Gaussian 09 GINC-KIMIK2065 CBGUSER 000292095 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 418.5721999999999 0 1 AuxInfo=1/0/N:14,15,12,13,5,6,7,8,9,10,1,2,3,4,11/E:(1,2)(3,4)(5,6,7,8,9,10)(11,12,13,14)/rA:15ClClClClClClClClClClOCCCC/rB:;;;;;;;;;;s1s2s11;s3s4s11;s5s6s7s12;s8s9s10s13;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19937.inp" -scrdir="/scratch/" chk=000292095.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 000292095 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 35 35 35 35 35 35 35 35 35 16 12 12 12 12 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 3 3 3 3 3 3 3 3 3 3 0 0 0 0 0 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 5 6 7 8 9 10 11 11 12 13 12 12 13 13 14 14 14 15 15 15 12 13 14 15 1.7589 1.7587 1.7589 1.7587 1.7495 1.7504 1.7492 1.7495 1.7492 1.7503 1.4153 1.4153 1.5579 1.5579 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 1 1 1 2 2 11 3 3 3 4 4 11 5 5 5 6 6 7 8 8 8 9 9 10 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 13 2 11 14 11 14 14 4 11 15 11 15 15 6 7 12 7 12 12 9 10 13 10 13 13 123.7904 108.3586 112.674 111.0969 111.6857 111.5858 101.3827 108.3587 112.6748 111.0973 111.6853 111.5856 101.3817 108.7799 108.8276 110.7346 109.3665 110.3049 108.8 108.8276 108.7804 110.7341 109.3665 108.7998 110.3051 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 12 12 12 1 1 1 2 2 2 11 11 11 3 3 3 4 4 4 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 12 12 12 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 1 2 14 3 4 15 5 6 7 5 6 7 5 6 7 8 9 10 8 9 10 8 9 10 50.7324 -71.5082 169.5504 50.7309 -71.5102 169.5493 170.2307 -69.2979 50.667 -68.7256 51.7458 171.7107 50.2874 170.7588 -69.2763 170.2269 50.6636 -69.3014 -68.729 171.7077 51.7427 50.2829 -69.2804 170.7547 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 73 100 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= 8515 NPrTT= 36890 LenC2= 6466 LenP2D= 17601. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 4.88D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.01186 0.01489 0.02581 0.07694 0.08405 0.08626 0.08662 0.08760 0.08817 0.08840 0.09338 0.14500 0.16162 0.17923 0.20788 0.22135 0.23222 0.25000 0.25000 0.25000 0.25000 0.25019 0.25285 0.26123 0.26987 0.28346 0.29595 0.29643 0.29657 0.29942 0.30233 0.30453 0.30537 0.30567 0.30706 0.41607 0.43172 0.63093 RFO step: Lambda=-2.07537395D-06. 1 2 3 0.00164834 0.00000116 0.00000000 0.00000091 0.00000021 0.00000021 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 A23 A24 A25 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 3.52459 3.54192 3.52459 3.54192 3.49844 3.48956 3.50242 3.49844 3.50242 3.48956 2.68374 2.68374 2.98394 2.98394 2.24082 1.88126 1.99505 1.91768 1.92481 1.91466 1.82965 1.88126 1.99505 1.91769 1.92481 1.91466 1.82965 1.90518 1.89849 1.91717 1.90798 1.92806 1.90666 1.89849 1.90518 1.91717 1.90798 1.90666 1.92807 0.66262 -1.46009 2.76338 0.66262 -1.46009 2.76338 -3.13402 -1.03134 1.06808 -1.06882 1.03386 3.13328 0.99777 3.10045 -1.08332 -3.13408 1.06801 -1.03140 -1.06888 3.13321 1.03380 0.99771 -1.08339 3.10038 -0.00003 0.00028 -0.00003 0.00028 0.00006 -0.00044 0.00006 0.00006 0.00006 -0.00044 -0.00034 -0.00034 -0.00002 -0.00002 0.00005 -0.00004 -0.00010 0.00015 0.00013 -0.00013 0.00000 -0.00004 -0.00010 0.00015 0.00013 -0.00013 0.00000 0.00010 0.00004 -0.00009 0.00006 -0.00001 -0.00008 0.00004 0.00010 -0.00009 0.00006 -0.00008 -0.00002 -0.00009 -0.00006 0.00004 -0.00009 -0.00006 0.00004 -0.00004 0.00001 0.00002 -0.00008 -0.00003 -0.00002 0.00000 0.00005 0.00006 -0.00004 0.00002 0.00001 -0.00008 -0.00002 -0.00003 0.00000 0.00006 0.00005 0.00021 0.00034 0.00021 0.00034 0.00019 0.00002 0.00020 0.00019 0.00020 0.00002 -0.00012 -0.00012 -0.00002 -0.00002 0.00000 -0.00004 -0.00008 0.00001 -0.00004 0.00005 0.00012 -0.00004 -0.00008 0.00001 -0.00004 0.00005 0.00012 -0.00002 -0.00002 0.00001 0.00002 0.00002 0.00000 -0.00002 -0.00002 