Gaussian 09 GINC-KIMIK2029 CBGUSER 000221154 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 143.54930000000002 0 1 AuxInfo=1/0/N:9,10,8,5,6,7,3,4,2,1/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,9.3/rA:21ClC3C3C3C3C3CC3CCHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s2;s5s6;s3;s4;s5;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6678.inp" -scrdir="/scratch/" chk=000221154.chk nprocshared=4 mem=7GB #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 000221154 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 3 0 0 0 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 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 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 9 10 10 10 7 3 4 7 5 9 6 10 8 11 8 12 13 14 15 16 17 18 19 20 21 1.8059 1.4125 1.4125 1.4914 1.403 1.4952 1.403 1.4952 1.3954 1.0876 1.3954 1.0876 1.1067 1.1067 1.0896 1.0981 1.0985 1.1024 1.0985 1.1024 1.0981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 2 2 5 2 2 6 3 3 8 4 4 8 1 1 1 2 2 13 5 5 6 3 3 3 16 16 17 4 4 4 19 19 20 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 4 7 7 5 9 9 6 10 10 8 11 11 8 12 12 2 13 14 13 14 14 6 15 15 16 17 18 17 18 18 19 20 21 20 21 21 119.4698 120.2629 120.2628 119.8254 121.0281 119.1445 119.8254 121.0281 119.1444 120.2865 119.9334 119.7788 120.2865 119.9333 119.779 109.1229 106.7919 106.7918 113.1228 113.1227 107.5156 120.2465 119.8759 119.876 112.6239 111.6522 111.0328 106.9161 106.6483 107.6727 111.6521 111.0327 112.6239 107.6727 106.9162 106.6484 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 7 7 3 3 7 7 3 3 3 4 4 4 2 2 9 9 2 2 2 5 5 5 2 2 10 10 2 2 2 6 6 6 3 3 11 11 4 4 12 12 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 3 3 3 3 4 4 4 4 7 7 7 7 7 7 5 5 5 5 9 9 9 9 9 9 6 6 6 6 10 10 10 10 10 10 8 8 8 8 8 8 8 8 5 9 5 9 6 10 6 10 1 13 14 1 13 14 8 11 8 11 16 17 18 16 17 18 8 12 8 12 19 20 21 19 20 21 6 15 6 15 5 15 5 15 -2.7319 176.7482 178.042 -2.4779 2.7319 -176.7483 -178.042 2.4778 89.6097 -29.1106 -151.6702 -89.6103 151.6695 29.1099 1.0602 -179.3497 -178.4297 1.1604 -171.5576 68.1375 -52.0339 7.926 -112.3789 127.4498 -1.0603 179.3496 178.4297 -1.1604 -68.1375 52.0338 171.5575 112.3788 -127.4499 -7.9261 0.635 -179.8316 -178.9558 0.5777 -0.635 179.8316 178.9558 -0.5777 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 109 126 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 21 21 21 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= 3741 NPrTT= 18387 LenC2= 3600 LenP2D= 12614. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 5.97D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00828 0.00829 0.00879 0.01481 0.01540 0.01553 0.01968 0.02033 0.02095 0.02103 0.02128 0.02156 0.04616 0.07154 0.07159 0.07237 0.07273 0.07300 0.14113 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16059 0.16580 0.18826 0.22098 0.22560 0.23452 0.24999 0.25000 0.25046 0.25117 0.32884 0.32916 0.32951 0.32960 0.33416 0.33439 0.33697 0.33844 0.33898 0.33926 0.34041 0.34879 0.35090 0.35216 0.41151 0.41252 0.43998 0.45221 0.46211 0.46236 RFO step: Lambda=-9.19490163D-06. 