Gaussian 09 GINC-KIMIK2068 CBGUSER 000198578 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 298.78889999999996 0 1 AuxInfo=1/0/N:11,9,12,8,10,13,4,1,5,2,3,6,7/E:(10,11)/CRV:1.3,2.3,3.3,4.3,6.3,13.2/rA:14ClClClClClClN2C3C3CC3C3C3H/rB:;;;;;;s7;s1s8;s2s3s8;s4s9;s5s11;s6s7s12;s10;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1684.inp" -scrdir="/scratch/" chk=000198578.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000198578 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 35 35 35 35 35 14 12 12 12 12 12 12 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 3 3 3 3 3 3 2 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 4 5 6 7 7 8 8 9 10 11 12 9 10 10 11 12 13 8 13 9 10 11 14 12 13 1.6999 1.7735 1.7664 1.6985 1.6923 1.7059 1.3608 1.3505 1.4113 1.506 1.4063 1.1211 1.3987 1.4165 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 7 7 9 1 1 8 2 2 2 3 3 8 4 4 9 5 5 11 6 6 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 9 10 10 8 11 11 3 8 14 8 14 14 9 12 12 11 13 13 7 12 12 119.0128 121.4942 116.4706 122.0298 121.6069 119.2413 119.1515 107.8502 108.7163 108.2267 110.738 107.8124 113.331 120.0749 120.4683 119.4567 121.3194 120.7839 117.8966 117.7018 119.3107 122.9874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 8 8 7 7 10 10 7 7 7 9 9 9 1 1 8 8 4 4 9 9 5 5 11 11 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 8 8 13 13 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 9 10 6 12 1 11 1 11 2 3 14 2 3 14 4 12 4 12 5 13 5 13 6 7 6 7 -0.1944 -179.3665 179.9889 -0.0286 -179.5237 0.287 -0.3979 179.4129 75.4294 -42.8873 -164.1878 -103.7379 137.9454 16.6449 -0.3175 179.6605 179.8672 -0.1547 -0.0457 179.9238 179.9763 -0.0542 0.1046 -179.8776 -179.8651 0.1527 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 72 100 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 14 14 14 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= 5460 NPrTT= 25023 LenC2= 4430 LenP2D= 13470. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 9.56D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00150 0.01605 0.01949 0.02005 0.02012 0.02023 0.02101 0.02230 0.02522 0.05426 0.10272 0.14044 0.16496 0.22236 0.23994 0.24592 0.24999 0.25007 0.25026 0.25029 0.25148 0.25576 0.26394 0.30355 0.31359 0.31668 0.34313 0.35255 0.36019 0.36713 0.40891 0.43784 0.47080 0.49567 0.51580 0.54230 RFO step: Lambda=-7.74184111D-07. 1 2 3 0.00187972 0.00000226 0.00000000 0.00000270 0.00000175 0.00000175 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 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 3.41543 3.52566 3.52460 3.38069 3.38159 3.41704 2.57185 2.51263 2.67601 2.84902 2.68527 2.06746 2.67373 2.68793 2.11028 2.10072 2.04781 2.13466 2.11017 2.09235 2.08066 1.93016 1.92669 1.85261 1.92587 1.85350 1.97272 2.10171 2.10014 2.08134 2.11181 2.12472 2.04666 2.04531 2.09116 2.14671 0.00173 -3.14043 -3.13949 0.00053 3.13725 -0.00269 -0.00374 3.13950 1.04936 -1.08948 3.12125 -2.09281 2.05153 -0.02092 0.00281 -3.13854 -3.14041 0.00142 0.00077 -3.14066 -3.14107 0.00069 -0.00318 3.14002 3.13824 -0.00174 0.00006 -0.00012 0.00028 0.00020 0.00029 0.00000 -0.00012 0.00006 0.00009 -0.00009 -0.00015 0.00006 -0.00006 -0.00011 0.00001 -0.00003 0.00011 -0.00008 -0.00003 0.00003 0.00001 -0.00004 0.00004 0.00001 0.00001 -0.00006 0.00003 -0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00004 -0.00002 0.00005 -0.00003 0.00000 -0.00002 -0.00004 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00002 0.00006 -0.00002 0.00000 0.00004 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00004 -0.00002 0.00004 -0.00002 0.00029 -0.00052 0.00107 0.00098 0.00105 -0.00009 -0.00037 0.00037 0.00022 0.00039 -0.00007 -0.00011 -0.00004 -0.00028 -0.00007 0.00032 0.00015 -0.00047 0.00028 0.00007 -0.00035 0.00029 -0.00005 0.00043 -0.00029 -0.00037 0.00000 0.00000 -0.00010 0.00010 -0.00011 -0.00009 0.00020 -0.00009 0.00029 -0.00020 -0.00014 -0.00053 -0.00024 0.00006 -0.00032 0.00020 0.00009 0.00061 0.00438 0.00424 0.00489 0.00397 0.00384 0.00448 -0.00032 0.00034 -0.00084 -0.00018 0.00018 0.00076 -0.00047 0.00010 0.00085 0.00053 0.00027 -0.00004 -0.00008 -0.00060 0.00077 0.00007 0.00030 -0.00010 -0.00005 0.00003 0.00009 -0.00033 -0.00028 0.00022 -0.00006 -0.00011 0.00011 -0.00018 0.00038 -0.00020 -0.00029 0.00016 0.00013 -0.00031 0.00047 0.00034 -0.00008 -0.00063 0.00017 -0.00002 0.00005 -0.00003 0.00000 -0.00007 0.00007 -0.00005 0.00016 -0.00010 -0.00004 0.00017 -0.00172 0.00037 0.00130 -0.00023 0.00109 -0.00045 -0.00156 -0.00144 -0.00070 -0.00134 -0.00122 -0.00048 -0.00011 -0.00136 0.00140 0.00016 -0.00016 -0.00109 0.00108 0.00015 0.00078 -0.00136 0.00172 -0.00043 0.00021 -0.00113 0.00184 0.00105 0.00135 -0.00020 -0.00041 0.00041 0.00031 0.00007 -0.00035 0.00011 -0.00010 -0.00039 0.00004 0.00015 0.00053 -0.00067 -0.00001 0.00024 -0.00023 -0.00002 0.00043 0.00076 -0.00036 -0.00099 0.00017 -0.00003 -0.00004 0.00007 -0.00011 -0.00016 0.00027 -0.00014 0.00045 -0.00030 -0.00018 -0.00036 -0.00196 0.00044 0.00098 -0.00003 0.00117 0.00017 0.00282 0.00280 0.00419 0.00263 0.00261 0.00401 -0.00043 -0.00102 0.00057 -0.00002 0.00002 -0.00034 0.00061 0.00025 0.00163 -0.00083 0.00199 -0.00047 3.41564 3.52453 3.52644 3.38174 3.38294 3.41684 2.57144 2.51303 2.67632 2.84909 2.68493 2.06756 2.67364 2.68754 2.11032 2.10086 2.04833 2.13399 2.11016 2.09259 2.08043 1.93015 1.92712 1.85337 1.92551 1.85251 1.97289 2.10168 2.10010 2.08141 2.11170 2.12455 2.04693 2.04516 2.09161 2.14641 0.00156 -3.14079 -3.14145 0.00097 3.13824 -0.00272 -0.00257 3.13966 1.05218 -1.08668 3.12544 -2.09018 2.05414 -0.01692 0.00238 -3.13956 -3.13985 0.00140 0.00079 -3.14099 -3.14046 0.00094 -0.00155 3.13919 3.14023 -0.00221 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000294 0.000075 0.007984 0.001880 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.942204e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 4 5 6 7 7 8 8 9 10 11 12 9 10 10 11 12 13 8 13 9 10 11 14 12 13 1.8074 1.8657 1.8651 1.789 1.7895 1.8082 1.361 1.3296 1.4161 1.5076 1.421 1.0941 1.4149 1.4224 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 8 7 7 9 1 1 8 2 2 2 3 3 8 4 4 9 5 5 11 6 6 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 9 10 10 8 11 11 3 8 14 8 14 14 9 12 12 11 13 13 7 12 12 120.9102 120.3622 117.3306 122.3072 120.904 119.883 119.213 110.5903 110.3913 106.1465 110.3444 106.1976 113.0284 120.4189 120.3293 119.2519 120.9979 121.7372 117.2649 117.1874 119.8149 122.9977 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 13 13 8 8 7 7 10 10 7 7 7 9 9 9 1 1 8 8 4 4 9 9 5 5 11 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 8 8 13 13 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 9 10 6 12 1 11 1 11 2 3 14 2 3 14 4 12 4 12 5 13 5 13 6 7 6 0.0993 -179.9332 -179.8797 0.0304 179.7515 -0.1542 -0.2144 179.88 60.1241 -62.4227 178.8344 -119.9091 117.5441 -1.1988 0.1608 -179.825 -179.9325 0.0816 0.0441 -179.9463 -179.97 0.0395 -0.1822 179.9099 179.8082 -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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.78889999999996 AuxInfo=1/0/N:11,9,12,8,10,13,4,1,5,2,3,6,7/E:(10,11)/CRV:1.3,2.3,3.3,4.3,6.3,13.2/rA:14ClClClClClClN2C3C3CC3C3C3H/rB:;;;;;;s7;s1s8;s2s3s8;s4s9;s5s11;s6s7s12;s10;/rC:;;;;;;;;;;;;;; 0.000000 4.086564 0.000000 4.614184 2.861122 0.000000 3.087958 6.154497 6.530251 0.000000 5.376215 6.731766 6.764785 3.139675 0.000000 6.158773 5.565798 5.200916 5.387531 