0.00001 0.00002 0.00000 0.00002 -0.00020 -0.00006 -0.00016 -0.00019 -0.00006 -0.00016 -0.00113 -0.00114 -0.00111 -0.00115 -0.00116 -0.00113 -0.00111 -0.00112 -0.00109 -0.00114 -0.00112 -0.00115 -0.00116 -0.00114 -0.00117 -0.00112 -0.00110 -0.00113 0.00023 0.00140 0.00023 0.00140 0.00035 -0.00157 0.00039 0.00035 0.00039 -0.00157 -0.00099 -0.00099 -0.00042 -0.00042 0.00040 -0.00046 -0.00040 0.00049 0.00024 -0.00044 0.00058 -0.00046 -0.00040 0.00049 0.00024 -0.00044 0.00058 0.00060 -0.00027 -0.00038 0.00026 0.00028 -0.00050 -0.00027 0.00060 -0.00038 0.00026 -0.00050 0.00028 -0.00142 -0.00073 -0.00065 -0.00143 -0.00073 -0.00066 0.00035 0.00104 0.00122 -0.00018 0.00051 0.00068 0.00021 0.00090 0.00107 0.00077 0.00163 0.00145 0.00024 0.00110 0.00092 0.00062 0.00149 0.00131 0.00045 0.00174 0.00045 0.00174 0.00054 -0.00155 0.00059 0.00054 0.00059 -0.00155 -0.00111 -0.00111 -0.00044 -0.00044 0.00040 -0.00050 -0.00048 0.00049 0.00020 -0.00040 0.00070 -0.00050 -0.00048 0.00049 0.00020 -0.00040 0.00070 0.00059 -0.00029 -0.00038 0.00028 0.00030 -0.00051 -0.00029 0.00059 -0.00038 0.00028 -0.00051 0.00030 -0.00162 -0.00078 -0.00081 -0.00162 -0.00079 -0.00081 -0.00078 -0.00010 0.00011 -0.00133 -0.00065 -0.00044 -0.00090 -0.00022 -0.00002 -0.00037 0.00051 0.00030 -0.00092 -0.00004 -0.00025 -0.00050 0.00039 0.00018 3.52504 3.54366 3.52504 3.54366 3.49898 3.48801 3.50301 3.49898 3.50301 3.48801 2.68262 2.68262 2.98350 2.98350 2.24122 1.88077 1.99457 1.91818 1.92501 1.91427 1.83035 1.88077 1.99458 1.91818 1.92501 1.91427 1.83035 1.90577 1.89821 1.91680 1.90826 1.92836 1.90615 1.89820 1.90577 1.91680 1.90826 1.90616 1.92837 0.66100 -1.46088 2.76257 0.66100 -1.46088 2.76257 -3.13480 -1.03144 1.06818 -1.07015 1.03321 3.13283 0.99687 3.10022 -1.08334 -3.13445 1.06853 -1.03110 -1.06981 3.13318 1.03355 0.99721 -1.08299 3.10057 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000437 0.000128 0.004082 0.001649 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.262634e-06 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 8 9 10 11 11 12 13 12 12 13 13 14 14 14 15 15 15 12 13 14 15 1.8651 1.8743 1.8651 1.8743 1.8513 1.8466 1.8534 1.8513 1.8534 1.8466 1.4202 1.4202 1.579 1.579 -DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 12 1 1 1 2 2 11 3 3 3 4 4 11 5 5 5 6 6 7 8 8 8 9 9 10 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 13 2 11 14 11 14 14 4 11 15 11 15 15 6 7 12 7 12 12 9 10 13 10 13 13 128.3898 107.7884 114.3081 109.8752 110.2833 109.7022 104.8312 107.7884 114.3081 109.8753 110.2832 109.7022 104.8312 109.1588 108.7757 109.8459 109.3193 110.47 109.2437 108.7757 109.1587 109.846 109.3193 109.2437 110.47 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 D22 D23 13 13 13 12 12 12 1 1 1 2 2 2 11 11 11 3 3 3 4 4 4 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 12 12 12 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 1 2 14 3 4 15 5 6 7 5 6 7 5 6 7 8 9 10 8 9 10 8 9 37.9651 -83.6572 158.33 37.9652 -83.6571 158.3302 -179.566 -59.0914 61.1962 -61.2387 59.2358 179.5234 57.1681 177.6426 -62.0697 -179.5696 61.1926 -59.095 -61.2424 179.5198 59.2322 57.1644 -62.0734 -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 = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-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 = 0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 418.5721999999999 AuxInfo=1/0/N:14,15,12,13,5,6,7,8,9,10,1,2,3,4,11/E:(1,2)(3,4)(5,6,7,8,9,10)(11,12,13,14)/rA:15ClClClClClClClClClClOCCCC/rB:;;;;;;;;;;s1s2s11;s3s4s11;s5s6s7s12;s8s9s10s13;/rC:;;;;;;;;;;;;;;; 0.000000 2.852268 0.000000 3.706975 2.990661 0.000000 2.990673 4.422995 2.852270 0.000000 4.308195 3.374438 4.991369 5.339935 0.000000 3.363687 3.155048 5.729415 5.834771 2.845366 0.000000 3.094970 4.294326 5.487581 4.373181 2.845258 2.855503 0.000000 4.991315 5.339841 4.308175 3.374461 4.161723 6.134767 4.139798 0.000000 5.487582 4.373164 3.094928 4.294315 4.139932 