Gaussian 09 GINC-KIMIK2123 CBGUSER 000052413 EM64L-G09RevD.01 18-May-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 127.5053 0 1 AuxInfo=1/0/N:7,6,5,8,4,1,2,3/CRV:4.3,8.1/rA:17ClOO1CCCCC3HHHHHHHHH/rB:;;s1;s4;s4;s5;s2s3s4;s5;s5;s6;s6;s6;s7;s7;s7;s2;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28332.inp" -scrdir="/scratch/" chk=000052413.chk nprocshared=8 mem=31GB #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 000052413 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 4 8 17 8 5 6 8 7 9 10 11 12 13 14 15 16 1.8079 1.3599 0.981 1.2251 1.5426 1.5309 1.5335 1.5249 1.0979 1.0977 1.0962 1.096 1.0957 1.0952 1.0941 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 1 1 1 5 5 6 4 4 4 7 7 9 4 4 4 11 11 12 5 5 5 14 14 15 2 2 3 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 17 5 6 8 6 8 8 7 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 3 4 4 111.8441 109.3101 107.2867 106.4903 113.464 109.6252 110.3994 115.6133 109.2974 109.2631 108.2776 107.9663 105.9896 111.4743 110.9543 111.4069 107.0756 108.2681 107.4638 109.6391 111.6776 112.0614 107.4708 107.2464 108.5439 121.5221 113.0778 125.3953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 1 1 1 6 6 6 8 8 8 1 1 1 5 5 5 8 8 8 1 1 5 5 6 6 4 4 4 9 9 9 10 10 10 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 3 4 7 9 10 7 9 10 7 9 10 11 12 13 11 12 13 11 12 13 2 3 2 3 2 3 14 15 16 14 15 16 14 15 16 0.2397 179.4811 58.0899 -64.3466 -179.9116 177.7822 55.3458 -60.2193 -58.2865 179.277 63.712 -61.882 178.8738 59.1844 177.2789 58.0348 -61.6546 53.7702 -65.474 174.8366 176.9376 -3.8557 -64.9182 114.2885 60.7875 -120.0058 177.4771 58.4731 -63.5571 -59.5462 -178.5502 59.4195 54.7888 -64.2152 173.7546 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 89 102 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 17 17 17 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= 2485 NPrTT= 12129 LenC2= 2420 LenP2D= 8591. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 4.61D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00304 0.00329 0.00343 0.00427 0.02215 0.03528 0.04497 0.04616 0.04796 0.05436 0.05588 0.05667 0.05757 0.07263 0.08462 0.08646 0.12475 0.14545 0.15585 0.15988 0.16012 0.16025 0.16079 0.16378 0.18706 0.19170 0.19641 0.22556 0.24534 0.25142 0.27657 0.28344 0.29584 0.31632 0.33692 0.33984 0.34102 0.34155 0.34163 0.34296 0.34486 0.34576 0.46708 0.51038 0.88094 RFO step: Lambda=-2.35004603D-07. 1 2 0.00105588 0.00000069 0.00000054 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 3.60520 2.66482 1.88096 2.34786 2.92959 2.91221 2.90812 2.91189 2.08988 2.09312 2.08354 2.08650 2.08409 2.08717 2.08897 2.08529 1.89918 1.88658 1.86608 1.87127 1.96120 1.93659 1.93771 2.01174 1.86927 1.85969 1.92409 1.91829 1.87492 1.94131 1.91226 1.91229 1.89932 1.89257 1.90566 1.92050 1.94911 1.93750 1.87854 1.89000 1.88611 2.12880 1.89246 2.26190 0.00047 3.13531 1.10918 -1.03857 -3.04094 -3.11899 1.01644 -0.98593 -0.93800 -3.08575 1.19507 -1.01027 -3.11091 1.08197 -3.07740 1.10515 -0.98516 1.02540 -1.07523 3.11764 3.11015 -0.03887 -1.11652 2.01764 1.07766 -2.07136 -3.12220 1.07590 -1.03024 -1.00385 -3.08893 1.08811 1.05967 -1.02541 -3.13155 -0.00001 -0.00012 0.00004 -0.00011 -0.00007 -0.00020 0.00006 -0.00010 -0.00003 0.00001 -0.00003 