3.117919 0.000000 3.985127 3.235298 2.959870 4.506591 3.974688 2.622144 0.000000 2.719616 2.669735 2.696679 3.996996 4.473222 3.892513 1.360817 0.000000 1.699937 3.630464 3.922988 2.693857 3.993835 4.458946 2.418729 1.411312 0.000000 3.105681 1.773513 1.766388 5.245171 5.977194 5.049205 2.438615 1.506000 2.552319 0.000000 2.683877 4.777370 5.014308 1.698525 2.698327 3.982882 2.808101 2.429656 1.406334 3.828333 0.000000 3.981143 5.119191 5.158599 2.692698 1.692287 2.698598 2.431718 2.781688 2.422556 4.286652 1.398699 0.000000 4.453077 4.424843 4.242926 3.989765 2.706301 1.705885 1.350456 2.336272 2.753177 3.690062 2.411815 1.416512 0.000000 2.619777 2.376143 2.364023 5.273676 6.544768 6.005602 3.390117 2.205063 2.722701 1.121119 4.116890 4.868293 4.526219 0.000000 0.4931562 0.3002415 0.2069078 -100.71518 -14.05119 -10.03156 -10.03049 -10.02300 -10.01682 -10.01542 -10.00479 -9.23834 -9.23743 -9.23397 -9.21899 -9.19886 -9.19597 -7.06414 -7.06298 -7.05972 -7.05030 -7.04918 -7.04883 -7.04834 -7.04588 -7.04464 -7.04452 -7.03115 -7.02954 -7.02495 -7.02222 -7.01061 -7.00998 -7.00770 -7.00687 -0.94951 -0.89774 -0.88565 -0.85921 -0.84185 -0.82529 -0.76996 -0.74484 -0.71685 -0.64454 -0.60473 -0.58074 -0.54150 -0.50368 -0.47261 -0.45870 -0.45360 -0.44529 -0.42781 -0.42383 -0.41653 -0.38870 -0.36881 -0.33640 -0.33571 -0.33049 -0.32016 -0.31097 -0.30028 -0.29092 -0.28571 -0.27294 -0.27065 -0.26689 -0.25718 -0.24959 -0.11302 -0.09727 -0.06031 -0.02998 -0.00824 -0.00243 0.02644 0.03286 0.05692 0.09019 0.14611 0.16423 0.17495 0.18452 0.21691 0.22103 0.24469 0.24957 0.28244 0.30085 0.30845 0.31847 0.32596 0.33608 0.34025 0.35665 0.36727 0.39782 0.41314 0.42327 0.43850 0.45342 0.46607 0.48019 0.50997 0.53658 0.57411 0.58204 0.58344 0.59832 0.60963 0.62152 0.62370 0.63853 0.65960 0.66145 0.68358 0.68733 0.70536 0.70909 0.72538 0.73460 0.74544 0.76289 0.78752 0.81825 0.82750 0.89738 0.90292 0.92515 0.98033 0.99319 1.02246 1.02634 1.06479 1.13284 1.15800 1.21887 1.24144 1.41153 5.79890 5.80242 5.82817 5.83131 5.84228 5.85014 5.86004 5.86365 5.86883 5.87648 5.87818 5.88443 5.88696 5.89783 5.90054 5.90163 5.90452 5.95115 8.58541 8.70700 8.73303 8.85746 8.94030 8.97103 22.23474 22.47256 22.50086 22.55647 22.60891 22.70784 31.49297 217.46442 217.59827 217.63353 217.78257 217.87767 217.90254 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 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-0.05227 0.00917 0.01554 0.13023 -0.04583 -0.00358 -0.01810 -0.01399 -0.01455 0.00835 0.00314 -0.01994 -0.01858 0.00520 -0.02428 -0.05153 -0.04240 -0.11487 0.09970 0.05742 0.01358 -0.00894 -0.00557 -0.01358 -0.04586 -0.01923 -0.04180 -0.12844 -0.00608 0.02490 0.03574 -0.11640 0.04399 0.07331 0.04303 -0.05607 -0.04981 0.03939 -0.03973 0.06145 -0.04357 0.04812 -0.13153 -0.05485 -0.02845 0.06122 -0.00380 0.03576 -0.14297 -0.08330 -0.09393 -0.02386 0.06631 -0.02026 0.02666 0.00302 -0.02042 0.07994 0.02811 0.03869 0.05594 -0.00637 0.06321 -0.09587 -0.23049 -0.25988 0.04162 -0.01931 -0.10961 -0.18474 0.45403 0.36140 -0.33083 -0.73689 -0.32425 -1.00275 0.11854 0.14352 0.00393 -0.00814 0.00785 0.00121 0.02427 0.00115 0.00732 0.00275 0.01605 -0.00302 -0.00402 0.01211 0.00092 -0.00615 0.01116 0.02712 -0.00205 -0.02161 0.04321 -0.00302 -0.01133 -0.01366 0.02005 0.00713 0.01192 -0.00125 0.00122 -0.00235 -0.00249 -0.00072 0.00087 0.00858 -0.00002 -0.00195 -0.00249 0.00376 0.00120 0.00003 0.00006 0.00002 0.00001 0.00003 0.00001 -0.00073 0.00057 0.00346 0.00022 0.00064 0.00106 -0.00148 0.00076 0.00163 0.00067 0.00027 0.00083 0.00020 -0.00007 0.00011 -0.00004 -0.00008 0.00058 -0.00031 -0.00134 -0.00009 -0.00037 0.00014 -0.00021 -0.00031 0.00025 -0.00006 0.00157 0.00186 -0.00208 