6.299695 5.540789 2.845255 0.000000 5.729397 5.834780 3.363738 3.155007 6.134854 7.769787 6.299617 2.845369 2.855505 0.000000 2.648794 2.633603 2.648802 2.633598 2.781437 3.884917 2.967438 2.781350 2.967463 3.884896 0.000000 1.758887 1.758731 3.146150 3.312241 2.723574 2.717260 2.691326 4.120987 4.148556 5.175014 1.415329 0.000000 3.146146 3.312228 1.758884 1.758732 4.121074 5.175023 4.148547 2.723556 2.691318 2.717258 1.415327 2.496885 0.000000 2.737437 2.745247 4.585323 4.457905 1.749490 1.750350 1.749177 4.384439 4.792734 6.143561 2.302326 1.557944 3.680953 0.000000 4.585306 4.457878 2.737436 2.745241 4.384526 6.143566 4.792683 1.749485 1.749177 1.750350 2.302305 3.680934 1.557938 4.488740 0.000000 0.3897808 0.1917405 0.1811837 -100.74277 -100.74148 -100.74148 -100.74118 -100.74117 -18.87098 -10.12107 -10.12105 -10.09742 -10.09742 -9.22814 -9.22812 -9.22486 -9.22484 -9.22407 -9.22406 -9.22293 -9.22292 -9.22239 -9.22239 -7.05455 -7.05455 -7.05126 -7.05126 -7.05061 -7.05061 -7.04953 -7.04953 -7.04912 -7.04912 -7.03947 -7.03947 -7.03891 -7.03891 -7.03600 -7.03600 -7.03588 -7.03587 -7.03521 -7.03520 -7.03502 -7.03502 -7.03404 -7.03404 -7.03383 -7.03383 -7.03355 -7.03355 -7.03318 -7.03318 -1.08889 -0.95255 -0.92792 -0.88045 -0.86821 -0.82350 -0.81364 -0.80522 -0.80109 -0.79526 -0.78871 -0.71949 -0.65640 -0.59121 -0.55212 -0.52681 -0.52420 -0.51032 -0.48997 -0.48572 -0.46366 -0.45574 -0.45108 -0.43548 -0.40529 -0.36351 -0.35440 -0.34521 -0.34412 -0.33216 -0.33141 -0.32526 -0.32268 -0.32054 -0.32047 -0.31485 -0.31031 -0.30690 -0.29787 -0.29261 -0.28425 -0.28415 -0.27752 -0.27736 -0.27491 -0.27334 -0.07005 -0.06800 -0.06703 -0.06067 -0.05976 -0.05146 -0.03766 -0.01489 0.01465 0.03722 0.05548 0.07156 0.07910 0.15730 0.25397 0.26209 0.27158 0.29247 0.31247 0.31370 0.32167 0.32485 0.32932 0.35544 0.39811 0.42106 0.42247 0.51513 0.51585 0.51752 0.53451 0.54052 0.55789 0.55854 0.57325 0.58008 0.58118 0.58930 0.59440 0.61221 0.62411 0.64042 0.64233 0.65203 0.65565 0.65682 0.66976 0.67299 0.68718 0.70466 0.71070 0.72105 0.72353 0.74023 0.76040 0.77895 0.79357 0.79698 0.82073 0.86537 0.86804 0.88741 0.91200 0.94141 0.94870 0.97467 1.00733 1.04041 1.09316 1.09742 1.10496 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3.251016 3.551195 1.865133 1.874304 4.354512 5.328195 4.107574 2.811669 2.803133 2.818279 1.420172 2.557105 0.000000 2.823930 2.828762 4.781732 4.488184 1.851295 1.846597 1.853400 4.677783 4.954412 6.389409 2.378710 1.579032 3.748489 0.000000 4.781732 4.488188 2.823931 2.828761 4.677846 6.389417 4.954339 1.851295 1.853400 1.846597 2.378711 3.748490 1.579032 4.658346 0.000000 0.3576452 0.1752035 0.1688872 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= 224 224 224 224 224 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 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= 8515 NPrTT= 36890 LenC2= 6357 LenP2D= 17212. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 5.97D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 224 224 224 224 224 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -4826.78639689328 -4826.77136998988 0.015026903398 -4826.88989848323 -0.118528493349 -4826.98070414684 -0.090805663609 -4826.98367612489 -0.002971978056 -4826.98615753154 -0.002481406647 -4826.98618003092 -0.000022499378 -4826.98619027840 -0.000010247479 -4826.98633899250 -0.000148714098 -4826.98634010373 -0.000001111232 -4826.98634002632 0.000000077413 -4826.98634019039 -0.000000164076 -4826.98634019308 -0.000000002687 -4826.98634019340 -0.000000000326 -4826.98634019350 -0.000000000095 -4826.98634019347 0.000000000029 -4826.98634019 16 4.815325900471e+03 -1.714809507143e+04 4.662919006657e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206015. IVT= 180040 IEndB= 180040 NGot= 402653184 MDV= 49610250 LenX= 49610250 LenY= 49556909 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.38392247e-06 -2.46511127e-01 -5.61609775e-06 