0.00001 -0.00001 -0.00003 -0.00002 -0.00003 0.00006 0.00005 -0.00002 0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00001 0.00003 0.00001 -0.00003 0.00000 -0.00002 -0.00001 -0.00003 0.00001 0.00002 0.00002 -0.00003 -0.00002 -0.00002 0.00003 0.00003 0.00003 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 0.00003 0.00003 0.00001 -0.00001 -0.00001 -0.00003 0.00002 0.00002 0.00001 -0.00003 -0.00003 -0.00003 0.00001 0.00001 0.00001 -0.00003 -0.00003 0.00003 0.00003 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00008 -0.00011 0.00003 0.00000 0.00007 -0.00002 -0.00011 -0.00011 -0.00005 -0.00004 -0.00006 -0.00005 -0.00003 -0.00007 -0.00003 -0.00004 -0.00001 0.00014 0.00001 0.00001 -0.00010 -0.00001 -0.00003 0.00001 -0.00008 -0.00008 0.00001 0.00004 0.00010 -0.00006 -0.00008 -0.00010 0.00011 0.00001 0.00013 0.00001 0.00003 -0.00010 0.00003 0.00009 -0.00005 -0.00013 0.00010 0.00003 0.00000 0.00000 0.00065 0.00069 0.00065 0.00069 0.00073 0.00069 0.00057 0.00061 0.00056 0.00022 0.00019 0.00013 0.00011 0.00007 0.00002 0.00022 0.00018 0.00013 0.00001 0.00002 0.00017 0.00018 0.00001 0.00002 -0.00067 -0.00073 -0.00062 -0.00076 -0.00082 -0.00071 -0.00061 -0.00066 -0.00055 -0.00019 -0.00018 -0.00001 -0.00012 -0.00037 -0.00057 0.00040 -0.00016 -0.00002 0.00009 0.00001 0.00010 0.00001 0.00004 -0.00002 -0.00001 0.00042 0.00039 0.00006 0.00015 0.00004 -0.00027 -0.00034 -0.00013 0.00028 0.00043 -0.00008 -0.00034 -0.00013 -0.00002 0.00014 0.00004 -0.00014 0.00009 -0.00012 -0.00020 -0.00019 0.00006 0.00015 -0.00004 0.00023 0.00012 0.00005 -0.00017 0.00007 0.00002 0.00065 0.00063 0.00044 0.00099 0.00098 0.00079 0.00038 0.00036 0.00017 -0.00071 -0.00062 -0.00059 -0.00125 -0.00115 -0.00112 -0.00067 -0.00058 -0.00054 -0.00054 -0.00060 -0.00013 -0.00019 -0.00052 -0.00058 0.00187 0.00194 0.00174 0.00208 0.00214 0.00194 0.00166 0.00173 0.00153 -0.00027 -0.00029 0.00002 -0.00011 -0.00029 -0.00059 0.00028 -0.00027 -0.00006 0.00005 -0.00005 0.00004 -0.00002 -0.00003 -0.00005 -0.00006 0.00041 0.00052 0.00007 0.00016 -0.00006 -0.00028 -0.00037 -0.00012 0.00020 0.00035 -0.00007 -0.00030 -0.00002 -0.00008 0.00006 -0.00006 -0.00003 0.00010 0.00002 -0.00019 -0.00016 -0.00004 0.00018 0.00005 0.00018 -0.00001 0.00015 -0.00014 0.00007 0.00002 0.00130 0.00132 0.00109 0.00168 0.00171 0.00148 0.00095 0.00097 0.00074 -0.00049 -0.00043 -0.00045 -0.00114 -0.00108 -0.00110 -0.00045 -0.00039 -0.00041 -0.00053 -0.00058 0.00004 -0.00001 -0.00051 -0.00056 0.00120 0.00121 0.00112 0.00132 0.00132 0.00123 0.00106 0.00107 0.00098 3.60492 2.66453 1.88098 2.34775 2.92930 2.91162 2.90840 2.91162 2.08982 2.09317 2.08349 2.08654 2.08408 2.08714 2.08892 2.08524 1.89959 1.88710 1.86615 1.87143 1.96114 1.93632 1.93734 2.01161 1.86947 1.86004 1.92402 1.91799 1.87490 1.94123 1.91231 1.91223 1.89929 1.89267 1.90568 1.92032 1.94895 1.93746 1.87872 1.89005 1.88629 2.12879 1.89261 2.26177 0.00054 3.13533 1.11048 -1.03725 -3.03985 -3.11731 1.01815 -0.98445 -0.93705 -3.08478 1.19580 -1.01076 -3.11134 1.08151 -3.07853 1.10407 -0.98626 1.02496 -1.07562 3.11723 3.10962 -0.03946 -1.11648 2.01763 1.07715 -2.07193 -3.12100 1.07711 -1.02912 -1.00253 -3.08761 1.08935 1.06073 -1.02435 -3.13058 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000198 0.000039 0.004304 0.001056 