1 2 3 0.00155353 0.00000304 0.00000000 0.00001519 0.00001500 0.00001500 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 3.65729 2.70316 2.70316 2.83040 2.67543 2.87447 2.67542 2.87447 2.66750 2.07217 2.66750 2.07217 2.07304 2.07304 2.07090 2.08434 2.09353 2.08893 2.09353 2.08893 2.08434 2.10368 2.08975 2.08975 2.07545 2.11963 2.08806 2.07545 2.11964 2.08806 2.10917 2.08099 2.09301 2.10917 2.08099 2.09301 1.95373 1.79602 1.79602 1.98304 1.98304 1.93422 2.09318 2.09497 2.09497 1.92903 1.95215 1.94653 1.87384 1.88656 1.87255 1.95216 1.94653 1.92903 1.87255 1.87384 1.88656 -0.02327 3.10848 3.11940 -0.03203 0.02328 -3.10848 -3.11940 0.03203 1.57027 -0.45493 -2.68772 -1.57025 2.68774 0.45495 0.00701 -3.14088 -3.12492 0.01037 -3.00725 1.18910 -0.90805 0.12444 -1.96240 2.22363 -0.00702 3.14088 3.12492 -0.01037 -1.18907 0.90808 3.00727 1.96243 -2.22361 -0.12442 0.00905 3.13751 -3.12620 0.00227 -0.00904 -3.13751 3.12620 -0.00227 0.00101 -0.00001 -0.00001 -0.00060 -0.00018 -0.00044 -0.00018 -0.00044 -0.00010 -0.00022 -0.00010 -0.00022 0.00019 0.00019 -0.00003 -0.00010 -0.00014 0.00006 -0.00014 0.00006 -0.00010 -0.00031 0.00016 0.00016 0.00022 -0.00024 0.00002 0.00022 -0.00024 0.00002 -0.00010 0.00012 -0.00002 -0.00010 0.00012 -0.00002 -0.00054 0.00009 0.00009 0.00040 0.00040 -0.00050 0.00007 -0.00003 -0.00003 0.00036 0.00017 -0.00006 -0.00021 -0.00026 -0.00004 0.00017 -0.00006 0.00036 -0.00004 -0.00021 -0.00026 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00002 0.00007 -0.00002 -0.00006 0.00007 -0.00002 -0.00006 -0.00001 -0.00002 -0.00001 -0.00002 0.00002 0.00006 -0.00007 0.00002 0.00006 -0.00007 0.00000 0.00005 -0.00001 0.00004 0.00000 -0.00005 0.00001 -0.00004 0.00664 -0.00005 -0.00005 -0.00185 -0.00027 -0.00002 -0.00027 -0.00002 -0.00024 -0.00006 -0.00024 -0.00006 -0.00039 -0.00039 -0.00012 -0.00017 -0.00014 -0.00020 -0.00014 -0.00020 -0.00017 0.00005 -0.00002 -0.00002 -0.00009 0.00011 -0.00003 -0.00009 0.00011 -0.00003 0.00003 0.00007 -0.00009 0.00003 0.00007 -0.00009 -0.00139 -0.00307 -0.00307 0.00195 0.00195 0.00278 0.00006 -0.00003 -0.00003 -0.00023 -0.00047 -0.00035 0.00023 0.00055 0.00035 -0.00047 -0.00035 -0.00023 0.00035 0.00023 0.00055 -0.00036 -0.00082 -0.00038 -0.00084 0.00036 0.00082 0.00038 0.00084 0.00001 0.00359 -0.00356 -0.00001 0.00356 -0.00358 0.00004 0.00004 0.00049 0.00049 -0.00023 -0.00005 0.00007 -0.00069 -0.00051 -0.00039 -0.00004 -0.00004 -0.00049 -0.00049 0.00005 -0.00007 0.00023 0.00052 0.00040 0.00070 0.00028 -0.00017 0.00028 -0.00017 -0.00028 0.00017 -0.00028 0.00017 0.00258 0.00010 0.00010 -0.00113 -0.00022 -0.00124 -0.00022 -0.00124 0.00003 -0.00049 0.00003 -0.00049 0.00076 0.00076 0.00003 -0.00012 -0.00025 0.00033 -0.00025 0.00033 -0.00012 -0.00116 0.00058 0.00058 0.00091 -0.00111 0.00020 0.00091 -0.00111 0.00020 -0.00046 0.00056 -0.00009 -0.00046 0.00056 -0.00009 -0.00170 0.00096 0.00096 0.00176 0.00176 -0.00397 0.00026 -0.00012 -0.00012 0.00198 0.00164 -0.00043 -0.00089 -0.00226 -0.00026 0.00164 -0.00043 0.00198 -0.00026 -0.00089 -0.00225 -0.00026 0.00013 -0.00010 0.00029 0.00026 -0.00013 0.00010 -0.00030 -0.00008 -0.00131 0.00114 0.00008 -0.00115 0.00130 0.00037 0.00069 -0.00001 0.00031 0.00019 -0.00110 -0.00160 0.00060 -0.00070 -0.00120 -0.00037 -0.00069 0.00001 -0.00031 0.00111 0.00161 -0.00019 0.00070 0.00120 -0.00059 -0.00046 0.00207 -0.00078 0.00175 0.00046 -0.00207 0.00078 -0.00175 0.00922 0.00005 0.00005 -0.00297 -0.00049 -0.00126 -0.00049 -0.00126 -0.00021 -0.00055 -0.00021 -0.00055 0.00036 0.00036 -0.00009 -0.00029 -0.00039 0.00013 -0.00039 0.00013 -0.00029 -0.00111 0.00056 0.00056 0.00082 -0.00100 0.00017 0.00082 -0.00100 0.00017 -0.00044 0.00062 -0.00018 -0.00044 0.00062 -0.00018 -0.00308 -0.00211 -0.00211 0.00365 0.00365 -0.00129 0.00033 -0.00015 -0.00015 0.00175 0.00117 -0.00078 -0.00066 -0.00171 0.00009 0.00117 -0.00078 0.00175 0.00009 -0.00066 -0.00171 -0.00062 -0.00069 -0.00048 -0.00055 0.00062 0.00069 0.00048 0.00055 -0.00007 0.00231 -0.00246 0.00007 0.00245 -0.00232 0.00041 0.00073 0.00048 0.00080 -0.00003 -0.00115 -0.00153 -0.00010 -0.00121 -0.00160 -0.00041 -0.00073 -0.00048 -0.00080 