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 17 17 17 17 17 17 17 17 17 17 8 6 6 6 6 0.017723541 -0.035851308 -0.030593816 0.017323107 -0.014485424 0.046452781 -0.017723510 -0.035856211 0.030588609 -0.017321755 -0.014480588 -0.046454439 -0.012728992 0.036897001 0.035314333 0.048645868 -0.019073055 0.007594736 -0.004970318 0.018891019 -0.051807889 0.012728704 0.036905776 -0.035309928 0.004967957 0.018883955 0.051811227 -0.048646232 -0.019070008 -0.007598932 0.000004339 0.006012029 0.000002576 -0.009932474 0.027437749 -0.003312185 0.009932949 0.027436227 0.003313141 -0.008806836 -0.016823883 0.003016928 0.008803649 -0.016823278 -0.003017144 0.051811227 0.025886570 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -4827.04561015027 -4827.04582875159 -0.000218601323 -4827.04578267964 0.000046071953 -4827.04586841945 -0.000085739814 -4827.04618503375 -0.000316614298 -4827.04618440158 0.000000632170 -4827.04618604423 -0.000001642651 -4827.04618678170 -0.000000737469 -4827.04618687686 -0.000000095160 -4827.04618687985 -0.000000002996 -4827.04618688005 -0.000000000200 -4827.04618688004 0.000000000013 -4827.04618688 12 4.813245960027e+03 -1.690574086540e+04 4.543150105903e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206015. IVT= 180040 IEndB= 180040 NGot= 402653184 MDV= 49610250 LenX= 49610250 LenY= 49556909 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= 26565 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.749323 -100.749323 -100.748524 -100.748524 -100.746980 -100.746980 -100.746607 -100.746607 -100.742557 -100.742557 -18.887841 -10.138773 -10.138758 -10.116134 -10.116132 -9.228033 -9.228033 -9.227160 -9.227152 -9.225581 -9.225577 -9.225190 -9.225190 -9.221273 -9.221250 -7.055081 -7.055080 -7.054316 -7.054315 -7.052721 -7.052721 -7.052397 -7.052397 -7.048197 -7.048196 -7.039537 -7.039527 -7.039261 -7.039258 -7.038501 -7.038500 -7.038423 -7.038423 -7.037003 -7.037002 -7.036841 -7.036840 -7.036551 -7.036551 -7.036450 -7.036448 -7.032839 -7.032839 -7.032617 -7.032617 -1.082046 -0.912345 -0.889123 -0.844234 -0.832674 -0.798674 -0.794734 -0.791272 -0.788306 -0.780118 -0.777897 -0.724734 -0.660670 -0.603436 -0.546844 -0.521158 -0.508231 -0.502145 -0.473853 -0.471388 -0.450230 -0.441967 -0.436398 -0.422181 -0.387047 -0.350122 -0.341500 -0.340867 -0.335809 -0.327838 -0.322291 -0.320714 -0.319683 -0.319037 -0.314896 -0.311374 -0.311227 -0.308872 -0.298724 -0.297000 -0.291823 -0.287990 -0.287005 -0.285876 -0.281884 -0.279210 -0.119880 -0.115297 -0.112202 -0.110804 -0.102418 -0.094343 -0.077941 -0.057666 -0.029201 -0.008305 0.031777 0.060053 0.065617 0.138013 0.255730 0.258552 0.277412 0.290262 0.306205 0.315491 0.316678 0.321422 0.328628 0.340434 0.386598 0.397380 0.421841 0.511069 0.526522 0.527208 0.529744 0.531704 0.557944 0.560231 0.567068 0.574484 0.577397 0.582784 0.583134 0.611018 0.630695 0.640072 0.640832 0.643179 0.653394 0.668591 0.671811 0.682015 0.687613 0.700362 0.701825 0.714346 0.727844 0.730503 0.751123 0.772483 0.789081 0.800341 0.806224 0.837157 0.860709 0.865311 0.887977 0.908544 0.921094 0.942162 0.968645 0.974588 1.042965 1.043775 1.052551 1.064165 1.221443 1.630125 5.774228 5.790207 5.791203 5.808840 5.812378 5.813184 5.818339 5.826014 5.826364 5.832708 5.834815 5.849114 5.858212 5.860416 5.860531 5.867665 5.868936 5.873151 5.875821 5.880142 5.883088 5.885941 5.893287 5.896201 5.897765 5.901152 5.912233 5.941475 5.944433 5.976804 8.400421 8.484990 8.626778 8.634746 8.653332 8.655497 8.714354 8.733092 8.778487 8.794720 22.296603 22.349650 22.439495 22.458592 41.446211 217.255517 217.346291 217.500130 217.509569 217.530298 217.533343 217.602770 217.622925 217.674155 217.693088 137.016836 137.016841 137.016869 137.016892 137.016894 137.016906 137.016901 137.016901 137.016845 137.016908 29.114277 15.963230 15.964842 15.961511 15.961732 21.398295 21.398262 21.398372 21.398362 21.398392 21.398385 21.398402 21.398400 