Gaussian 09 GINC-KIMIK2063 CBGUSER 000086382 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 230.41009999999994 0 1 AuxInfo=1/0/N:8,10,9,11,12,3,1,2,4,6,5,7/E:(7,8)/CRV:1.3,2.3,4.3,5.3,10.1,12.1/rA:15ClClClOOO1O1C3CC3C3C3HHH/rB:;;;;;;;s1s2s8;s3s8;s4s6s8;s5s7s10;s9;s4;s5;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15160.inp" -scrdir="/scratch/" chk=000086382.chk nprocshared=4 mem=3GB #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 000086382 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 35 35 16 16 16 16 12 12 12 12 12 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 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 (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 4 5 5 6 7 8 8 8 9 10 9 9 10 11 14 12 15 11 12 9 10 11 13 12 1.7837 1.7818 1.7359 1.3541 0.981 1.3541 0.981 1.22 1.2209 1.51 1.3496 1.4879 1.0854 1.4857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 9 9 10 1 1 1 2 2 8 3 3 8 4 4 6 5 5 7 4 5 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 14 15 10 11 11 2 8 13 8 13 13 8 12 12 6 8 8 7 10 10 111.9736 111.982 125.496 115.9347 118.5677 110.1878 111.5825 103.9893 110.9396 105.4886 114.2809 122.1888 114.945 122.8242 125.1264 109.9044 124.9205 124.0845 110.6027 125.3097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 15 15 10 10 10 11 11 11 9 9 11 11 9 9 10 10 3 3 8 8 4 4 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 12 12 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 6 8 7 10 1 2 13 1 2 13 3 12 3 12 4 6 4 6 5 7 5 7 1.1396 178.7002 0.294 179.6786 -118.1388 118.5814 -0.5162 61.3755 -61.9043 178.998 177.0255 -0.4952 -2.4771 -179.9978 92.8774 -89.5558 -87.5729 89.9939 -27.0569 152.3185 150.629 -29.9955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 66 100 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 15 15 15 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= 4095 NPrTT= 19959 LenC2= 3614 LenP2D= 11663. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.66D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00268 0.00692 0.00918 0.01452 0.02177 0.02283 0.02301 0.02863 0.05331 0.05697 0.07602 0.09422 0.14527 0.15721 0.16324 0.18184 0.22975 0.23556 0.24420 0.24706 0.25030 0.25080 0.25613 0.26936 0.27163 0.27758 0.30524 0.32026 0.33687 0.35328 0.37121 0.49508 0.51266 0.51685 0.52491 0.54874 0.65511 0.93423 0.94323 RFO step: Lambda=-1.25101862D-06. 1 2 3 0.00273902 0.00000489 0.00000000 0.00000322 0.00000045 0.00000045 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 3.54211 3.54051 3.42502 2.62364 1.88353 2.61537 1.88212 2.35352 2.37632 2.84697 2.58935 2.86689 2.06575 2.82955 1.91940 1.90789 2.15557 2.02911 2.09782 1.91666 1.92633 1.84963 1.91748 1.86988 1.98166 2.07882 2.02339 2.18090 2.16917 1.93366 2.18007 2.13458 1.96861 2.17997 -0.01314 -3.13018 0.00134 3.13499 -1.84169 2.32543 0.23205 1.25985 -0.85621 -2.94959 3.10560 -0.02244 0.00556 -3.12247 1.88106 -1.23580 -1.29917 1.86716 0.02192 -3.12786 -3.13284 0.00056 0.00007 -0.00002 -0.00010 0.00015 0.00000 -0.00006 -0.00007 -0.00033 -0.00027 -0.00016 0.00017 -0.00009 -0.00002 -0.00021 0.00003 -0.00003 -0.00011 -0.00012 0.00022 0.00001 0.00006 -0.00007 0.00000 0.00003 -0.00003 0.00036 -0.00022 -0.00014 -0.00009 0.00011 -0.00002 0.00006 -0.00010 0.00004 -0.00001 0.00000 0.00002 0.00000 0.00005 0.00001 -0.00001 0.00002 -0.00003 -0.00005 -0.00012 0.00001 -0.00007 0.00005 -0.00001 0.00000 -0.00005 -0.00004 0.00005 0.00004 -0.00007 -0.00008 -0.00025 -0.00009 0.00009 -0.00015 -0.00009 -0.00005 -0.00006 -0.00012 -0.00005 0.00005 0.00028 0.00002 0.00001 -0.00012 0.00031 0.00026 -0.00011 0.00021 -0.00011 -0.00006 0.00027 0.00021 -0.00002 -0.00046 0.00004 0.00011 -0.00039 0.00025 0.00014 0.00015 -0.00025 0.00014 -0.00009 -0.00005 0.00048 -0.00099 0.00019 -0.00001 -0.00265 -0.00274 -0.00216 -0.00312 -0.00320 -0.00262 -0.00186 0.00051 -0.00139 0.00099 -0.00315 -0.00464 -0.00359 -0.00508 -0.00199 -0.00219 -0.00429 -0.00449 0.00037 -0.00004 -0.00048 0.00033 0.00009 -0.00005 -0.00006 -0.00013 -0.00021 -0.00041 -0.00013 -0.00022 -0.00007 -0.00020 -0.00010 -0.00035 -0.00010 -0.00052 0.00056 0.00030 -0.00019 -0.00066 0.00020 0.00078 -0.00041 0.00082 -0.00014 -0.00070 -0.00039 0.00013 0.00024 0.00002 -0.00023 0.00022 -0.00030 0.00069 0.00008 0.00040 0.00369 0.00331 0.00244 0.00199 0.00160 0.00074 -0.00175 -0.00016 0.00005 0.00164 0.00262 0.00363 0.00096 0.00197 0.00151 0.00184 -0.00003 0.00030 0.00012 -0.00013 -0.00039 0.00018 -0.00001 -0.00010 -0.00012 -0.00025 -0.00026 -0.00036 0.00015 -0.00020 -0.00006 -0.00032 0.00021 -0.00010 -0.00021 -0.00032 0.00045 0.00024 0.00008 -0.00045 0.00018 0.00032 -0.00036 0.00092 -0.00053 -0.00044 -0.00025 0.00027 -0.00001 0.00015 -0.00032 0.00017 0.00018 -0.00030 0.00027 0.00039 0.00104 0.00057 0.00028 -0.00113 -0.00160 -0.00189 -0.00361 0.00036 -0.00134 0.00263 -0.00053 -0.00101 -0.00264 -0.00312 -0.00048 -0.00035 -0.00432 -0.00419 3.54223 3.54038 3.42463 2.62382 1.88353 2.61526 1.88200 2.35327 2.37606 2.84661 2.58950 2.86669 2.06568 2.82923 1.91962 1.90779 2.15535 2.02879 2.09827 1.91690 1.92641 1.84918 1.91766 1.87019 1.98130 2.07975 2.02286 2.18046 2.16892 1.93393 2.18006 2.13473 1.96828 2.18014 -0.01296 -3.13048 0.00161 3.13538 -1.84065 2.32600 0.23234 1.25872 -0.85781 -2.95148 3.10199 -0.02208 0.00422 -3.11985 1.88053 -1.23681 -1.30181 1.86404 0.02144 -3.12821 -3.13716 -0.00363 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000355 0.000112 0.008596 0.002739 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.596773e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 4 4 5 5 6 7 8 8 8 9 10 9 9 10 11 14 12 15 11 12 9 10 11 13 12 1.8744 1.8736 1.8124 1.3884 0.9967 1.384 0.996 1.2454 1.2575 1.5065 1.3702 1.5171 1.0931 1.4973 -DE/DX = 0.0001|-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 = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 11 12 9 9 10 1 1 1 2 2 8 3 3 8 4 4 6 5 5 7 4 5 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 14 15 10 11 11 2 8 13 8 13 13 8 12 12 6 8 8 7 10 10 109.9737 109.3139 123.5048 116.2594 120.1961 109.8163 110.3706 105.9758 109.8637 107.1362 113.541 119.1077 115.9318 124.9563 124.2844 110.7905 124.9089 122.3024 112.7928 124.9031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 14 14 15 15 10 10 10 11 11 11 9 9 11 11 9 9 10 10 3 3 8 4 4 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 11 11 12 12 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 6 8 7 10 1 2 13 1 2 13 3 12 3 12 4 6 4 6 5 7 5 -0.7528 -179.3463 0.0768 179.6215 -105.5212 133.2375 13.2957 72.1841 -49.0572 -168.999 177.9378 -1.2855 0.3188 -178.9045 107.7768 -70.8061 -74.437 106.9801 1.2561 -179.2132 -179.4985 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.41009999999994 AuxInfo=1/0/N:8,10,9,11,12,3,1,2,4,6,5,7/E:(7,8)/CRV:1.3,2.3,4.3,5.3,10.1,12.1/rA:15ClClClOOO1O1C3CC3C3C3HHH/rB:;;;;;;;s1s2s8;s3s8;s4s6s8;s5s7s10;s9;s4;s5;/rC:;;;;;;;;;;;;;;; 0.000000 2.924016 0.000000 5.197241 5.227079 0.000000 4.214947 3.204182 3.440280 0.000000 5.310663 5.636556 2.791038 5.405183 0.000000 3.360516 4.133256 3.478953 