0.00116 0.00154 0.00004 0.00122 0.00160 0.00010 -0.00018 0.00190 -0.00050 0.00158 0.00018 -0.00190 0.00050 -0.00158 3.66651 2.70322 2.70322 2.82743 2.67493 2.87321 2.67493 2.87321 2.66729 2.07162 2.66729 2.07162 2.07340 2.07340 2.07081 2.08405 2.09314 2.08906 2.09314 2.08906 2.08405 2.10257 2.09031 2.09031 2.07627 2.11863 2.08823 2.07627 2.11864 2.08823 2.10873 2.08161 2.09283 2.10873 2.08161 2.09283 1.95065 1.79391 1.79391 1.98670 1.98669 1.93293 2.09351 2.09481 2.09481 1.93078 1.95333 1.94574 1.87318 1.88485 1.87264 1.95333 1.94574 1.93078 1.87264 1.87318 1.88485 -0.02390 3.10779 3.11892 -0.03258 0.02390 -3.10779 -3.11892 0.03258 1.57020 -0.45262 -2.69018 -1.57018 2.69019 0.45263 0.00743 -3.14015 -3.12444 0.01117 -3.00728 1.18795 -0.90959 0.12434 -1.96362 2.22204 -0.00743 3.14015 3.12443 -0.01117 -1.18792 0.90961 3.00731 1.96365 -2.22201 -0.12432 0.00887 3.13941 -3.12670 0.00385 -0.00886 -3.13941 3.12670 -0.00384 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001007 0.000200 0.006595 0.001554 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.160871e-05 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 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 9 10 10 10 7 3 4 7 5 9 6 10 8 11 8 12 13 14 15 16 17 18 19 20 21 1.9354 1.4305 1.4305 1.4978 1.4158 1.5211 1.4158 1.5211 1.4116 1.0965 1.4116 1.0965 1.097 1.097 1.0959 1.103 1.1078 1.1054 1.1078 1.1054 1.103 -DE/DX = 0.001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 3 3 4 2 2 5 2 2 6 3 3 8 4 4 8 1 1 1 2 2 13 5 5 6 3 3 3 16 16 17 4 4 4 19 19 20 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 4 7 7 5 9 9 6 10 10 8 11 11 8 12 12 2 13 14 13 14 14 6 15 15 16 17 18 17 18 18 19 20 21 20 21 21 120.5321 119.7339 119.7339 118.9145 121.446 119.637 118.9145 121.4462 119.6369 120.8466 119.2317 119.9207 120.8466 119.2318 119.9206 111.9405 102.9041 102.9042 113.6198 113.6197 110.8228 119.9302 120.0328 120.0328 110.5255 111.8502 111.5278 107.363 108.092 107.289 111.8503 111.5278 110.5255 107.289 107.3631 108.0919 -DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0003 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 4 4 7 7 3 3 7 7 3 3 3 4 4 4 2 2 9 9 2 2 2 5 5 5 2 2 10 10 2 2 2 6 6 6 3 3 11 11 4 4 12 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 3 3 3 3 4 4 4 4 7 7 7 7 7 7 5 5 5 5 9 9 9 9 9 9 6 6 6 6 10 10 10 10 10 10 8 8 8 8 8 8 8 5 9 5 9 6 10 6 10 1 13 14 1 13 14 8 11 8 11 16 17 18 16 17 18 8 12 8 12 19 20 21 19 20 21 6 15 6 15 5 15 5 -1.3335 178.1029 178.7286 -1.835 1.3337 -178.1026 -178.7284 1.8353 89.9697 -26.0655 -153.9949 -89.9687 153.996 26.0666 0.4018 -179.9593 -179.045 0.5939 -172.3025 68.1302 -52.0277 7.1299 -112.4374 127.4047 -0.4022 179.9591 179.0444 -0.5942 -68.129 52.0289 172.3037 112.4388 -127.4033 -7.1286 0.5183 179.7662 -179.1181 0.1299 -0.5181 -179.766 179.1181 -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 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5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 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|21 H 1S|2S 0.74382 1.22405 0.97393 1.01177 1.07990 0.92715 1.79755 1.80285 1.78806 0.22815 0.22761 0.22861 0.85260 0.92139 0.73575 0.87270 0.96653 0.64879 1.17431 0.81384 0.74877 0.40203 0.87807 0.92516 0.81413 -0.13870 -0.07046 0.20059 1.17438 0.81391 0.75979 0.36442 0.92091 0.90941 0.76160 -0.11965 -0.15795 0.18958 1.17438 0.81391 0.75979 0.36442 0.92091 0.90941 0.76160 -0.11962 -0.15798 0.18958 1.17435 0.81404 0.75265 0.53190 0.91577 0.93682 0.78118 0.10292 0.19681 0.24635 1.17435 0.81404 0.75265 0.53190 0.91576 0.93683 0.78118 0.10289 0.19683 0.24635 1.17430 0.81405 