21.398267 21.398229 20.477892 20.477916 20.477817 20.477830 20.477878 20.477883 20.477807 20.477811 20.478009 20.478026 20.498041 20.498247 20.498579 20.498645 20.498537 20.498547 20.498683 20.498688 20.498452 20.498471 20.498731 20.498752 20.498568 20.498574 20.498747 20.498787 20.498063 20.498081 20.498456 20.498458 2.488849 2.023219 2.294719 2.625136 2.752660 2.977838 3.040310 3.095923 3.177816 3.261420 3.285050 2.699841 2.479735 2.486770 2.580727 2.295619 1.937333 2.036716 2.062565 1.898502 2.179330 2.188794 2.173442 2.224952 2.359900 2.412275 2.258024 2.219026 2.264287 2.344544 2.462457 2.333780 2.379920 2.400478 2.380433 2.463925 2.443690 2.505651 2.568271 2.591213 2.623211 2.683636 2.672479 2.681907 2.704432 2.735448 3.053503 3.085984 2.878047 3.029916 2.832553 2.781576 2.995389 2.809876 2.674944 2.811839 3.073428 2.359408 2.349570 2.723863 2.138898 2.212461 2.061511 2.278789 2.043613 2.155530 2.367845 1.948643 2.049956 2.173134 2.444625 2.311100 2.546778 2.989760 3.026795 3.185059 3.224049 3.161023 3.253607 3.218595 3.188527 3.242744 3.119894 3.248615 3.129466 2.986351 2.993745 3.119086 3.071463 3.215665 3.087991 3.252537 3.085500 3.027104 3.250008 3.095612 3.120236 3.183372 3.126783 3.210416 3.368470 3.445820 3.360045 3.440087 3.379138 3.548188 3.231781 3.235154 3.205405 3.760780 3.705169 3.295824 3.826734 3.893989 3.811778 3.773612 4.037154 4.093271 3.719836 5.456173 16.531943 16.528390 16.528080 16.559197 16.538475 16.528002 16.530857 16.523982 16.538814 16.520844 16.521143 16.534818 16.545177 16.529691 16.531238 16.582692 16.564209 16.553015 16.547343 16.553020 16.541960 16.563980 16.539725 16.538868 16.553382 16.545222 16.532913 16.502966 16.513113 16.513169 34.676930 34.705927 34.764869 34.774324 34.778330 34.776353 34.811031 34.817302 34.837103 34.841145 57.399445 57.405570 57.380011 57.377073 105.845926 561.470780 561.570023 561.736222 561.750465 561.770224 561.776339 561.850995 561.874565 561.930686 561.948839 4.813245960027D+03 PT1393.900S 2018-04-10T10:24:49.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl O C C C C 0.238818 0.237282 0.238820 0.237281 0.252653 0.236910 0.252818 0.252659 0.252819 0.236909 -0.012425 -0.390047 -0.390050 -0.822221 -0.822227 0.00000 -100.74698 -100.74661 -100.74661 -100.74256 -100.74256 -18.88784 -10.13877 -10.13876 -10.11613 -10.11613 -9.22803 -9.22803 -9.22716 -9.22715 -9.22558 -9.22558 -9.22519 -9.22519 -9.22127 -9.22125 -7.05508 -7.05508 -7.05432 -7.05432 -7.05272 -7.05272 -7.05240 -7.05240 -7.04820 -7.04820 -7.03954 -7.03953 -7.03926 -7.03926 -7.03850 -7.03850 -7.03842 -7.03842 -7.03700 -7.03700 -7.03684 -7.03684 -7.03655 -7.03655 -7.03645 -7.03645 -7.03284 -7.03284 -7.03262 -7.03262 -1.08205 -0.91234 -0.88912 -0.84423 -0.83267 -0.79867 -0.79473 -0.79127 -0.78831 -0.78012 -0.77790 -0.72473 -0.66067 -0.60344 -0.54684 -0.52116 -0.50823 -0.50215 -0.47385 -0.47139 -0.45023 -0.44197 -0.43640 -0.42218 -0.38705 -0.35012 -0.34150 -0.34087 -0.33581 -0.32784 -0.32229 -0.32071 -0.31968 -0.31904 -0.31490 -0.31137 -0.31123 -0.30887 -0.29872 -0.29700 -0.29182 -0.28799 -0.28701 -0.28588 -0.28188 -0.27921 -0.11988 -0.11530 -0.11220 -0.11080 -0.10242 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5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 8 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 9 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 10 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 11 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|8 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|9 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|10 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ 0.74389 1.22394 0.97524 1.01047 1.10193 0.90364 1.80280 1.78688 1.79657 0.22695 0.22876 0.22762 0.92812 0.71961 0.84701 0.92052 0.62610 0.77698 0.74389 1.22394 0.97508 1.01092 1.09943 0.90551 1.80304 1.80205 1.78124 0.22701 0.22703 0.22949 0.93044 0.91860 0.64452 0.92952 