2.285419 5.311319 0.000000 4.319202 3.958653 3.846346 4.924242 2.275331 5.319739 0.000000 2.728214 2.716225 2.707598 2.327929 3.557308 2.404280 2.977458 0.000000 1.783702 1.781776 4.148099 3.232180 4.265998 3.305631 2.942181 1.509996 0.000000 3.791907 3.783319 1.735946 3.102974 2.335938 3.228581 2.407222 1.349613 2.543255 0.000000 3.217083 3.207547 2.990886 1.354094 4.729445 1.220027 4.437712 1.487895 2.541476 2.440451 0.000000 4.309694 4.301730 2.719597 4.446645 1.354083 4.613351 1.220909 2.490481 3.031799 1.485686 3.840018 0.000000 2.301234 2.320707 4.471926 4.152260 3.883695 4.261733 2.210950 2.192267 1.085386 2.742164 3.494736 2.649859 0.000000 4.826845 3.949657 4.024785 0.981032 6.242201 2.424833 5.894082 3.208207 4.083593 3.964153 1.946824 5.362673 5.059286 0.000000 5.875644 6.174971 3.744744 6.275923 0.980985 6.230775 2.407642 4.360326 4.850500 3.213621 5.624129 1.946870 4.276370 7.144673 0.000000 0.7750521 0.4956020 0.3989437 -18.80287 -18.79321 -10.07969 -10.06786 -10.03185 -10.01342 -9.98435 -9.22373 -9.20043 -9.19998 -7.04972 -7.03569 -7.03447 -7.02646 -7.02612 -7.01224 -7.01170 -7.01163 -7.01116 -1.07547 -1.06371 -0.99086 -0.97968 -0.87536 -0.85375 -0.77220 -0.75698 -0.68906 -0.63282 -0.61020 -0.55805 -0.51146 -0.48461 -0.45838 -0.45438 -0.44320 -0.43687 -0.42644 -0.42143 -0.40992 -0.37436 -0.35920 -0.35806 -0.32046 -0.31220 -0.30976 -0.30087 -0.29252 -0.28005 -0.27701 -0.26818 -0.26052 -0.25310 -0.12899 -0.07470 -0.05230 -0.03738 -0.00283 0.01684 0.01942 0.03950 0.10985 0.12374 0.13465 0.16583 0.18468 0.21755 0.22430 0.23845 0.26073 0.26461 0.27074 0.29720 0.31073 0.32550 0.34264 0.37313 0.38620 0.39669 0.41766 0.43347 0.43946 0.47564 0.49325 0.52977 0.53824 0.56617 0.56996 0.57790 0.58786 0.60090 0.61596 0.63318 0.66176 0.69067 0.69577 0.70304 0.71046 0.72510 0.73826 0.75087 0.76485 0.77746 0.79084 0.80762 0.82587 0.85480 0.88941 0.92934 0.97089 0.98590 1.00721 1.03513 1.07091 1.12137 1.19299 1.23784 1.52791 1.60683 1.63376 1.69830 5.85432 5.86218 5.87365 5.88292 5.88812 5.88999 5.89577 5.89726 5.90693 8.65013 8.74806 8.85754 22.24033 22.46801 22.48816 22.54555 22.69182 41.41528 41.43426 41.49195 41.51375 217.53604 217.63595 217.77508 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 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2.810780 4.484410 1.383992 4.790377 1.257494 2.543730 3.060017 1.497333 3.923025 0.000000 2.415834 2.431479 4.515040 4.250921 4.035467 4.249096 2.077065 2.186368 1.093146 2.714511 3.516699 2.664040 0.000000 5.200169 4.056424 3.871900 0.996722 6.192049 2.432178 6.126572 3.269100 4.242196 3.989615 1.966323 5.427361 5.144983 0.000000 5.953129 6.443329 3.842802 6.198590 0.995975 6.606396 2.388561 4.472699 4.961152 3.262498 5.765959 1.954280 4.379899 7.116571 0.000000 0.7463215 0.4816187 0.3767469 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= 148 148 148 148 148 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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= 4095 NPrTT= 19959 LenC2= 3594 LenP2D= 11544. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.70D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 148 148 148 148 148 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -1872.27502434772 -1872.00879799534 0.266226352382 -1872.37695475030 -0.368156754963 -1872.36930643579 0.007648314507 -1872.53034034744 -0.161033911647 -1872.53759371877 -0.007253371330 -1872.54006386130 -0.002470142529 -1872.54057214430 -0.000508282998 -1872.54061959882 -0.000047454521 -1872.54062178416 -0.000002185337 -1872.54079591148 -0.000174127328 -1872.54079605253 -0.000000141043 -1872.54079599857 0.000000053956 -1872.54079618666 -0.000000188089 -1872.54079620595 -0.000000019292 -1872.54079620671 -0.000000000760 -1872.54079620682 -0.000000000107 -1872.54079620685 -0.000000000025 -1872.54079620684 0.000000000009 -1872.54079621 19 1.867574997952e+03 -6.517251952315e+03 1.736591495796e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942755. IVT= 87880 IEndB= 87880 NGot= 402653184 MDV= 338431830 LenX= 338431830 LenY= 338408889 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.25649197e-01 3.19723917e-01 3.54784983e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 17 17 17 8 8 8 8 6 6 6 6 6 1 1 1 -0.019875599 -0.002729483 -0.035190512 -0.020519143 -0.009132550 0.031472058 0.002506409 0.033468909 0.002398083 -0.000340444 -0.001186639 0.025844861 0.016184389 0.016223412 -0.011556257 -0.019620263 0.017117210 -0.033776042 -0.000011938 -0.047696620 0.015897217 -0.006026998 -0.012513414 0.002728034 0.032421518 0.006324228 0.001140207 0.002303471 -0.024396655 -0.003970493 0.014419275 -0.008518643 0.006401003 -0.010021778 0.028717179 -0.006022947 0.009180308 0.002777892 0.003725125 -0.009789269 0.008978981 0.000319461 0.009190063 -0.007433805 0.000590201 0.047696620 0.017357050 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1872.55823736570 -1872.55861003493 -0.000372669232 -1872.55860814345 0.000001891488 -1872.55861262838 -0.000004484937 -1872.55861428246 -0.000001654075 -1872.55875787100 -0.000143588543 -1872.55875795831 -0.000000087305 -1872.55875759316 0.000000365149 -1872.55875808596 -0.000000492797 -1872.55875810247 -0.000000016511 -1872.55875810389 -0.000000001428 -1872.55875810399 -0.000000000097 -1872.55875810399 -0.000000000003 -1872.55875810398 0.000000000010 -1872.55875810 14 1.866636695330e+03 -6.472592046516e+03 1.714895526001e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942755. IVT= 87880 IEndB= 87880 NGot= 402653184 MDV= 338431830 LenX= 338431830 LenY= 338408889 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= 11325 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 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 -100.742010 -100.722575 -100.718625 -18.851479 -18.839475 -18.810093 -18.801123 -10.089683 -10.076897 -10.040517 -10.028544 -10.000313 -9.220747 -9.201201 -9.197078 -7.047194 -7.032813 -7.031696 -7.027442 -7.023624 -7.013235 -7.012800 -7.009175 -7.008376 -1.063031 -1.049755 -0.980257 -0.971007 -0.856265 -0.828795 -0.759541 -0.752235 -0.686875 -0.633090 -0.608487 -0.551308 -0.504928 -0.478540 -0.457236 -0.449876 -0.444491 -0.436907 -0.418425 -0.409737 -0.403172 -0.378015 -0.363667 -0.349107 -0.316565 -0.312986 -0.305631 -0.297758 -0.292767 -0.283651 -0.277006 -0.271428 -0.265935 -0.256703 -0.150217 -0.085299 -0.083591 -0.047550 -0.043876 -0.001967 0.008924 0.026505 0.099289 0.112279 0.121853 0.152923 0.171502 0.207161 0.215390 0.231027 0.248201 0.252244 0.277567 0.297365 0.305430 0.313617 0.336042 0.364327 0.380560 0.392299 0.402849 0.410536 0.429674 0.448671 0.466207 0.499614 0.535918 0.567471 0.569364 0.576696 0.587424 0.597533 0.621843 0.642572 0.655466 0.672012 0.682829 0.691231 0.697361 0.719434 0.734115 0.752567 0.762212 0.768204 0.782485 0.800352 0.840821 0.855611 0.889107 0.929537 0.957183 0.967172 1.010592 1.025274 1.052139 1.092217 1.179875 1.241927 1.542277 1.570724 1.647223 1.683188 5.853507 5.858924 5.872332 5.884441 5.887013 5.892882 5.895432 5.907987 5.912167 8.626084 8.702603 8.811826 