0.71689 0.94334 0.87121 0.98471 0.79510 0.11691 0.33542 0.12815 1.17439 0.81410 0.75754 0.50548 0.93750 0.92553 0.75734 0.15504 -0.04660 0.23607 1.17415 0.81428 0.72233 0.73207 0.93348 0.89255 0.92675 0.24247 0.17669 0.23057 1.17415 0.81428 0.72233 0.73207 0.93347 0.89256 0.92675 0.24245 0.17671 0.23057 0.52059 0.23931 0.52058 0.23931 0.51007 0.20378 0.51007 0.20378 0.51953 0.25078 0.51389 0.24963 0.51187 0.25854 0.50821 0.24673 0.51187 0.25854 0.50821 0.24673 0.51389 0.24963 -1.0222 -0.0002 -1.5224 1.8337 -68.4656 -60.1753 -69.2824 -0.0012 -5.4652 -0.0008 -2.4912 5.7991 -3.3080 -0.0012 -5.4652 -0.0008 -94.6141 -0.0097 -14.0827 -25.3740 -0.0058 -8.2031 -13.9258 -0.0016 -4.1272 -0.0004 -1314.4758 -867.0645 -182.5909 -0.0360 -68.7869 -0.0271 -0.0061 -34.1646 -0.0022 -353.0655 -247.2904 -182.6145 -0.0032 -19.8823 -0.0090 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.54930000000002 AuxInfo=1/0/N:9,10,8,5,6,7,3,4,2,1/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,9.3/rA:21ClC3C3C3C3C3CC3CCHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s2;s5s6;s3;s4;s5;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.855723 0.000000 3.653809 1.430452 0.000000 3.653798 1.430452 2.484232 0.000000 4.868131 2.451325 1.415774 2.841840 0.000000 4.868123 2.451324 2.841839 1.415774 2.444070 0.000000 1.935355 1.497784 2.532746 2.532746 3.823274 3.823273 0.000000 5.377089 2.831479 2.458939 2.458940 1.411581 1.411582 4.329133 0.000000 3.811584 2.574925 1.521106 3.886501 2.539302 4.362612 2.967160 3.844860 0.000000 3.811561 2.574927 3.886502 1.521106 4.362613 2.539300 2.967163 3.844859 5.148927 0.000000 5.656376 3.444521 2.173267 3.938346 1.096544 3.437366 4.702982 2.176952 2.728038 5.459008 0.000000 5.656365 3.444521 3.938345 2.173267 3.437366 1.096544 4.702982 2.176952 5.459008 2.728036 4.342378 0.000000 2.428431 2.182528 2.704735 3.435501 4.095657 4.603144 1.097005 4.869245 2.586797 3.998959 4.800319 5.557551 0.000000 2.428433 2.182526 3.435497 2.704736 4.603142 4.095656 1.097005 4.869243 3.998949 2.586809 5.557547 4.800321 1.806217 0.000000 6.422563 3.927354 3.449415 3.449416 2.177603 2.177603 5.424997 1.095876 4.716160 4.716158 2.507021 2.507020 5.945306 5.945304 0.000000 4.763892 3.478365 2.169533 4.649970 2.619177 4.847883 4.051201 4.027407 1.102986 6.022962 2.343976 5.921305 3.680335 5.083655 4.703050 0.000000 4.190556 2.965209 2.189854 4.305944 3.236197 4.898615 3.047432 4.475866 1.107849 5.451355 3.423086 5.978683 2.347046 3.937347 5.356186 1.781355 0.000000 3.135168 2.854362 2.183969 4.212386 3.318022 4.875858 2.853652 4.526951 1.105412 5.302206 3.568233 5.950745 2.461508 3.936043 5.438256 1.787674 1.782460 0.000000 4.190512 2.965205 4.305943 2.189854 4.898622 3.236205 3.047419 4.475876 5.451348 1.107849 5.978690 3.423098 3.937346 2.347030 5.356198 6.391328 5.533174 5.663510 0.000000 3.135152 2.854373 4.212392 2.183970 4.875857 3.318013 2.853675 4.526944 5.302215 1.105412 5.950743 3.568221 3.936069 2.461554 5.438246 6.225583 5.663535 5.222739 1.782460 0.000000 4.763879 3.478367 4.649970 2.169532 4.847881 2.619172 4.051206 4.027403 6.022962 1.102986 5.921303 2.343970 5.083664 3.680346 4.703044 6.809087 6.391330 6.225580 1.781355 1.787674 0.000000 1.5023494 0.9235955 0.6301214 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= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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= 3741 NPrTT= 18387 LenC2= 3592 LenP2D= 12523. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 6.39D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -808.848669787849 -808.917915938552 -0.069246150703 -809.045901852157 -0.127985913605 -809.045793575202 0.000108276955 -809.048344380446 -0.002550805244 -809.049499827201 -0.001155446754 -809.049511132848 -0.000011305647 -809.049512465445 -0.000001332597 -809.049436004709 0.000076460736 -809.049436307516 -0.000000302807 -809.049436278970 0.000000028547 -809.049436337087 -0.000000058117 -809.049436337710 -0.000000000622 -809.049436337782 -0.000000000073 -809.049436337809 -0.000000000026 -809.049436337802 0.000000000006 -809.049436338 16 8.063618883389e+02 -3.074890149127e+03 8.736906184887e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 939524096 MDV= 903196375 LenX= 903196375 LenY= 903179034 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.02151287e-01 -6.40646114e-05 -5.98943037e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.026534701 0.000004228 0.031110234 -0.004720852 0.000000320 -0.005553793 -0.001951774 0.005960177 -0.000580409 -0.001951450 -0.005961628 -0.000580116 -0.001694381 0.003308680 0.001278704 -0.001691883 -0.003310360 0.001278236 -0.008319506 -0.000001483 -0.032436489 -0.013052335 -0.000000916 0.001681973 0.007334689 0.009610775 0.001659485 0.007337592 -0.009608089 0.001659339 -0.001725506 0.005282910 0.000629936 -0.001724205 -0.005283084 0.000630043 -0.002228529 -0.002751752 0.003453232 -0.002229617 0.002751433 0.003453136 -0.004457309 -0.000000631 0.000939111 -0.003994097 0.000952174 0.000590330 0.003097031 0.002000012 -0.005020682 0.003166695 0.000549696 0.000118768 0.003097683 -0.001999394 -0.005020521 0.003167231 -0.000549139 0.000118986 -0.003994178 -0.000953929 0.000590496 0.032436489 0.007655938 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -809.057096285223 -809.057404688279 -0.000308403056 -809.057389990823 0.000014697456 -809.057413983287 -0.000023992464 -809.057414214298 -0.000000231012 -809.057396279040 0.000017935258 -809.057396533878 -0.000000254837 -809.057396456425 0.000000077453 -809.057396567844 -0.000000111419 -809.057396569871 -0.000000002027 -809.057396570007 -0.000000000136 -809.057396570003 0.000000000005 -809.057396570014 -0.000000000011 -809.057396570 13 8.058371055999e+02 -3.050324456931e+03 8.617459802438e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 939524096 MDV= 903196375 LenX= 903196375 LenY= 903179034 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= 8515 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 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 -100.675061 -9.953154 -9.922164 -9.922155 -9.918626 -9.910127 -9.904709 -9.904695 -9.895493 -9.895489 -9.153535 -6.979091 -6.965820 -6.965778 -0.793006 -0.749401 -0.714039 -0.694435 -0.643783 -0.617160 -0.600073 -0.523271 -0.522181 -0.450198 -0.442978 -0.401651 -0.388841 -0.375316 -0.371249 -0.369819 -0.361420 -0.360339 -0.351201 -0.331494 -0.306307 -0.302252 -0.300456 -0.245552 -0.243656 -0.220109 -0.217737 -0.070201 -0.034970 0.001149 0.075782 0.095203 0.099050 0.103153 0.125930 0.127137 0.140741 0.141902 0.150277 0.156103 0.161382 0.163062 0.177529 0.188809 0.189709 0.234325 0.240169 0.250183 0.250774 0.277848 0.280856 0.301734 0.301995 0.309503 0.320266 0.356404 0.360829 0.367219 0.374246 0.382501 0.390797 0.398635 0.410171 0.427746 0.430322 0.435003 0.450154 0.453067 0.474339 0.481190 0.556341 0.559411 0.585460 0.625169 0.632103 0.641713 0.704880 0.711635 0.712059 0.739068 0.748979 0.797861 0.846973 0.912370 0.914231 0.955973 0.974976 1.011847 1.049072 1.054466 1.084527 1.089237 1.114203 1.140550 1.153601 1.168105 1.181609 1.216210 1.250178 1.311747 1.362793 1.447684 5.918676 5.922807 5.939877 8.700719 22.294793 22.538780 22.583752 22.602122 