0.00132 -0.01695 0.00435 0.01414 -0.02338 0.00462 -0.00601 0.00176 0.00472 0.00038 0.00397 -0.01333 0.01203 0.01822 -0.03793 -0.01877 0.03869 -0.02580 -0.02000 0.04526 0.01784 -0.04633 -0.00511 0.00266 -0.02613 -0.07101 0.01861 0.01029 -0.09424 -0.10871 0.03704 0.04331 0.20292 -0.07041 0.00202 -0.02958 -0.02141 -0.00880 0.02170 -0.02801 -0.11419 -0.09647 0.02104 -0.08701 -0.18056 -0.29554 -1.13739 1.65412 0.19117 -0.03040 -0.03301 0.51641 -0.03034 -0.17810 -0.14418 -1.18096 -1.35633 0.01410 -0.06996 0.18340 -0.89170 -0.09607 1.15731 -0.35235 -1.11854 -1.08049 0.67875 0.20255 -0.62945 0.30696 0.26034 -0.28207 -0.39454 -0.34177 -0.29988 0.23218 -0.20443 -0.00765 -0.07114 -0.15812 -0.45359 0.77933 0.36260 1.12660 -0.00534 -0.33153 0.19197 0.03468 -0.12897 -0.66486 -0.20368 -0.70164 1.48171 1.06078 0.86908 0.40742 0.38188 0.76821 0.55759 -1.64975 -0.24744 1.12658 1.58757 0.20692 1.82619 -0.60677 0.06389 -0.01803 0.03003 -0.06129 -0.01834 -0.12265 -0.01851 -0.09357 -0.01382 -0.21304 -0.00121 0.05537 -0.10631 0.05037 -0.02641 -0.09542 -0.05836 -0.15995 0.08731 -0.12508 0.00665 0.05934 0.06554 -0.04982 -0.03876 -0.05693 0.03726 -0.07135 -0.12029 0.08922 -0.07177 0.02763 -0.02379 -0.00124 0.01143 0.01330 -0.00880 -0.00737 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 7 N 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 N 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 0.74383 1.22401 0.97487 1.00880 1.09574 0.92424 1.80084 1.78589 1.80199 0.22672 0.22793 0.22712 0.90778 0.71782 0.91668 0.85129 0.56551 0.92719 0.74385 1.22401 0.97431 1.01141 1.09038 0.91050 1.80022 1.80281 1.78509 0.22749 0.22702 0.22863 0.89170 0.92784 0.70034 0.89553 0.92319 0.52823 0.74384 1.22401 0.97430 1.01129 1.09125 0.90817 1.80025 1.79190 1.79600 0.22727 0.22797 0.22763 0.89490 0.78870 0.84034 0.88053 0.68519 0.76038 0.74384 1.22400 0.97490 1.00900 1.09868 0.91404 1.79674 1.78996 1.80180 0.22700 0.22760 0.22718 0.85662 0.76988 0.91377 0.75852 0.63075 0.92614 0.74383 1.22401 0.97488 1.00891 1.09855 0.91368 1.78263 1.80411 1.80186 0.22824 0.22630 0.22719 0.67613 0.95151 0.91448 0.48950 0.89693 0.92626 0.74384 1.22400 0.97484 1.00914 1.09950 0.90358 1.80168 1.78545 1.80135 0.22649 0.22799 0.22731 0.92014 0.71176 0.90695 0.85956 0.54389 0.92600 1.15972 0.83030 0.88848 0.73695 1.00559 1.07344 0.85661 -0.06171 0.10930 0.25511 1.17434 0.81399 0.76364 0.26826 0.90189 0.86722 0.81040 -0.21929 0.04277 0.21461 1.17427 0.81383 0.73825 0.70083 0.91867 0.84267 0.86589 -0.01812 -0.00095 0.24661 1.17438 0.81389 0.70926 1.00969 0.89249 0.91705 0.78896 0.14713 0.28976 0.11186 1.17430 0.81391 0.74948 0.53585 0.90264 0.86706 0.85208 -0.11151 -0.10644 0.22909 1.17426 0.81389 0.73984 0.64029 0.82815 0.93369 0.86856 -0.05523 -0.10720 0.23380 1.17428 0.81404 0.75442 0.57649 0.89913 0.85385 0.84671 0.20621 0.02168 0.22308 0.49502 0.16293 1.5235 -2.4110 0.5835 2.9110 -116.4851 -116.4147 -114.8281 4.4845 -1.5880 -0.6683 -0.5757 -0.5054 1.0812 4.4845 -1.5880 -0.6683 22.9617 -1.7673 -2.9732 5.0063 -8.9653 3.7092 2.7584 3.0924 1.6084 1.8147 -3532.7020 -1986.4965 -401.9915 50.9330 2.6755 37.3015 50.1036 24.2603 55.1492 -903.6297 -657.7929 -407.2248 10.8475 -3.0951 5.4468 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.78889999999996 AuxInfo=1/0/N:11,9,12,8,10,13,4,1,5,2,3,6,7/E:(10,11)/CRV:1.3,2.3,3.3,4.3,6.3,13.2/rA:14ClClClClClClN2C3C3CC3C3C3H/rB:;;;;;;s7;s1s8;s2s3s8;s4s9;s5s11;s6s7s12;s10;/rC:;;;;;;;;;;;;;; 0.000000 4.503804 0.000000 4.459385 3.067107 0.000000 3.227360 6.537264 6.512716 0.000000 5.586701 6.930578 6.935024 3.239859 0.000000 6.375089 5.476162 5.506548 5.582018 3.263077 0.000000 4.076850 3.186881 3.208729 4.587285 4.060601 2.689714 0.000000 2.810852 2.777395 