22.218340 22.445111 22.473433 22.527248 22.668302 41.417746 41.421498 41.488496 41.496085 217.504255 217.577576 217.716732 137.016810 137.016979 137.017006 29.115657 29.115821 29.116934 29.116785 15.957173 15.956920 15.958361 15.955731 15.954381 21.398494 21.398380 21.398594 20.478588 20.497903 20.498768 20.479048 20.478900 20.497720 20.498165 20.497810 20.498862 2.507267 2.516867 2.840838 2.856838 2.048508 2.479206 3.159051 2.561951 1.990440 2.096940 2.091464 1.813395 1.613882 2.021297 2.316935 1.832895 1.824914 2.197981 1.955350 1.928226 1.976827 2.381321 2.347043 1.897086 2.406204 2.361379 2.359358 2.340302 2.383320 2.428347 2.460518 2.569530 2.357519 2.475560 2.112700 2.431637 2.829191 2.712885 2.595039 2.180900 1.654058 1.705069 2.752553 2.350434 1.889049 1.838491 2.044870 1.992201 1.390450 1.449021 1.878668 2.036846 1.532933 1.921038 1.918479 1.655366 1.720788 2.100508 2.537116 2.224699 2.165291 2.360131 1.978295 3.118928 2.568620 3.460920 2.337552 2.705447 2.759617 2.953994 2.961759 2.869574 2.850259 2.751151 2.587642 2.990381 2.931897 2.900209 2.969968 3.089408 2.859177 2.726919 3.137330 2.897797 3.087831 2.835283 2.813437 3.063856 3.083944 2.947148 2.888604 3.080047 3.603330 2.824816 3.604450 3.092208 3.768003 2.969291 4.871308 4.885715 5.197938 5.169953 16.513739 16.521994 16.572381 16.542245 16.538158 16.516023 16.525265 16.561609 16.520423 34.772216 34.772844 34.878357 57.411520 57.397987 57.382630 57.395818 57.399360 105.854156 105.855088 105.842976 105.842245 561.714526 561.794441 561.970613 1.866636695330D+03 PT904.300S 2017-06-13T18:28:20.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl Cl O O O O C C C C C H H H 0.109412 0.109759 0.088962 -0.363810 -0.381243 -0.168136 -0.211398 0.664135 -0.978045 -0.406540 0.100176 0.224894 0.418828 0.394011 0.398994 0.00000 -18.81009 -18.80112 -10.08968 -10.07690 -10.04052 -10.02854 -10.00031 -9.22075 -9.20120 -9.19708 -7.04719 -7.03281 -7.03170 -7.02744 -7.02362 -7.01323 -7.01280 -7.00918 -7.00838 -1.06303 -1.04976 -0.98026 -0.97101 -0.85626 -0.82879 -0.75954 -0.75223 -0.68687 -0.63309 -0.60849 -0.55131 -0.50493 -0.47854 -0.45724 -0.44988 -0.44449 -0.43691 -0.41843 -0.40974 -0.40317 -0.37802 -0.36367 -0.34911 -0.31657 -0.31299 -0.30563 -0.29776 -0.29277 -0.28365 -0.27701 -0.27143 -0.26593 -0.25670 -0.15022 -0.08530 -0.08359 -0.04755 -0.04388 -0.00197 0.00892 0.02651 0.09929 0.11228 0.12185 0.15292 0.17150 0.20716 0.21539 0.23103 0.24820 0.25224 0.27757 0.29736 0.30543 0.31362 0.33604 0.36433 0.38056 0.39230 0.40285 0.41054 0.42967 0.44867 0.46621 0.49961 0.53592 0.56747 0.56936 0.57670 0.58742 0.59753 0.62184 0.64257 0.65547 0.67201 0.68283 0.69123 0.69736 0.71943 0.73411 0.75257 0.76221 0.76820 0.78249 0.80035 0.84082 0.85561 0.88911 0.92954 0.95718 0.96717 1.01059 1.02527 1.05214 1.09222 1.17988 1.24193 1.54228 1.57072 1.64722 1.68319 5.85351 5.85892 5.87233 5.88444 5.88701 5.89288 5.89543 5.90799 5.91217 8.62608 8.70260 8.81183 22.21834 22.44511 22.47343 22.52725 22.66830 41.41775 41.42150 41.48850 41.49608 217.50425 217.57758 217.71673 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 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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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 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 H 1S 2S 14 H 1S 2S 15 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74387 1.22397 0.97478 1.01127 1.09506 0.91730 1.79994 1.80207 1.78448 0.22751 0.22749 0.22912 0.88806 0.91320 0.68678 