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.096975e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 4 8 17 8 5 6 8 7 9 10 11 12 13 14 15 16 1.9078 1.4102 0.9954 1.2424 1.5503 1.5411 1.5389 1.5409 1.1059 1.1076 1.1026 1.1041 1.1029 1.1045 1.1054 1.1035 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 8 1 1 1 5 5 6 4 4 4 7 7 9 4 4 4 11 11 12 5 5 5 14 14 15 2 2 3 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 17 5 6 8 6 8 8 7 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 3 4 4 108.8152 108.093 106.9186 107.2156 112.3683 110.9586 111.0224 115.264 107.1012 106.5524 110.2423 109.9101 107.4252 111.2291 109.5642 109.5662 108.8231 108.4364 109.1862 110.0367 111.6758 111.0105 107.6327 108.2891 108.0663 121.971 108.43 129.5976 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 17 17 1 1 1 6 6 6 8 8 8 1 1 1 5 5 5 8 8 8 1 1 5 5 6 6 4 4 4 9 9 9 10 10 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 3 4 7 9 10 7 9 10 7 9 10 11 12 13 11 12 13 11 12 13 2 3 2 3 2 3 14 15 16 14 15 16 14 15 0.0267 179.6402 63.5515 -59.5059 -174.233 -178.7051 58.2376 -56.4896 -53.7432 -176.8005 68.4723 -57.8844 -178.2419 61.9922 -176.3218 63.3207 -56.4452 58.7513 -61.6062 178.6279 178.1983 -2.2272 -63.9721 115.6024 61.7451 -118.6804 -178.8888 61.6446 -59.0282 -57.5164 -176.9829 62.3442 60.7147 -58.7519 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 127.5053 AuxInfo=1/0/N:7,6,5,8,4,1,2,3/CRV:4.3,8.1/rA:17ClOO1CCCCC3HHHHHHHHH/rB:;;s1;s4;s4;s5;s2s3s4;s5;s5;s6;s6;s6;s7;s7;s7;s2;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.944154 0.000000 2.853928 2.256603 0.000000 1.807913 2.415689 2.455382 0.000000 2.737236 2.969052 3.453464 1.542562 0.000000 2.693918 2.938120 3.492833 1.530926 2.569794 0.000000 3.187374 3.606946 3.578305 2.595845 1.524868 3.952910 0.000000 2.682164 1.359854 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0.21210 -0.41507 0.34209 -0.29823 0.07540 0.41031 0.25807 0.81131 0.68299 -0.16486 -0.24906 0.05017 0.03971 -0.33600 -0.07969 0.02210 -0.06597 0.11520 0.01141 -0.21735 -0.42020 0.77696 -0.94133 -0.12628 -0.97470 -0.39879 -0.70891 0.95244 -1.37613 0.87479 -0.03879 0.86285 1.00142 0.18905 -0.19057 -0.19371 0.17377 0.05797 -0.06656 0.10290 -0.08753 -0.02146 0.06920 0.09816 -0.07077 0.09734 0.00381 -0.01737 -0.01684 0.00000 0.00033 -0.00002 0.00035 0.00002 0.00000 0.00001 -0.00005 0.00012 -0.00003 -0.00001 0.00006 0.09320 -0.08958 -0.02350 0.04082 -0.05260 0.15078 -0.09367 0.13972 0.02942 0.00428 -0.06149 -0.06416 0.04393 0.01938 0.06792 0.04040 -0.09361 -0.02142 0.02173 0.00932 -0.00018 -0.03310 0.00991 -0.00815 -0.00013 -0.09456 0.16937 -0.00065 0.06233 0.04275 -0.04117 -0.03027 -0.00574 -0.00992 -0.04564 -0.03396 0.03406 -0.00267 -0.01383 0.05975 -0.07202 -0.00433 -0.02523 -0.03631 0.03065 -0.01042 0.01954 0.01492 0.01217 -0.02093 -0.08542 0.15708 0.05648 0.10645 0.06357 -0.00968 -0.22326 0.11554 0.20314 -0.00105 -0.02341 -0.22179 0.00696 0.52293 -0.21888 0.33779 -0.24981 -0.50835 0.55354 -0.13685 0.46868 -0.27233 -0.23074 0.04169 0.02684 0.30648 -0.40227 0.28081 0.17792 0.04403 -0.48472 -0.41314 0.01007 0.00411 -0.00271 -0.00745 -0.01160 -0.00781 -0.00127 0.00130 -0.00043 -0.02645 0.01093 -0.00175 0.00005 0.00029 -0.00007 -0.00046 0.00187 0.00024 0.00031 0.00024 0.00136 