2.776135 4.102309 4.592433 3.982131 1.360965 0.000000 1.807370 3.882344 3.861557 2.791755 4.108434 4.568478 2.409528 1.416085 0.000000 3.162238 1.865699 1.865140 5.351700 6.097629 5.118524 2.451385 1.507636 2.561315 0.000000 2.800883 5.003749 4.989746 1.788982 2.794980 4.099747 2.798307 2.447176 1.420986 3.849950 0.000000 4.114098 5.232876 5.235121 2.785442 1.789461 2.801862 2.418896 2.803498 2.446623 4.309732 1.414879 0.000000 4.568105 4.400142 4.417581 4.087510 2.811255 1.808218 1.329624 2.340781 2.760956 3.692922 2.422593 1.422390 0.000000 2.603868 2.411029 2.411251 5.345795 6.648028 6.075733 3.386112 2.181832 2.699247 1.094052 4.112974 4.874313 4.516315 0.000000 0.4582551 0.2834559 0.1976499 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= 168 168 170 171 171 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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= 5460 NPrTT= 25023 LenC2= 4398 LenP2D= 13286. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.01D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 166 166 167 167 168 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -3043.29368695434 -3043.23401572176 0.059671232581 -3043.29405770985 -0.060041988089 -3043.31121765771 -0.017159947860 -3043.40657659447 -0.095358936767 -3043.40871116226 -0.002134567787 -3043.40920537690 -0.000494214639 -3043.40928592247 -0.000080545571 -3043.40929171699 -0.000005794518 -3043.40951447777 -0.000222760779 -3043.40951443438 0.000000043392 -3043.40951434133 0.000000093047 -3043.40951504346 -0.000000702136 -3043.40951507402 -0.000000030554 -3043.40951507512 -0.000000001100 -3043.40951507528 -0.000000000157 -3043.40951507532 -0.000000000048 -3043.40951507533 -0.000000000005 -3043.40951508 18 3.035566658896e+03 -1.015919828981e+04 2.609558905140e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772913. IVT= 117938 IEndB= 117938 NGot= 402653184 MDV= 269845052 LenX= 269845052 LenY= 269812211 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.99383495e-01 -9.48541154e-01 2.29551795e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 17 17 17 17 17 17 7 6 6 6 6 6 6 1 -0.024602339 -0.048476593 0.005579709 -0.016032247 -0.002780227 -0.044866192 -0.015550118 0.027189924 0.032826137 0.030534952 -0.038929052 0.002533839 0.053310757 0.005721650 -0.002996222 0.014099362 0.045414377 -0.005392585 0.009808350 -0.003827804 -0.000859219 0.006623353 0.001892346 0.002669650 0.007336043 0.039052127 -0.003684115 0.012557646 -0.031048917 0.016417953 -0.019365720 0.024919302 -0.001688998 -0.038612081 0.003075582 0.001346016 -0.028020490 -0.034392532 0.004580160 0.007912532 0.012189817 -0.006466133 0.053310757 0.023321793 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -3043.43742818197 -3043.43751109335 -0.000082911380 -3043.43751135860 -0.000000265245 -3043.43751191312 -0.000000554521 -3043.43775780138 -0.000245888257 -3043.43775802711 -0.000000225731 -3043.43775748806 0.000000539043 -3043.43775829604 -0.000000807973 -3043.43775831590 -0.000000019860 -3043.43775831710 -0.000000001206 -3043.43775831718 -0.000000000078 -3043.43775831720 -0.000000000020 -3043.43775831718 0.000000000016 -3043.43775832 13 3.034462567849e+03 -1.006969581637e+04 2.565419989774e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772913. IVT= 117938 IEndB= 117938 NGot= 402653184 MDV= 269845052 LenX= 269845052 LenY= 269812211 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= 16290 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 7 N 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 N 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 0.74386 1.22397 0.97533 1.00903 1.09838 0.92920 1.80006 1.78486 1.80196 0.22713 0.22857 0.22742 0.89337 0.69709 0.91266 