0.88633 0.94637 0.58270 0.74386 1.22398 0.97470 1.01128 1.09304 0.91687 1.79317 1.80212 1.79142 0.22820 0.22741 0.22839 0.80005 0.91443 0.77710 0.76281 0.95007 0.71463 0.74386 1.22397 0.97526 1.00931 1.10091 0.92081 1.80356 1.78105 1.80215 0.22659 0.22901 0.22736 0.94093 0.64727 0.91542 0.91559 0.54242 0.94248 1.13239 0.85934 0.95870 0.88276 1.17276 1.14962 1.11847 0.39609 0.37024 0.33745 1.13237 0.85934 0.95746 0.88883 0.98907 1.19894 1.25677 0.20329 0.40056 0.50155 1.13259 0.85907 0.98521 0.85390 1.09305 1.12861 1.13747 0.30109 0.37955 0.30310 1.13255 0.85913 0.97786 0.86223 1.30191 1.03963 1.02874 0.45991 0.19991 0.37984 1.17440 0.81395 0.76319 0.31316 0.90521 0.88567 0.77950 -0.15711 -0.29504 0.19976 1.17457 0.81384 0.71038 1.08119 0.86356 0.92435 0.71794 0.26376 0.16995 0.10944 1.17449 0.81387 0.74530 0.73654 0.92682 0.76769 0.83737 0.08248 -0.00012 0.25429 1.17461 0.81394 0.80464 0.24649 0.84426 0.79841 0.80188 0.16617 0.15800 0.06878 1.17460 0.81394 0.80631 0.18715 0.84695 0.86233 0.74111 0.09140 0.06752 0.15915 0.49614 0.09908 0.46901 0.13559 0.46821 0.13079 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl Cl O O O O C C C C C H H H 0.059692 0.046472 0.052057 -0.377809 -0.388177 -0.173647 -0.241717 0.617310 -0.828972 -0.338733 0.122814 0.249533 0.404778 0.395396 0.401002 0.00000 9.80206210e-01 4.55902889e-01 6.01164373e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4914 1.1588 1.5280 3.1440 -78.8517 -89.9540 -91.7471 -6.6323 -6.2796 2.8643 7.9992 -3.1031 -4.8961 -6.6323 -6.2796 2.8643 111.3215 62.9218 16.3662 -1.7614 13.5211 21.4348 18.2256 11.7977 16.9157 -13.0222 -1439.8812 -1297.8289 -515.2334 -274.5276 -41.6684 -205.9214 -42.1677 22.1583 -54.1290 -519.2872 -370.3712 -305.8416 16.0163 -17.8198 -64.6555 0 -1872.5587581 5.066E-9 1.256E-4 5.947216,-2.3070598,-3.6401562,-4.930978,-4.6687013,2.1295488 C01 [X(C5H3Cl3O4)] 0.9802062 0.4559029 0.6011644 @ -0.000000687 -0.000048879 -0.000064044 0.000011532 0.000015257 -0.000003927 0.000144855 -0.000131338 -0.000107161 -0.000102909 0.000087549 0.000103018 -0.000020698 -0.000007169 0.000004496 0.000197351 -0.000036839 0.000263558 -0.000000184 0.000268261 0.000038013 -0.000151263 -0.000142927 0.000026522 -0.000008319 0.000189505 0.000087077 0.000186486 0.000135637 0.000211361 -0.000098913 -0.000186835 -0.000366049 -0.000098888 -0.000199140 -0.000121831 -0.000005015 0.000019547 -0.000073369 0.000016265 0.000008573 0.000019215 -0.000069613 0.000028798 -0.000016878 230.41009999999994 AuxInfo=1/0/N:8,10,9,11,12,3,1,2,4,6,5,7/E:(7,8)/CRV:1.3,2.3,4.3,5.3,10.1,12.1/rA:15ClClClOOO1O1C3CC3C3C3HHH/rB:;;;;;;;s1s2s8;s3s8;s4s6s8;s5s7s10;s9;s4;s5;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000086382 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C5H3Cl3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.41009999999994 0 1 AuxInfo=1/0/N:8,10,9,11,12,3,1,2,4,6,5,7/E:(7,8)/CRV:1.3,2.3,4.3,5.3,10.1,12.1/rA:15ClClClOOO1O1C3CC3C3C3HHH/rB:;;;;;;;s1s2s8;s3s8;s4s6s8;s5s7s10;s9;s4;s5;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15723.inp" -scrdir="/scratch/" chk=000086382-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 000086382 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 35 35 16 16 16 16 12 12 12 12 12 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 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 (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| 0.000371 0.000130 0.050060 0.010418 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.012527e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1018.5011078101 