22.619866 22.640225 22.679413 22.693978 22.800631 217.576506 137.017147 15.956898 15.954833 15.956881 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5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 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|21 H 1S|2S 0.74383 1.22403 0.97416 1.01216 1.07863 0.93593 1.79579 1.80258 1.78882 0.22873 0.22806 0.22915 0.82471 0.91319 0.73776 0.87936 0.99019 0.71740 1.17435 0.81387 0.74841 0.44173 0.87204 0.91567 0.81000 -0.15380 -0.09997 0.20647 1.17444 0.81393 0.75908 0.39549 0.91218 0.89982 0.75226 -0.10311 -0.15649 0.19297 1.17444 0.81393 0.75908 0.39548 0.91218 0.89982 0.75226 -0.10308 -0.15651 0.19297 1.17439 0.81407 0.75250 0.54615 0.90834 0.93032 0.77608 0.09229 0.18785 0.24867 1.17439 0.81407 0.75250 0.54615 0.90834 0.93033 0.77608 0.09226 0.18788 0.24867 1.17443 0.81401 0.72267 0.94367 0.85439 0.98685 0.75215 0.12356 0.29730 0.15750 1.17443 0.81413 0.75780 0.51766 0.93226 0.91598 0.75202 0.15014 -0.03312 0.23705 1.17418 0.81430 0.72147 0.73996 0.93042 0.88031 0.92346 0.24181 0.17578 0.22908 1.17418 0.81430 0.72147 0.73996 0.93040 0.88032 0.92346 0.24178 0.17580 0.22908 0.51645 0.24981 0.51645 0.24981 0.51316 0.20472 0.51316 0.20472 0.51597 0.25616 0.51176 0.25579 0.50791 0.26403 0.50648 0.24276 0.50791 0.26404 0.50648 0.24276 0.51176 0.25579 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl C C C C C C C C C H H H H H H H H H H H -0.104477 0.271220 0.359436 0.359439 -0.430668 -0.430669 -0.826528 -0.218338 -0.830760 -0.830758 0.233736 0.233736 0.282124 0.282122 0.227873 0.232446 0.228056 0.250755 0.228055 0.250755 0.232446 0.00000 -6.47720997e-01 -8.70986341e-05 -6.88035558e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6463 -0.0002 -1.7488 2.4018 -69.8812 -59.5519 -69.8444 -0.0014 -6.2946 -0.0009 -3.4554 6.8740 -3.4186 -0.0014 -6.2946 -0.0009 -106.5508 -0.0095 -16.9460 -26.7162 -0.0067 -10.3167 -16.2672 -0.0017 -5.4512 -0.0006 -1408.0459 -889.6883 -194.6416 -0.0398 -86.8484 -0.0281 -0.0068 -46.4786 -0.0028 -368.1232 -263.8437 -188.9985 -0.0040 -24.6496 -0.0099 0 -809.0573966 4.055E-9 3.706E-4 -2.5690018,5.1106146,-2.5416128,-0.0010543,-4.6799078,-0.0007004 C01 [X(C9H11Cl1)] -0.647721 -0.0000871 -0.6880356 @ 0.000432435 0.000000101 0.000928270 0.001220117 0.000000050 -0.000021643 -0.000222879 0.000034088 0.000130474 -0.000222813 -0.000034127 0.000130507 0.000010115 0.000320693 0.000001837 0.000010118 -0.000320598 0.000001926 -0.001711730 -0.000000233 -0.000501457 0.000222596 -0.000000023 0.000103150 -0.000486530 -0.000707950 -0.000326946 -0.000486791 0.000707765 -0.000326984 0.000049280 -0.000219426 -0.000018629 0.000049272 0.000219402 -0.000018644 0.000312039 -0.000061343 -0.000295716 0.000312027 0.000061382 -0.000295735 0.000008126 -0.000000008 -0.000097635 0.000304951 0.000109537 0.000003657 -0.000025927 0.000122390 0.000166753 -0.000026857 0.000104021 0.000133248 -0.000025780 -0.000122334 0.000166744 -0.000026766 -0.000103949 0.000133233 0.000304995 -0.000109438 0.000003592 143.54930000000002 AuxInfo=1/0/N:9,10,8,5,6,7,3,4,2,1/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,9.3/rA:21ClC3C3C3C3C3CC3CCHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s2;s5s6;s3;s4;s5;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000221154 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H11Cl)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 143.54930000000002 0 1 AuxInfo=1/0/N:9,10,8,5,6,7,3,4,2,1/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,9.3/rA:21ClC3C3C3C3C3CC3CCHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s2;s5s6;s3;s4;s5;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27551.inp" -scrdir="/scratch/" chk=000221154-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 