0.86874 0.61497 0.93993 0.74386 1.22398 0.97463 1.01150 1.09331 0.91779 1.79963 1.80120 1.78582 0.22769 0.22745 0.22892 0.88226 0.90378 0.70502 0.89878 0.91065 0.60543 0.74386 1.22398 0.97463 1.01150 1.09327 0.91790 1.80040 1.79695 1.78931 0.22762 0.22785 0.22860 0.89214 0.84904 0.74988 0.91389 0.82523 0.67628 0.74386 1.22397 0.97530 1.00919 1.10229 0.91675 1.79578 1.78906 1.80195 0.22740 0.22807 0.22741 0.84022 0.75301 0.91278 0.77735 0.66364 0.93796 0.74386 1.22397 0.97532 1.00911 1.10208 0.91746 1.78070 1.80392 1.80218 0.22890 0.22662 0.22742 0.64449 0.94537 0.91533 0.52460 0.91844 0.94260 0.74386 1.22397 0.97521 1.00946 1.10094 0.90856 1.80171 1.78378 1.80134 0.22689 0.22870 0.22762 0.91562 0.68292 0.90311 0.89247 0.57750 0.94069 1.15967 0.83036 0.88682 0.72104 1.02008 1.06794 0.86525 -0.07838 0.10863 0.25258 1.17436 0.81402 0.76686 0.27529 0.90428 0.85965 0.81217 -0.22799 0.02069 0.21226 1.17444 0.81383 0.73473 0.76574 0.89966 0.80636 0.84591 -0.03832 0.01247 0.23822 1.17456 0.81386 0.71272 1.02211 0.86911 0.91822 0.72463 0.13131 0.26632 0.10953 1.17443 0.81395 0.74594 0.58378 0.87916 0.84091 0.83446 -0.11796 -0.10093 0.22464 1.17442 0.81391 0.73639 0.69639 0.79646 0.91339 0.84892 -0.04125 -0.14882 0.22647 1.17436 0.81408 0.74818 0.62307 0.89328 0.82835 0.83031 0.20200 0.01879 0.21235 0.50407 0.15218 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl Cl Cl Cl Cl Cl N C C C C C C H 0.023470 0.058289 0.057668 0.074006 0.067637 0.055635 0.165998 0.388416 -0.253053 -0.742375 0.121617 -0.016272 -0.344788 0.343752 0.00000 5.09734495e-01 -9.82482579e-01 1.33296364e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2956 -2.4972 0.3388 2.8336 -117.5175 -117.3760 -115.7051 4.3604 -0.5165 0.0837 -0.6513 -0.5098 1.1611 4.3604 -0.5165 0.0837 23.7478 -5.6660 -16.7642 3.3942 -12.2802 -3.8230 2.1914 3.5271 -2.9933 0.3715 -3679.7490 -2053.2506 -506.6691 58.8103 39.9356 44.0672 124.5334 47.6163 137.8309 -939.1998 -701.2008 -436.3266 38.6779 9.1559 2.4238 0 -3043.4377583 5.624E-9 1.55E-4 -0.4842419,-0.3790012,0.8632432,3.2418708,-0.3839795,0.062238 C01 [X(C6H1Cl6N1)] 0.5097345 -0.9824826 0.1332964 @ -0.000045625 -0.000044915 -0.000001961 0.000035509 -0.000014311 0.000114627 -0.000111718 0.000154503 0.000204707 0.000112797 -0.000166718 0.000024704 0.000292422 0.000031518 -0.000015524 -0.000013928 -0.000003254 -0.000041659 -0.000057412 -0.000142673 0.000043013 -0.000149083 0.000266264 -0.000110053 0.000238830 -0.000025428 0.000021833 0.000218424 -0.000155787 -0.000399537 -0.000232534 0.000202184 -0.000026368 -0.000447043 -0.000047566 -0.000005635 0.000203769 -0.000028535 0.000105200 -0.000044409 -0.000025282 0.000086654 298.78889999999996 AuxInfo=1/0/N:11,9,12,8,10,13,4,1,5,2,3,6,7/E:(10,11)/CRV:1.3,2.3,3.3,4.3,6.3,13.2/rA:14ClClClClClClN2C3C3CC3C3C3H/rB:;;;;;;s7;s1s8;s2s3s8;s4s9;s5s11;s6s7s12;s10;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000198578 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C6HCl6N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 298.78889999999996 0 1 AuxInfo=1/0/N:11,9,12,8,10,13,4,1,5,2,3,6,7/E:(10,11)/CRV:1.3,2.3,3.3,4.3,6.3,13.2/rA:14ClClClClClClN2C3C3CC3C3C3H/rB:;;;;;;s7;s1s8;s2s3s8;s4s9;s5s11;s6s7s12;s10;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2192.inp" -scrdir="/scratch/" chk=000198578-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000198578 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 35 35 35 35 35 14 12 12 12 12 12 12 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 3 3 3 3 3 3 2 0 0 0 0 0 0 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 (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| 0.000450 0.000165 0.053753 0.015231 