0.90236 0.50206 0.74389 1.22394 0.97524 1.01047 1.10193 0.90364 1.80280 1.78688 1.79658 0.22695 0.22876 0.22762 0.92812 0.71958 0.84705 0.92052 0.62605 0.77703 0.74389 1.22394 0.97508 1.01092 1.09943 0.90551 1.80304 1.80205 1.78124 0.22701 0.22703 0.22949 0.93044 0.91861 0.64450 0.92952 0.90239 0.50204 0.74389 1.22394 0.97512 1.01089 1.10039 0.90323 1.80313 1.78675 1.79633 0.22686 0.22882 0.22767 0.93315 0.71756 0.84368 0.91444 0.61459 0.77725 0.74389 1.22394 0.97516 1.01070 1.10059 0.90401 1.78231 1.80087 1.80309 0.22931 0.22714 0.22692 0.65953 0.90315 0.93216 0.53177 0.86970 0.90933 0.74389 1.22394 0.97511 1.01090 1.09995 0.90396 1.80319 1.80208 1.78097 0.22689 0.22710 0.22942 0.93359 0.91817 0.64225 0.91862 0.90576 0.48863 0.74389 1.22394 0.97512 1.01089 1.10039 0.90323 1.80313 1.78675 1.79633 0.22686 0.22882 0.22766 0.93314 0.71752 0.84373 0.91444 0.61452 0.77732 0.74389 1.22394 0.97511 1.01090 1.09995 0.90396 1.80319 1.80208 1.78097 0.22689 0.22710 0.22942 0.93359 0.91820 0.64222 0.91863 0.90579 0.48859 0.74389 1.22394 0.97516 1.01070 1.10059 0.90401 1.78231 1.80087 1.80308 0.22931 0.22714 0.22692 0.65953 0.90316 0.93215 0.53177 0.86972 0.90931 1.13230 0.85937 0.94228 0.86655 0.95168 1.17721 1.31812 0.05138 0.34167 0.40301 1.17487 0.81382 0.73577 0.75079 0.76492 0.80583 0.78921 0.08820 0.12336 0.16273 1.17487 0.81382 0.73577 0.75079 0.76491 0.80583 0.78921 0.08820 0.12336 0.16273 1.17485 0.81369 0.70952 0.94284 0.80613 0.80097 0.77542 0.18067 0.15942 0.20642 1.17485 0.81369 0.70952 0.94284 0.80613 0.80096 0.77542 0.18067 0.15943 0.20641 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl O C C C C 0.152962 0.143892 0.152963 0.143892 0.172316 0.166437 0.165590 0.172316 0.165590 0.166437 -0.043578 -0.209490 -0.209489 -0.569918 -0.569919 0.00000 8.80721920e-07 -1.32822919e-01 -6.77444852e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -0.3376 0.0000 0.3376 -154.8139 -153.7498 -151.9416 0.0000 0.2173 -0.0001 -1.3122 -0.2480 1.5602 0.0000 0.2173 -0.0001 0.0062 2.9622 -0.0022 0.0020 -7.7900 -0.0020 0.0021 1.2824 -0.0011 2.3623 -4954.9634 -1722.0475 -1445.0832 -0.0041 69.1651 -0.0010 -0.0096 47.6155 -0.0078 -1145.3739 -1101.7616 -523.7901 -0.0016 15.3211 0.0002 0 -4827.0461869 9.228E-9 2.226E-4 -0.9755578,-0.1844185,1.1599763,-0.0000113,0.1615841,-0.0000895 C01 [X(C4Cl10O1)] 0.0000009 -0.1328229 -0.0000068 @ -0.000078438 -0.000014208 0.000044315 0.000138559 -0.000081714 0.000244022 0.000077843 -0.000014581 -0.000044904 -0.000138048 -0.000081037 -0.000244240 -0.000072776 0.000043894 0.000009575 -0.000416005 0.000118041 -0.000087347 -0.000056670 0.000004728 -0.000067851 0.000072524 0.000043589 -0.000009948 0.000057006 0.000005325 0.000067791 0.000416056 0.000117649 0.000088204 -0.000000092 -0.000395958 0.000000720 -0.000372180 0.000308068 -0.000326963 0.000372243 0.000308469 0.000326533 0.000565865 -0.000180969 0.000197961 -0.000565888 -0.000181295 -0.000197868 418.5721999999999 AuxInfo=1/0/N:14,15,12,13,5,6,7,8,9,10,1,2,3,4,11/E:(1,2)(3,4)(5,6,7,8,9,10)(11,12,13,14)/rA:15ClClClClClClClClClClOCCCC/rB:;;;;;;;;;;s1s2s11;s3s4s11;s5s6s7s12;s8s9s10s13;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000292095 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C4Cl10O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 418.5721999999999 0 1 AuxInfo=1/0/N:14,15,12,13,5,6,7,8,9,10,1,2,3,4,11/E:(1,2)(3,4)(5,6,7,8,9,10)(11,12,13,14)/rA:15ClClClClClClClClClClOCCCC/rB:;;;;;;;;;;s1s2s11;s3s4s11;s5s6s7s12;s8s9s10s13;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20410.inp" -scrdir="/scratch/" chk=000292095-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 000292095 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 35 35 35 35 35 35 35 35 35 16 12 12 12 12 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 3 3 3 3 3 3 3 3 3 3 0 0 0 0 0 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| 0.000596 0.000226 0.006429 0.002391 