0.00037 0.00007 -0.00002 0.00702 0.00573 -0.02031 0.01287 -0.01797 0.06447 -0.04435 0.07104 0.03911 -0.00126 -0.01772 -0.03521 0.03730 -0.00374 0.04481 0.01812 -0.08315 -0.01568 0.00914 0.01506 -0.00049 -0.04812 0.01463 0.00769 -0.00435 -0.49265 1.23900 -0.11591 0.57743 0.41657 -0.30839 -0.18255 0.18206 -0.25702 -0.16385 -0.29676 0.15977 0.10861 -0.02128 0.62125 -0.37133 0.15309 -0.28455 -0.11665 0.09266 0.20784 -0.14748 0.21503 0.56869 -0.68744 -0.26756 0.03965 -0.06003 0.39104 0.01440 0.09388 -0.15934 0.08394 0.03397 -0.00690 -0.27150 0.71319 -0.07745 -1.33648 0.61815 -0.84442 0.22320 0.54212 -0.92762 -0.51014 -0.10360 0.51971 -0.04090 -0.41306 -0.19636 0.10575 -0.60459 0.18608 0.11701 -0.06580 0.33966 0.36123 -0.02334 -0.04409 -0.02343 -0.09972 -0.01574 0.06796 -0.03328 0.04733 0.02796 0.00045 -0.00294 -0.02005 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 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 H 1S 2S 10 H 1S 2S 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 H 1S|2S|10 H 1S|2S|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 0.74382 1.22404 0.97414 1.01137 1.08171 0.93397 1.80083 1.79999 1.78762 0.22748 0.22757 0.22869 0.89923 0.88821 0.72983 0.90799 0.89640 0.62218 1.13226 0.85947 0.94858 0.86791 1.11149 1.18479 1.18566 0.32026 0.40986 0.38648 1.13251 0.85916 0.97845 0.83507 1.18116 1.09735 1.11259 0.37216 0.37278 0.24656 1.17446 0.81386 0.72520 0.68831 0.87238 0.88698 0.78494 0.10193 0.07297 0.03735 1.17427 0.81423 0.72626 0.60351 0.88539 0.88442 0.90227 0.15284 0.07364 0.14580 1.17421 0.81428 0.72618 0.68521 0.94054 0.87910 0.90600 0.22010 0.15605 0.16731 1.17419 0.81434 0.72409 0.68488 0.92629 0.88759 0.91738 0.21432 0.15709 0.18656 1.17459 0.81390 0.80751 0.19219 0.85341 0.78147 0.82283 0.12013 0.15715 0.08266 0.51453 0.25109 0.51342 0.25819 0.51089 0.24551 0.51007 0.25406 0.51029 0.24605 0.51417 0.26698 0.51577 0.25610 0.51145 0.24886 0.47502 0.13533 0.0648 -0.7280 3.3608 3.4393 -50.6883 -52.5285 -60.7560 -1.0156 2.2496 0.5888 3.9693 2.1291 -6.0984 -1.0156 2.2496 0.5888 39.9608 -25.7169 23.6520 15.8161 -17.4258 16.5939 1.6639 -5.3691 11.4836 -4.5466 -490.7846 -478.2413 -392.9633 -19.0039 -6.3565 -3.5647 24.4492 -16.1685 19.7466 -150.0434 -161.6753 -145.8885 -3.8736 -6.0663 2.9629 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 127.5053 AuxInfo=1/0/N:7,6,5,8,4,1,2,3/CRV:4.3,8.1/rA:17ClOO1CCCCC3HHHHHHHHH/rB:;;s1;s4;s4;s5;s2s3s4;s5;s5;s6;s6;s6;s7;s7;s7;s2;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.059980 0.000000 3.022344 2.321114 0.000000 1.907787 2.393522 2.519775 0.000000 2.807136 2.938311 3.540537 1.550272 0.000000 2.779522 2.911396 3.552905 1.541073 2.568390 0.000000 3.289627 3.544077 3.642734 2.610898 1.540906 3.968915 0.000000 2.783123 1.410162 1.242434 1.538910 2.545251 2.538636 3.040894 0.000000 2.924265 3.932860 4.443016 2.152839 1.105917 2.761075 2.185557 3.478656 0.000000 3.780275 2.637898 3.954147 2.146760 1.107630 2.738845 2.182588 2.812676 1.784249 0.000000 2.936099 3.297270 3.529768 2.195690 3.529103 1.102563 4.796131 2.792833 3.755286 3.767649 0.000000 3.780346 2.590224 3.932547 2.175678 2.837637 1.104129 4.267809 2.791096 3.159471 2.553011 1.794521 0.000000 2.951125 3.911534 4.477554 2.174754 2.782117 1.102854 4.242327 3.491669 2.516566 