000221154 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 3 0 0 0 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 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| 0.001633 0.000356 0.010323 0.004202 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.749349e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 573.6839882126 130 296 130 41 41 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 21 21 21 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 0 143.54930000000002 AuxInfo=1/0/N:9,10,8,5,6,7,3,4,2,1/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,9.3/rA:21ClC3C3C3C3C3CC3CCHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s2;s5s6;s3;s4;s5;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.855723 0.000000 3.653809 1.430453 0.000000 3.653797 1.430452 2.484232 0.000000 4.868131 2.451325 1.415774 2.841840 0.000000 4.868123 2.451323 2.841839 1.415773 2.444070 0.000000 1.935355 1.497784 2.532746 2.532746 3.823273 3.823273 0.000000 5.377089 2.831479 2.458939 2.458940 1.411581 1.411582 4.329133 0.000000 3.811584 2.574926 1.521107 3.886502 2.539302 4.362612 2.967160 3.844860 0.000000 3.811561 2.574927 3.886502 1.521106 4.362613 2.539300 2.967163 3.844860 5.148927 0.000000 5.656376 3.444522 2.173267 3.938346 1.096545 3.437367 4.702982 2.176953 2.728038 5.459009 0.000000 5.656365 3.444521 3.938345 2.173267 3.437366 1.096545 4.702982 2.176952 5.459008 2.728037 4.342378 0.000000 2.428432 2.182528 2.704735 3.435502 4.095657 4.603144 1.097006 4.869245 2.586797 3.998959 4.800319 5.557551 0.000000 2.428432 2.182526 3.435497 2.704737 4.603141 4.095656 1.097004 4.869244 3.998948 2.586809 5.557547 4.800321 1.806217 0.000000 6.422563 3.927354 3.449415 3.449416 2.177603 2.177603 5.424996 1.095875 4.716160 4.716159 2.507021 2.507020 5.945306 5.945304 0.000000 4.763893 3.478366 2.169533 4.649971 2.619177 4.847883 4.051202 4.027407 1.102987 6.022962 2.343976 5.921305 3.680335 5.083655 4.703050 0.000000 4.190556 2.965210 2.189854 4.305945 3.236197 4.898615 3.047433 4.475867 1.107848 5.451356 3.423087 5.978683 2.347045 3.937347 5.356186 1.781354 0.000000 3.135167 2.854362 2.183969 4.212386 3.318022 4.875857 2.853651 4.526951 1.105412 5.302206 3.568233 5.950745 2.461508 3.936042 5.438256 1.787675 1.782459 0.000000 4.190511 2.965204 4.305943 2.189854 4.898621 3.236205 3.047418 4.475876 5.451348 1.107848 5.978690 3.423098 3.937346 2.347031 5.356198 6.391328 5.533174 5.663509 0.000000 3.135151 2.854372 4.212392 2.183970 4.875856 3.318013 2.853674 4.526944 5.302216 1.105412 5.950743 3.568221 3.936069 2.461554 5.438246 6.225583 5.663536 5.222739 1.782459 0.000000 4.763878 3.478366 4.649970 2.169531 4.847881 2.619172 4.051205 4.027404 6.022962 1.102986 5.921303 2.343971 5.083664 3.680346 4.703045 6.809087 6.391330 6.225580 1.781354 1.787673 0.000000 C9H11Cl 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 0 143.54930000000002 AuxInfo=1/0/N:9,10,8,5,6,7,3,4,2,1/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,9.3/rA:21ClC3C3C3C3C3CC3CCHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s2;s5s6;s3;s4;s5;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 1.5023494 0.9235956 0.6301214 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= 3741 NPrTT= 18387 LenC2= 3592 LenP2D= 12523. