722 1.095235 5.013807 3.710764 4.270700 2.385889 4.506683 4.589469 5.971673 1.865153 0.000000 8.312852 8.067504 5.978289 6.356335 5.446761 3.951914 6.950823 3.443085 3.443780 2.183126 2.182010 6.249874 1.095489 7.306101 6.064067 4.345749 4.336115 2.515992 2.514426 7.331735 6.019543 0.000000 C10H9Cl3 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 0 0 226.4659999999999 AuxInfo=1/0/N:12,13,10,11,8,9,4,5,6,7,1,2,3/E:(3,4)(5,6)(11,12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3/rA:22ClClClCC3C3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s5;s1s2s3s4;s6;s6;s8;s9;s5;s10s11;s4;s4;s8;s9;s10;s11;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.9728683 0.3246458 0.2963328 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= 5886 NPrTT= 28263 LenC2= 5266 LenP2D= 16904. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 9.94D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 167 167 167 167 167 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1765.61876723762 -1764.63035078877 0.988416448848 -1765.61349580723 -0.983145018454 -1765.79107252208 -0.177576714847 -1765.80212754732 -0.011055025248 -1765.82685941854 -0.024731871217 -1765.82772344885 -0.000864030314 -1765.82804744142 -0.000323992562 -1765.82812319798 -0.000075756561 -1765.82815308571 -0.000029887736 -1765.82815716330 -0.000004077589 -1765.82830126189 -0.000144098583 -1765.82830134236 -0.000000080469 -1765.82830130308 0.000000039276 -1765.82830165281 -0.000000349729 -1765.82830166077 -0.000000007963 -1765.82830166088 -0.000000000106 -1765.82830166089 -0.000000000009 -1765.82830166091 -0.000000000022 -1765.82830166 19 1.759884616355e+03 -6.294640519796e+03 1.709073055153e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383687. IVT= 110034 IEndB= 110034 NGot= 4160749568 MDV= 4049954654 LenX= 4049954654 LenY= 4049924629 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= 14878 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 4160749172 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113280401. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 9.74D-15 1.45D-09 XBig12= 2.88D+02 9.37D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 9.74D-15 1.45D-09 XBig12= 4.68D+01 1.28D+00. 66 vectors produced by pass 2 Test12= 9.74D-15 1.45D-09 XBig12= 5.56D-01 8.77D-02. 66 vectors produced by pass 3 Test12= 9.74D-15 1.45D-09 XBig12= 5.36D-04 2.27D-03. 53 vectors produced by pass 4 Test12= 9.74D-15 1.45D-09 XBig12= 1.74D-07 4.11D-05. 6 vectors produced by pass 5 Test12= 9.74D-15 1.45D-09 XBig12= 1.43D-11 3.46D-07. 2 vectors produced by pass 6 Test12= 9.74D-15 1.45D-09 XBig12= 1.65D-15 4.09D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 325 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 160.851 -18.856 140.855 25.728 9.987 98.184 270.104 -52.839 301.922 66.866 33.850 183.714 (Enter /mnt/data/applications/G09/g09/l716.exe) PT693.300S 2017-06-16T05:12:42.000+02:00 -100.72080 -100.72029 -100.71887 -10.08089 -9.94516 -9.93721 -9.92728 -9.91493 -9.91412 -9.91363 -9.91333 -9.91225 -9.90825 -9.19961 -9.19912 -9.19764 -7.02613 -7.02558 -7.02404 -7.01141 -7.01109 -7.01090 -7.01070 -7.00945 -7.00935 -0.85772 -0.79007 -0.76162 -0.75937 -0.74831 -0.68725 -0.68183 -0.65726 -0.57209 -0.55587 -0.54268 -0.50402 -0.47410 -0.44729 -0.43762 -0.43201 -0.41445 -0.40327 -0.40011 -0.38324 -0.38014 -0.35218 -0.34247 -0.33282 -0.31049 -0.30804 -0.30356 -0.30208 -0.28692 -0.27630 -0.27548 -0.26460 -0.26366 -0.23350 -0.21440 -0.09407 -0.06871 -0.04881 -0.04527 -0.03782 -0.00839 0.08204 0.08760 0.10440 0.11200 0.12005 0.12597 0.13387 0.13700 0.14334 0.15413 0.17125 0.19624 0.20574 0.21261 0.22411 0.24098 0.26100 0.26470 0.27117 0.28883 0.30103 0.30742 0.32730 0.33048 0.33382 0.34282 0.35232 0.36209 0.36764 0.37051 0.37814 0.39125 0.39587 0.40630 0.41817 0.43439 0.44482 0.45232 0.46721 0.48219 0.49422 0.51220 0.54426 0.55908 0.56973 0.58134 0.60776 0.61285 0.62131 0.62419 0.64942 0.66228 0.68765 0.70873 0.71855 0.72635 0.74122 0.75591 0.78045 0.79689 0.85866 0.87586 0.90955 0.91650 0.92361 0.93944 0.94940 0.96592 0.99874 1.02611 1.03863 1.09363 1.12133 1.14242 1.17255 1.18759 1.23721 1.26867 1.32267 1.34974 1.47943 5.85364 5.85805 5.87008 5.87805 5.90179 5.90515 5.90695 5.91223 5.91663 8.56264 8.72147 8.75257 22.28874 22.42218 22.49407 22.54793 22.58679 22.61082 22.64670 22.67204 22.69904 22.76853 217.43880 217.60533 217.63899 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 21 22 Cl Cl Cl C C C C C C C C C C H H H H H H H H H 0.082451 0.084631 0.104068 -0.486222 0.466272 0.346986 -0.565712 -0.397900 -0.388513 -0.226706 -0.232503 -0.703894 -0.240053 0.270810 0.262603 0.246041 0.218365 0.228363 0.227533 0.233497 0.238278 0.231604 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 Cl C C C C C C C C C C 0.082451 0.084631 0.104068 0.047191 0.466272 0.346986 -0.565712 -0.151858 -0.170147 0.001657 -0.004970 -0.232119 -0.008449 0.00000 8.08804950e-01 2.32087284e-01 -5.39184132e-01 1.60851212e+02 -1.88555082e+01 1.40855039e+02 2.57279597e+01 9.98654510e+00 9.81838986e+01 -14.3485 -8.4480 -0.0022 0.0006 0.0016 3.7735 21.5327 46.6174 52.9402 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 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