3.045471 1.789144 1.798819 0.000000 4.244721 4.342579 4.709061 3.551423 2.181857 4.748980 1.104484 4.058459 2.509164 2.525489 5.676697 4.930690 4.877281 0.000000 3.763056 3.089193 3.169613 2.910210 2.203331 4.321917 1.105433 2.743879 3.114201 2.538121 5.043749 4.491169 4.831605 1.783687 0.000000 2.848877 4.223291 3.709307 2.879391 2.193487 4.310833 1.103490 3.381354 2.554247 3.105583 5.001020 4.844682 4.498988 1.789557 1.787807 0.000000 4.753110 0.995360 2.391654 3.269325 3.830556 3.813414 4.186753 1.970959 4.868463 3.533343 4.031119 3.479385 4.853910 4.973245 3.511237 4.824844 0.000000 1.8034142 1.4368516 1.2898207 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= 105 105 105 105 105 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 2485 NPrTT= 12129 LenC2= 2414 LenP2D= 8556. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 4.89D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 105 105 105 105 105 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -805.679956429248 -805.668251321667 0.011705107581 -805.836486509851 -0.168235188184 -805.653763149800 0.182723360052 -805.903331565973 -0.249568416174 -805.925618077490 -0.022286511517 -805.925896571726 -0.000278494236 -805.925929083080 -0.000032511354 -805.925931963910 -0.000002880830 -805.926020476742 -0.000088512832 -805.926020654143 -0.000000177401 -805.926020610541 0.000000043601 -805.926020698038 -0.000000087497 -805.926020715729 -0.000000017691 -805.926020715848 -0.000000000118 -805.926020715874 -0.000000000026 -805.926020715860 0.000000000013 -805.926020716 17 8.034414391058e+02 -2.864057287759e+03 7.739116767791e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17080820. IVT= 53776 IEndB= 53776 NGot= 4160749568 MDV= 4144612837 LenX= 4144612837 LenY= 4144601160 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.55023992e-02 -2.86426520e-01 1.32222728e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.014355204 0.013901181 -0.028490268 -0.003625116 -0.000675678 0.034285906 0.015654171 -0.007528108 -0.032114566 0.007613450 -0.009244830 0.024104790 -0.004998224 -0.000241478 0.004449952 0.002618170 0.001497414 0.007877792 -0.001454710 -0.003190557 -0.002090890 -0.012484806 0.008418302 -0.002751655 -0.002468925 0.007134748 0.000351171 0.006148044 0.001062046 0.005413003 0.002337616 0.002731816 -0.003831065 0.001642566 -0.004280260 0.004856541 -0.005103257 0.001619419 -0.001865906 -0.003923934 -0.003774753 0.003557930 0.005115790 -0.004770596 -0.002855879 -0.000807121 0.002448429 -0.006007548 0.008091489 -0.005107095 -0.004889308 0.034285906 0.010205675 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -805.933948127410 -805.933973422716 -0.000025295306 -805.933972857210 0.000000565507 -805.933973560829 -0.000000703620 -805.933973591585 -0.000000030756 -805.933973595322 -0.000000003737 -805.933973596023 -0.000000000700 -805.933973596038 -0.000000000015 -805.933973596037 0.000000000001 -805.933973596 9 8.029720024536e+02 -2.846179549604e+03 7.652782478593e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17080404. IVT= 53776 IEndB= 53776 NGot= 4160749568 MDV= 4144612837 LenX= 4144612837 LenY= 4144601160 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -100.685365 -18.824394 -18.782602 -10.052802 -9.994284 -9.918731 -9.909705 -9.890957 -9.164235 -6.990060 -6.976353 -6.976164 -1.031278 -0.952175 -0.795886 -0.707548 -0.677742 -0.621611 -0.577231 -0.525378 -0.444557 -0.435193 -0.430441 -0.404046 -0.392385 -0.378092 -0.365636 -0.346801 -0.339374 -0.322170 -0.315501 -0.308478 -0.289737 -0.255101 -0.252953 -0.243256 -0.066876 -0.040528 0.028655 0.088345 0.094923 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10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 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 H 1S 2S 10 H 1S 2S 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 H 1S|2S|10 H 1S|2S|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 0.74384 1.22402 0.97433 1.01163 1.08233 0.93438 1.80003 1.79920 1.78809 0.22787 0.22797 0.22904 0.88513 0.87404 0.73081 0.91975 0.90924 0.67632 1.13237 0.85938 0.95288 0.89361 1.11135 1.17790 1.15289 0.34272 0.42017 0.38786 1.13256 0.85910 0.98265 0.84457 1.16505 1.09816 1.10597 0.36399 0.37510 0.25743 1.17460 0.81383 0.72836 0.70115 0.85869 0.87228 0.75274 0.09307 0.06052 0.07114 1.17431 0.81424 0.72682 0.61488 0.87775 0.88018 0.89537 0.14558 0.06653 0.14059 1.17424 0.81430 0.72641 0.69451 0.93850 0.87738 0.89588 0.21181 0.15617 0.16320 1.17423 0.81437 0.72310 0.69683 0.92056 0.87876 0.91299 0.21153 0.15451 0.19391 1.17469 0.81388 0.80854 0.23310 0.84075 0.76711 0.80753 0.11962 0.15670 0.07082 0.51077 0.25776 0.50878 0.26717 0.50775 0.24741 0.50562 0.25703 0.50758 0.25419 0.51012 0.27215 0.51112 0.26573 0.50700 0.25420 0.47136 0.14197 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl O O C C C C C H H H H H H H H H -0.038002 -0.431136 -0.184584 -0.126383 -0.336256 -0.652417 -0.680785 0.207253 0.231475 0.224057 0.244847 0.237353 0.238227 0.217724 0.223156 0.238800 0.386671 0.00000 2.20924743e-02 -3.14653722e-01 1.35947327e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0562 -0.7998 3.4554 3.5472 -51.4324 -52.8746 -60.9959 -0.7720 2.0839 1.0492 3.6686 2.2264 -5.8949 -0.7720 2.0839 1.0492 40.9225 -29.0445 27.0492 16.9286 -18.0287 17.9055 2.8199 -6.5369 12.3382 -4.9095 -507.1846 -498.9445 -413.4551 -9.8068 -9.9006 4.7299 31.4025 -17.4724 27.4911 -155.2782 -166.9289 -153.3685 -1.0826 -7.0139 5.0405 0 -805.9339736 5.145E-9 5.554E-5 2.7274775,1.6552668,-4.3827443,-0.5739806,1.5493008,0.7800821 C01 [X(C5H9Cl1O2)] 0.0220925 -0.3146537 1.3594733 @ 0.000039356 0.000023045 0.000002079 -0.000053201 0.000056336 -0.000136495 -0.000028577 0.000003348 0.000112819 -0.000184854 0.000161534 0.000001217 0.000055326 0.000018974 -0.000018064 0.000002487 -0.000107103 -0.000083371 0.000011645 -0.000010839 0.000010662 0.000106707 -0.000073302 0.000064816 0.000014583 -0.000029570 -0.000018448 -0.000014026 -0.000028984 0.000007552 -0.000018485 -0.000035055 -0.000003105 -0.000003316 -0.000007919 -0.000000263 -0.000005818 -0.000015751 -0.000031070 0.000013960 0.000039967 0.000001785 0.000003168 0.000023481 0.000023703 0.000024797 0.000008542 0.000029906 0.000036247 -0.000026703 0.000036275 127.5053 AuxInfo=1/0/N:7,6,5,8,4,1,2,3/CRV:4.3,8.1/rA:17ClOO1CCCCC3HHHHHHHHH/rB:;;s1;s4;s4;s5;s2s3s4;s5;s5;s6;s6;s6;s7;s7;s7;s2;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000052413 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C5H9ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 127.5053 0 