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 6.39D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -808.870723224830 -808.930412953693 -0.059689728863 -809.051109673797 -0.120696720104 -809.051807942818 -0.000698269021 -809.056990091907 -0.005182149089 -809.057266839291 -0.000276747384 -809.057289299498 -0.000022460207 -809.057292528404 -0.000003228906 -809.057391848587 -0.000099320183 -809.057392125838 -0.000000277252 -809.057392093450 0.000000032388 -809.057392171066 -0.000000077616 -809.057392171877 -0.000000000811 -809.057392171957 -0.000000000080 -809.057392171983 -0.000000000026 -809.057392171981 0.000000000002 -809.057392172 16 8.058372146981e+02 -3.050324787882e+03 8.617461927993e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37451918. IVT= 71068 IEndB= 71068 NGot= 402653184 MDV= 366325247 LenX= 366325247 LenY= 366307906 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= 8515 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 402652840 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37387139. 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 5.53D-15 1.52D-09 XBig12= 2.69D+02 1.17D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 5.53D-15 1.52D-09 XBig12= 4.82D+01 1.79D+00. 63 vectors produced by pass 2 Test12= 5.53D-15 1.52D-09 XBig12= 1.87D-01 5.89D-02. 63 vectors produced by pass 3 Test12= 5.53D-15 1.52D-09 XBig12= 3.88D-05 8.66D-04. 39 vectors produced by pass 4 Test12= 5.53D-15 1.52D-09 XBig12= 6.32D-09 1.25D-05. 5 vectors produced by pass 5 Test12= 5.53D-15 1.52D-09 XBig12= 5.90D-13 9.67D-08. 1 vectors produced by pass 6 Test12= 5.53D-15 1.52D-09 XBig12= 3.89D-16 2.60D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 297 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 131.342 0.000 116.458 -5.917 0.000 66.663 249.551 0.000 209.849 -13.809 0.000 114.906 (Enter /mnt/data/applications/G09/g09/l716.exe) PT629.600S 2017-11-30T15:59:27.000+01:00 -100.67506 -9.95316 -9.92215 -9.92214 -9.91862 -9.91013 -9.90470 -9.90468 -9.89549 -9.89549 -9.15354 -6.97909 -6.96582 -6.96578 -0.79300 -0.74940 -0.71403 -0.69443 -0.64378 -0.61716 -0.60007 -0.52327 -0.52218 -0.45020 -0.44298 -0.40165 -0.38884 -0.37531 -0.37125 -0.36982 -0.36141 -0.36034 -0.35120 -0.33149 -0.30630 -0.30225 -0.30045 -0.24556 -0.24366 -0.22011 -0.21773 -0.07020 -0.03497 0.00116 0.07578 0.09521 0.09905 0.10315 0.12593 0.12714 0.14075 0.14191 0.15028 0.15610 0.16139 0.16306 0.17753 0.18882 0.18972 0.23432 0.24018 0.25022 0.25078 0.27785 0.28086 0.30178 0.30200 0.30954 0.32027 0.35643 0.36083 0.36723 0.37424 0.38251 0.39079 0.39864 0.41019 0.42777 0.43031 0.43502 0.45018 0.45307 0.47430 0.48123 0.55633 0.55942 0.58548 0.62517 0.63209 0.64173 0.70484 0.71163 0.71204 0.73906 0.74893 0.79792 0.84697 0.91237 0.91424 0.95597 0.97499 1.01188 1.04906 1.05447 1.08455 1.08926 1.11421 1.14053 1.15360 1.16810 1.18163 1.21625 1.25018 1.31175 1.36277 1.44768 5.91869 5.92283 5.93985 8.70072 22.29480 22.53878 22.58376 22.60211 22.61987 22.64023 22.67942 22.69398 22.80064 217.57650 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 Cl C C C C C C C C C H H H H H H H H H H H -0.104465 0.271040 0.359680 0.359683 -0.430810 -0.430811 -0.826523 -0.218411 -0.830791 -0.830789 0.233779 0.233779 0.282146 0.282144 0.227880 0.232436 0.228047 0.250751 0.228046 0.250752 0.232436 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl C C C C C C C C C -0.104465 0.271040 0.359680 0.359683 -0.197031 -0.197032 -0.262232 0.009469 -0.119557 -0.119555 0.00000 7.04193341e-01 3.07853022e-06 6.30186211e-01 1.31341552e+02 6.42730027e-05 1.16457577e+02 -5.91686776e+00 5.63706271e-05 6.66631431e+01 -11.0502 -6.7822 -0.0022 -0.0017 0.0007 7.0991 56.9583 86.4485 154.7760 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 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