150 336 150 58 58 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.41009999999994 AuxInfo=1/0/N:8,10,9,11,12,3,1,2,4,6,5,7/E:(7,8)/CRV:1.3,2.3,4.3,5.3,10.1,12.1/rA:15ClClClOOO1O1C3CC3C3C3HHH/rB:;;;;;;;s1s2s8;s3s8;s4s6s8;s5s7s10;s9;s4;s5;/rC:;;;;;;;;;;;;;;; 0.000000 3.066701 0.000000 5.210041 5.369490 0.000000 4.607993 3.421892 3.228296 0.000000 5.478977 5.907629 2.848342 5.301254 0.000000 3.344656 3.775933 3.767573 2.329527 5.736339 0.000000 3.901141 4.364203 4.017301 5.159167 2.314471 5.334142 0.000000 2.783705 2.774539 2.752935 2.392572 3.701232 2.452591 3.003332 0.000000 1.874404 1.873558 4.191634 3.426995 4.424417 3.217163 2.868364 1.506549 0.000000 3.737252 3.946634 1.812445 3.089887 2.400637 3.416526 2.445002 1.370226 2.535004 0.000000 3.389099 3.120040 3.027217 1.388371 4.890739 1.245429 4.513790 1.517093 2.567819 2.504029 0.000000 4.194087 4.594024 2.810781 4.484409 1.383992 4.790377 1.257493 2.543730 3.060017 1.497333 3.923026 0.000000 2.415834 2.431479 4.515040 4.250920 4.035467 4.249095 2.077066 2.186368 1.093146 2.714511 3.516699 2.664040 0.000000 5.200170 4.056424 3.871900 0.996723 6.192049 2.432178 6.126572 3.269100 4.242196 3.989615 1.966323 5.427361 5.144983 0.000000 5.953129 6.443328 3.842802 6.198589 0.995975 6.606396 2.388560 4.472698 4.961151 3.262498 5.765959 1.954279 4.379899 7.116571 0.000000 C5H3Cl3O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.41009999999994 AuxInfo=1/0/N:8,10,9,11,12,3,1,2,4,6,5,7/E:(7,8)/CRV:1.3,2.3,4.3,5.3,10.1,12.1/rA:15ClClClOOO1O1C3CC3C3C3HHH/rB:;;;;;;;s1s2s8;s3s8;s4s6s8;s5s7s10;s9;s4;s5;/rC:;;;;;;;;;;;;;;; 0.7463216 0.4816187 0.3767470 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= 4095 NPrTT= 19959 LenC2= 3594 LenP2D= 11544. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.70D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 148 148 148 148 148 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -1872.29119062820 -1871.72077395261 0.570416675591 -1872.22846763218 -0.507693679575 -1872.51929657531 -0.290828943126 -1872.49733250675 0.021964068560 -1872.52586034721 -0.028527840466 -1872.55763310489 -0.031772757674 -1872.55860472606 -0.000971621171 -1872.55871410795 -0.000109381895 -1872.55872818568 -0.000014077726 -1872.55871263391 0.000015551767 -1872.55871203226 0.000000601652 -1872.55871265901 -0.000000626747 -1872.55871287243 -0.000000213417 -1872.55871296785 -0.000000095421 -1872.55871297222 -0.000000004371 -1872.55871297238 -0.000000000161 -1872.55871297241 -0.000000000028 -1872.55871297242 -0.000000000014 -1872.55871297 19 1.866636774172e+03 -6.472592430333e+03 1.714895835379e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65942995. IVT= 88120 IEndB= 88120 NGot= 402653184 MDV= 338431590 LenX= 338431590 LenY= 338408649 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= 11325 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 402652880 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65859731. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.11D-14 2.08D-09 XBig12= 3.42D+02 1.16D+01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.11D-14 2.08D-09 XBig12= 1.20D+02 2.74D+00. 45 vectors produced by pass 2 Test12= 1.11D-14 2.08D-09 XBig12= 7.02D-01 1.07D-01. 45 vectors produced by pass 3 Test12= 1.11D-14 2.08D-09 XBig12= 1.24D-03 5.00D-03. 44 vectors produced by pass 4 Test12= 1.11D-14 2.08D-09 XBig12= 6.34D-07 9.27D-05. 13 vectors produced by pass 5 Test12= 1.11D-14 2.08D-09 XBig12= 1.06D-10 1.56D-06. 