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.460622e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2722.2986972763 230 480 230 101 101 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 0 418.5721999999999 AuxInfo=1/0/N:14,15,12,13,5,6,7,8,9,10,1,2,3,4,11/E:(1,2)(3,4)(5,6,7,8,9,10)(11,12,13,14)/rA:15ClClClClClClClClClClOCCCC/rB:;;;;;;;;;;s1s2s11;s3s4s11;s5s6s7s12;s8s9s10s13;/rC:;;;;;;;;;;;;;;; 0.000000 3.021210 0.000000 3.473073 3.418286 0.000000 3.418281 4.987107 3.021208 0.000000 4.504705 3.354302 5.501180 5.477918 0.000000 3.335486 3.338324 5.971522 5.970551 3.013485 0.000000 3.340037 4.507032 5.525760 4.099917 3.011833 3.018202 0.000000 5.501164 5.477858 4.504705 3.354355 4.430064 6.524089 4.458905 0.000000 5.525780 4.099948 3.339986 4.507031 4.459038 6.518049 5.789102 3.011832 0.000000 5.971520 5.970597 3.335538 3.338274 6.524151 8.075495 6.517942 3.013483 3.018203 0.000000 2.770621 2.715771 2.770621 2.715770 2.989159 4.040196 3.035812 2.989118 3.035857 4.040195 0.000000 1.865134 1.874303 3.251016 3.551194 2.811668 2.818278 2.803134 4.354466 4.107618 5.328203 1.420172 0.000000 3.251015 3.551195 1.865133 1.874304 4.354511 5.328194 4.107573 2.811669 2.803133 2.818279 1.420171 2.557105 0.000000 2.823930 2.828761 4.781731 4.488184 1.851295 1.846597 1.853400 4.677783 4.954412 6.389409 2.378710 1.579032 3.748488 0.000000 4.781731 4.488188 2.823930 2.828761 4.677846 6.389417 4.954339 1.851295 1.853400 1.846597 2.378710 3.748490 1.579032 4.658345 0.000000 C4Cl10O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 418.5721999999999 AuxInfo=1/0/N:14,15,12,13,5,6,7,8,9,10,1,2,3,4,11/E:(1,2)(3,4)(5,6,7,8,9,10)(11,12,13,14)/rA:15ClClClClClClClClClClOCCCC/rB:;;;;;;;;;;s1s2s11;s3s4s11;s5s6s7s12;s8s9s10s13;/rC:;;;;;;;;;;;;;;; 0.3576452 0.1752035 0.1688872 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= 8515 NPrTT= 36890 LenC2= 6357 LenP2D= 17212. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 5.97D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 224 224 224 224 224 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -4826.81367981519 -4826.87799865293 -0.064318837742 -4826.91141213676 -0.033413483834 -4827.01500987509 -0.103597738330 -4827.03987315942 -0.024863284330 -4827.04571910572 -0.005845946293 -4827.04587316381 -0.000154058094 -4827.04588854817 -0.000015384364 -4827.04617434375 -0.000285795577 -4827.04617554085 -0.000001197095 -4827.04617514949 0.000000391351 -4827.04617584180 -0.000000692301 -4827.04617589466 -0.000000052868 -4827.04617589529 -0.000000000623 -4827.04617589537 -0.000000000086 -4827.04617589548 -0.000000000106 -4827.04617590 16 4.813245985655e+03 -1.690574056440e+04 4.543149705573e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206375. IVT= 180400 IEndB= 180400 NGot= 402653184 MDV= 49609890 LenX= 49609890 LenY= 49556549 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= 26565 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= 402652800 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359031229. 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= 26565 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= 2.71D-14 2.08D-09 XBig12= 2.99D+02 4.48D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.71D-14 2.08D-09 XBig12= 7.12D+01 1.35D+00. 45 vectors produced by pass 2 Test12= 2.71D-14 2.08D-09 XBig12= 1.03D+00 1.17D-01. 45 vectors produced by pass 3 Test12= 2.71D-14 2.08D-09 XBig12= 3.46D-03 6.67D-03. 45 vectors produced by pass 4 Test12= 2.71D-14 2.08D-09 XBig12= 7.29D-06 3.46D-04. 30 vectors produced by pass 5 Test12= 2.71D-14 2.08D-09 XBig12= 6.29D-09 7.43D-06. 3 vectors produced by pass 6 Test12= 2.71D-14 2.08D-09 XBig12= 1.50D-12 1.33D-07. 