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.131485e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1426.3754739805 180 388 180 73 73 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.78889999999996 AuxInfo=1/0/N:11,9,12,8,10,13,4,1,5,2,3,6,7/E:(10,11)/CRV:1.3,2.3,3.3,4.3,6.3,13.2/rA:14ClClClClClClN2C3C3CC3C3C3H/rB:;;;;;;s7;s1s8;s2s3s8;s4s9;s5s11;s6s7s12;s10;/rC:;;;;;;;;;;;;;; 0.000000 4.503804 0.000000 4.459385 3.067107 0.000000 3.227360 6.537263 6.512716 0.000000 5.586701 6.930579 6.935025 3.239859 0.000000 6.375089 5.476162 5.506549 5.582018 3.263078 0.000000 4.076849 3.186882 3.208729 4.587284 4.060601 2.689715 0.000000 2.810853 2.777395 2.776136 4.102309 4.592433 3.982131 1.360964 0.000000 1.807370 3.882343 3.861557 2.791755 4.108434 4.568478 2.409528 1.416085 0.000000 3.162238 1.865700 1.865140 5.351700 6.097630 5.118524 2.451385 1.507636 2.561315 0.000000 2.800883 5.003749 4.989746 1.788982 2.794980 4.099748 2.798306 2.447176 1.420986 3.849950 0.000000 4.114098 5.232876 5.235121 2.785442 1.789461 2.801862 2.418895 2.803498 2.446624 4.309732 1.414879 0.000000 4.568106 4.400142 4.417581 4.087511 2.811256 1.808218 1.329624 2.340781 2.760957 3.692922 2.422594 1.422390 0.000000 2.603867 2.411029 2.411251 5.345795 6.648028 6.075733 3.386112 2.181833 2.699247 1.094052 4.112974 4.874313 4.516315 0.000000 C6HCl6N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.78889999999996 AuxInfo=1/0/N:11,9,12,8,10,13,4,1,5,2,3,6,7/E:(10,11)/CRV:1.3,2.3,3.3,4.3,6.3,13.2/rA:14ClClClClClClN2C3C3CC3C3C3H/rB:;;;;;;s7;s1s8;s2s3s8;s4s9;s5s11;s6s7s12;s10;/rC:;;;;;;;;;;;;;; 0.4582551 0.2834559 0.1976499 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= 5460 NPrTT= 25023 LenC2= 4398 LenP2D= 13286. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.01D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 166 166 167 167 169 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -3043.33320834006 -3043.20158867924 0.131619660823 -3043.33083530660 -0.129246627363 -3043.39764227843 -0.066806971826 -3043.43024636250 -0.032604084073 -3043.43714969085 -0.006903328352 -3043.43744516911 -0.000295478259 -3043.43748158796 -0.000036418851 -3043.43748497974 -0.000003391776 -3043.43774326238 -0.000258282642 -3043.43774320273 0.000000059653 -3043.43774295793 0.000000244801 -3043.43774382461 -0.000000866683 -3043.43774386716 -0.000000042554 -3043.43774386913 -0.000000001971 -3043.43774386933 -0.000000000192 -3043.43774386945 -0.000000000126 -3043.43774386941 0.000000000046 -3043.43774387 18 3.034462657927e+03 -1.006969602272e+04 2.565420146941e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773197. IVT= 118222 IEndB= 118222 NGot= 402653184 MDV= 269844768 LenX= 269844768 LenY= 269811927 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= 16290 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= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 402652860 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135659719. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 1.74D-14 2.22D-09 XBig12= 3.74D+02 1.23D+01. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.74D-14 2.22D-09 XBig12= 1.21D+02 1.98D+00. 42 vectors produced by pass 2 Test12= 1.74D-14 2.22D-09 XBig12= 9.21D-01 1.55D-01. 42 vectors produced by pass 3 Test12= 1.74D-14 2.22D-09 XBig12= 3.24D-03 8.01D-03. 42 vectors produced by pass 4 Test12= 1.74D-14 2.22D-09 XBig12= 2.41D-06 1.81D-04. 23 vectors produced by pass 5 Test12= 1.74D-14 2.22D-09 XBig12= 6.52D-10 3.82D-06. 3 vectors produced by pass 6 Test12= 1.74D-14 2.22D-09 XBig12= 1.85D-13 5.56D-08. 