3 vectors produced by pass 6 Test12= 1.11D-14 2.08D-09 XBig12= 5.91D-14 4.05D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 240 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 130.871 0.779 97.596 1.299 -1.863 76.121 262.985 -10.828 171.474 11.770 -2.391 161.589 (Enter /mnt/data/applications/G09/g09/l716.exe) PT445.600S 2017-06-13T18:30:16.000+02:00 -100.74200 -100.72257 -100.71862 -18.85148 -18.83948 -18.81009 -18.80112 -10.08969 -10.07690 -10.04051 -10.02855 -10.00031 -9.22074 -9.20120 -9.19708 -7.04719 -7.03281 -7.03169 -7.02744 -7.02362 -7.01323 -7.01280 -7.00917 -7.00837 -1.06303 -1.04975 -0.98026 -0.97101 -0.85626 -0.82879 -0.75954 -0.75223 -0.68687 -0.63309 -0.60849 -0.55131 -0.50493 -0.47854 -0.45723 -0.44987 -0.44449 -0.43691 -0.41842 -0.40973 -0.40317 -0.37801 -0.36367 -0.34911 -0.31657 -0.31297 -0.30563 -0.29776 -0.29276 -0.28364 -0.27701 -0.27142 -0.26593 -0.25670 -0.15021 -0.08530 -0.08358 -0.04754 -0.04387 -0.00197 0.00893 0.02650 0.09929 0.11227 0.12185 0.15291 0.17150 0.20715 0.21537 0.23103 0.24820 0.25222 0.27749 0.29737 0.30542 0.31364 0.33602 0.36429 0.38057 0.39232 0.40284 0.41056 0.42962 0.44867 0.46619 0.49962 0.53593 0.56747 0.56937 0.57671 0.58742 0.59754 0.62183 0.64256 0.65546 0.67203 0.68279 0.69121 0.69735 0.71942 0.73412 0.75256 0.76221 0.76819 0.78247 0.80032 0.84079 0.85560 0.88911 0.92952 0.95716 0.96717 1.01062 1.02525 1.05216 1.09222 1.17985 1.24193 1.54229 1.57071 1.64721 1.68320 5.85351 5.85893 5.87237 5.88444 5.88700 5.89290 5.89544 5.90799 5.91215 8.62609 8.70261 8.81181 22.21834 22.44511 22.47343 22.52725 22.66830 41.41775 41.42150 41.48850 41.49609 217.50426 217.57758 217.71674 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl Cl O O O O C C C C C H H H 0.059647 0.046472 0.052243 -0.377795 -0.388196 -0.173609 -0.241689 0.617421 -0.828865 -0.339041 0.122727 0.249532 0.404744 0.395404 0.401004 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl Cl O O O O C C C C C 0.059647 0.046472 0.052243 0.017610 0.012808 -0.173609 -0.241689 0.617421 -0.424120 -0.339041 0.122727 0.249532 0.00000 -1.08080309e+00 6.85831022e-02 -5.98012843e-01 1.30871227e+02 7.79005420e-01 9.75960241e+01 1.29890186e+00 -1.86258188e+00 7.61209582e+01 -7.1149 -4.7234 0.0012 0.0015 0.0021 5.7688 31.4529 42.6591 55.1170 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.3180 42.6462 55.1154 66.5746 118.0213 139.0377 144.7705 191.2493 235.7477 263.1744 295.5822 324.1828 348.9202 416.2808 454.1364 531.1609 598.9770 599.6068 617.5630 647.7902 665.4179 696.5882 727.9603 761.2274 862.5363 957.5845 1036.7438 1072.5371 1175.0995 1211.0808 1255.8322 1316.9029 1330.7735 1593.7546 1607.0162 1652.1766 3167.0217 3506.3073 3521.4312 14.3230 13.0414 13.6026 14.0010 14.4311 9.5269 11.8362 21.1981 12.8808 11.9312 14.6133 13.0235 6.9647 14.7599 4.4900 3.7488 2.4906 2.0430 1.5157 6.2937 4.6827 7.1236 7.3796 10.4109 6.6482 10.7981 3.5567 2.1357 3.1318 1.0850 1.2038 2.9113 2.6180 11.3579 8.7936 10.2383 1.0890 1.0641 1.0644 0.0083 0.0140 0.0243 0.0366 0.1184 0.1085 0.1462 0.4568 0.4218 0.4869 0.7522 0.8064 0.4996 1.5070 0.5456 0.6232 0.5265 0.4328 0.3406 1.5561 1.2216 2.0366 2.3041 3.5544 2.9141 5.8338 2.2523 1.4475 2.5480 0.9376 1.1186 2.9747 2.7317 16.9978 13.3801 16.4662 6.4357 7.7076 7.7763 0.1632 1.3893 1.0285 1.8906 0.9532 2.1631 0.1629 0.5686 0.8780 0.9146 0.1865 1.0521 4.4363 1.7686 6.5747 82.7772 180.8658 176.7327 32.7979 87.0733 14.5011 78.5977 19.8951 3.3224 1.3971 18.4869 218.0673 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