2 vectors produced by pass 7 Test12= 2.71D-14 2.08D-09 XBig12= 1.19D-15 6.90D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 260 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 138.413 0.000 131.428 7.943 0.000 153.205 210.211 0.000 255.832 21.525 0.000 340.789 (Enter /mnt/data/applications/G09/g09/l716.exe) PT895.900S 2018-04-10T10:28:43.000+02:00 -100.74933 -100.74933 -100.74853 -100.74853 -100.74698 -100.74698 -100.74661 -100.74661 -100.74256 -100.74256 -18.88784 -10.13877 -10.13876 -10.11614 -10.11613 -9.22804 -9.22804 -9.22716 -9.22715 -9.22558 -9.22558 -9.22519 -9.22519 -9.22127 -9.22125 -7.05509 -7.05509 -7.05432 -7.05432 -7.05272 -7.05272 -7.05240 -7.05240 -7.04820 -7.04820 -7.03954 -7.03953 -7.03927 -7.03926 -7.03850 -7.03850 -7.03843 -7.03843 -7.03700 -7.03700 -7.03684 -7.03684 -7.03656 -7.03655 -7.03645 -7.03645 -7.03284 -7.03284 -7.03262 -7.03262 -1.08205 -0.91235 -0.88913 -0.84424 -0.83268 -0.79868 -0.79474 -0.79127 -0.78831 -0.78012 -0.77790 -0.72474 -0.66067 -0.60344 -0.54685 -0.52116 -0.50823 -0.50215 -0.47386 -0.47139 -0.45023 -0.44197 -0.43640 -0.42218 -0.38705 -0.35012 -0.34150 -0.34087 -0.33581 -0.32784 -0.32229 -0.32071 -0.31968 -0.31904 -0.31490 -0.31138 -0.31123 -0.30888 -0.29873 -0.29700 -0.29183 -0.28799 -0.28701 -0.28588 -0.28189 -0.27921 -0.11988 -0.11530 -0.11220 -0.11081 -0.10242 -0.09435 -0.07794 -0.05767 -0.02920 -0.00831 0.03178 0.06006 0.06563 0.13802 0.25574 0.25860 0.27746 0.29031 0.30621 0.31550 0.31669 0.32147 0.32866 0.34045 0.38661 0.39740 0.42183 0.51107 0.52652 0.52721 0.52975 0.53170 0.55794 0.56024 0.56707 0.57449 0.57739 0.58278 0.58314 0.61102 0.63070 0.64007 0.64084 0.64319 0.65339 0.66859 0.67181 0.68201 0.68760 0.70038 0.70182 0.71435 0.72784 0.73051 0.75112 0.77246 0.78907 0.80034 0.80622 0.83711 0.86071 0.86530 0.88798 0.90854 0.92109 0.94217 0.96864 0.97458 1.04297 1.04378 1.05254 1.06419 1.22146 1.63013 5.77422 5.79020 5.79120 5.80883 5.81238 5.81318 5.81834 5.82602 5.82636 5.83271 5.83481 5.84911 5.85821 5.86041 5.86052 5.86766 5.86894 5.87315 5.87582 5.88014 5.88309 5.88594 5.89328 5.89620 5.89776 5.90115 5.91223 5.94147 5.94442 5.97678 8.40042 8.48499 8.62678 8.63474 8.65333 8.65549 8.71435 8.73309 8.77848 8.79472 22.29660 22.34965 22.43949 22.45859 41.44621 217.25551 217.34629 217.50013 217.50957 217.53030 217.53334 217.60277 217.62292 217.67415 217.69309 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl O C C C C 0.152882 0.143818 0.152882 0.143817 0.172295 0.166429 0.165555 0.172294 0.165555 0.166429 -0.043713 -0.209263 -0.209262 -0.569859 -0.569860 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl O C C C C 0.152882 0.143818 0.152882 0.143817 0.172295 0.166429 0.165555 0.172294 0.165555 0.166429 -0.043713 -0.209263 -0.209262 -0.569859 -0.569860 0.00000 3.79736252e-06 -1.32785560e-01 4.34043410e-06 1.38413312e+02 -3.01006998e-05 1.31428422e+02 7.94293559e+00 1.64924129e-04 1.53205228e+02 -13.8290 -7.0374 -3.9628 -0.0027 -0.0022 -0.0021 29.5343 39.6773 54.0179 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 29.5320 39.6755 54.0179 72.7702 85.4709 139.3410 148.6360 151.9932 153.8896 176.6617 186.0354 187.0300 206.2980 207.6652 223.5871 246.4034 263.7953 273.4743 299.3153 305.5922 313.7868 330.4881 362.5649 376.4786 403.2447 490.8343 512.2586 647.5071 668.5396 707.1124 709.7359 749.6011 754.2973 765.8022 768.7955 901.2553 953.7912 1035.8627 1039.4053 34.1756 32.6703 33.0225 33.2008 30.9895 30.6356 32.6306 34.5790 34.2791 33.6135 34.4294 34.1129 34.6961 34.8467 31.5655 31.1396 29.8116 30.2729 31.3034 31.2269 32.4503 32.0129 28.6593 32.7077 19.9690 16.1544 18.4081 13.5523 13.2907 13.2765 13.4230 12.7607 12.3391 12.4136 12.2818 12.4781 12.6101 13.6460 12.0427 0.0176 0.0303 0.0568 0.1036 0.1334 0.3505 0.4247 0.4707 0.4783 0.6181 0.7021 0.7031 0.8700 0.8854 0.9297 1.1139 1.2223 1.3339 1.6523 1.7182 1.8825 2.0601 2.2197 2.7314 1.9131 2.2930 2.8460 3.3477 3.4999 3.9112 3.9838 4.2246 4.1364 4.2892 4.2770 5.9716 6.7589 8.6270 7.6655 0.0008 0.0652 0.0057 0.0111 0.1216 0.3022 0.0038 0.2252 1.2022 0.0067 0.8469 0.0282 0.5926 0.0078 0.0228 0.0019 0.9224 0.0098 0.2408 0.0030 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