1 vectors produced by pass 7 Test12= 1.74D-14 2.22D-09 XBig12= 4.17D-16 3.06D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 237 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 171.702 4.961 156.264 0.029 0.136 75.226 320.187 10.002 318.010 0.077 0.423 132.999 (Enter /mnt/data/applications/G09/g09/l716.exe) PT547.200S Fri Nov 3 11:39:02 2017 -100.75906 -100.75834 -100.75371 -100.73563 -100.72213 -100.72190 -14.06438 -10.04633 -10.04264 -10.04078 -10.03427 -10.03337 -10.02096 -9.23783 -9.23710 -9.23244 -9.21443 -9.20068 -9.20043 -7.06445 -7.06340 -7.05898 -7.04980 -7.04891 -7.04856 -7.04838 -7.04444 -7.04325 -7.04073 -7.02718 -7.02694 -7.02669 -7.02536 -7.01280 -7.01255 -7.01193 -7.01168 -0.95529 -0.87607 -0.85991 -0.83198 -0.81999 -0.80361 -0.76182 -0.75318 -0.72884 -0.65532 -0.61343 -0.59183 -0.53804 -0.50129 -0.46721 -0.45490 -0.44885 -0.43944 -0.41682 -0.41639 -0.41295 -0.37991 -0.36202 -0.33360 -0.32984 -0.32781 -0.31545 -0.30843 -0.29898 -0.29084 -0.28832 -0.27858 -0.27749 -0.27649 -0.26824 -0.26190 -0.12931 -0.10956 -0.10638 -0.07608 -0.05952 -0.02893 -0.02365 -0.01351 0.04323 0.08878 0.14217 0.16012 0.16899 0.18242 0.21450 0.21722 0.24562 0.24844 0.27975 0.29576 0.30396 0.31492 0.31981 0.32543 0.33765 0.33843 0.36199 0.39562 0.39752 0.42204 0.43343 0.45150 0.46144 0.46581 0.50194 0.54173 0.57270 0.57921 0.58725 0.59651 0.61501 0.61635 0.62380 0.63248 0.65265 0.65776 0.67960 0.68663 0.70211 0.70589 0.72768 0.73293 0.73919 0.74147 0.76809 0.80988 0.81377 0.89074 0.89449 0.91076 0.93763 0.97407 0.99175 1.03519 1.05779 1.12121 1.15425 1.20668 1.23458 1.39575 5.79292 5.80099 5.82785 5.82991 5.83505 5.84674 5.85581 5.86127 5.86421 5.87439 5.87570 5.88173 5.88555 5.88858 5.88985 5.90121 5.90174 5.94971 8.56585 8.66506 8.69124 8.80619 8.88644 8.91574 22.21692 22.44937 22.48067 22.53945 22.59024 22.68167 31.47748 217.43820 217.53787 217.58401 217.71605 217.80817 217.83198 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl Cl Cl Cl Cl Cl N C C C C C C H 0.023486 0.058288 0.057674 0.074002 0.067634 0.055645 0.165988 0.388436 -0.253115 -0.742407 0.121628 -0.016193 -0.344837 0.343772 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 Cl Cl Cl N C C C C C C 0.023486 0.058288 0.057674 0.074002 0.067634 0.055645 0.165988 0.388436 -0.253115 -0.398635 0.121628 -0.016193 -0.344837 0.00000 -5.45725970e-01 9.72013675e-01 -1.37026127e-02 1.71701725e+02 4.96147502e+00 1.56263620e+02 2.93755034e-02 1.36496407e-01 7.52263736e+01 -1.8872 0.0015 0.0015 0.0028 2.0217 2.7414 19.4404 42.5502 74.9964 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 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 19.4244 42.5443 74.9954 89.2122 113.0564 164.1501 195.2874 207.0570 209.0121 220.9350 277.2334 301.0865 317.6198 335.3810 390.3906 455.0193 496.5012 567.6679 570.4623 606.0431 693.7037 699.8730 718.3032 780.7993 789.0889 924.4777 1008.0168 1206.7443 1221.7570 1227.3726 1307.7342 1327.0373 1358.8591 1483.6919 1526.5706 3163.7942 23.1175 30.0780 34.1440 23.9269 25.1809 32.8308 32.0963 34.1790 15.2829 26.3645 13.9814 22.6848 29.7446 29.5628 12.9432 11.1282 16.3138 12.3796 13.4263 12.4644 10.6406 10.7617 8.2389 11.1644 10.9333 7.6697 9.3433 1.0656 6.7543 1.9777 3.9311 6.9390 9.2145 9.7259 12.4488 1.0886 0.0051 0.0321 0.1131 0.1122 0.1896 0.5212 0.7212 0.8634 0.3934 0.7582 0.6331 1.2116 1.7680 1.9592 1.1622 1.3575 2.3694 2.3504 2.5743 2.6973 3.0169 3.1058 2.5046 4.0102 4.0110 3.8621 5.5935 0.9143 5.9402 1.7554 3.9610 7.1997 10.0247 12.6144 17.0928 6.4202 0.4165 0.0569 0.0024 0.0248 0.8258 0.4445 0.0174 0.0135 0.0173 0.7140 0.0556 0.1921 0.4841 0.9367 0.5813 26.5251 17.3251 1.1378 46.2785 46.4884 73.2583 67.4449 13.2611 16.2805 19.0111 30.6975 10.3160 10.1596 108.6369 74.7445 199.7355 46.2309 9.9048 38.6044 13.2409 1.0169 17 17 17 17 17 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