1 AuxInfo=1/0/N:7,6,5,8,4,1,2,3/CRV:4.3,8.1/rA:17ClOO1CCCCC3HHHHHHHHH/rB:;;s1;s4;s4;s5;s2s3s4;s5;s5;s6;s6;s6;s7;s7;s7;s2;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29832.inp" -scrdir="/scratch/" chk=000052413-Freq.chk nprocshared=4 mem=7GB #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 000052413 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000197 0.000071 0.009534 0.002784 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.907549e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 471.9952985781 106 240 106 36 36 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 127.5053 AuxInfo=1/0/N:7,6,5,8,4,1,2,3/CRV:4.3,8.1/rA:17ClOO1CCCCC3HHHHHHHHH/rB:;;s1;s4;s4;s5;s2s3s4;s5;s5;s6;s6;s6;s7;s7;s7;s2;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.059980 0.000000 3.022344 2.321114 0.000000 1.907787 2.393522 2.519775 0.000000 2.807136 2.938312 3.540537 1.550273 0.000000 2.779522 2.911396 3.552905 1.541073 2.568390 0.000000 3.289627 3.544077 3.642734 2.610898 1.540906 3.968915 0.000000 2.783123 1.410162 1.242434 1.538911 2.545252 2.538636 3.040894 0.000000 2.924265 3.932860 4.443017 2.152839 1.105918 2.761075 2.185557 3.478656 0.000000 3.780275 2.637899 3.954148 2.146761 1.107631 2.738846 2.182589 2.812677 1.784249 0.000000 2.936099 3.297270 3.529769 2.195689 3.529104 1.102563 4.796131 2.792833 3.755287 3.767648 0.000000 3.780347 2.590224 3.932547 2.175679 2.837638 1.104129 4.267810 2.791097 3.159472 2.553012 1.794521 0.000000 2.951125 3.911533 4.477554 2.174753 2.782117 1.102853 4.242327 3.491669 2.516566 3.045471 1.789143 1.798819 0.000000 4.244722 4.342580 4.709061 3.551424 2.181856 4.748979 1.104484 4.058459 2.509163 2.525489 5.676697 4.930690 4.877280 0.000000 3.763056 3.089193 3.169613 2.910211 2.203331 4.321917 1.105433 2.743878 3.114202 2.538121 5.043749 4.491170 4.831605 1.783688 0.000000 2.848876 4.223292 3.709308 2.879391 2.193487 4.310832 1.103490 3.381354 2.554247 3.105583 5.001020 4.844682 4.498987 1.789558 1.787808 0.000000 4.753110 0.995360 2.391654 3.269325 3.830557 3.813414 4.186753 1.970959 4.868463 3.533343 4.031119 3.479385 4.853910 4.973246 3.511237 4.824845 0.000000 C5H9ClO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 127.5053 AuxInfo=1/0/N:7,6,5,8,4,1,2,3/CRV:4.3,8.1/rA:17ClOO1CCCCC3HHHHHHHHH/rB:;;s1;s4;s4;s5;s2s3s4;s5;s5;s6;s6;s6;s7;s7;s7;s2;/rC:;;;;;;;;;;;;;;;;; 1.8034140 1.4368515 1.2898205 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= 2485 NPrTT= 12129 LenC2= 2414 LenP2D= 8556. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 4.89D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 105 105 105 105 105 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -805.695117906651 -805.666840392337 0.028277514315 -805.835207013512 -0.168366621175 -805.653936132003 0.181270881509 -805.914573381873 -0.260637249870 -805.933706194871 -0.019132812998 -805.933972169183 -0.000265974311 -805.933996297253 -0.000024128070 -805.933999437812 -0.000003140560 -805.933997424313 0.000002013499 -805.933997481882 -0.000000057569 -805.933997426080 0.000000055803 -805.933997556343 -0.000000130264 -805.933997570669 -0.000000014326 -805.933997570880 -0.000000000211 -805.933997570896 -0.000000000017 -805.933997570900 -0.000000000003 -805.933997571 17 8.029719153419e+02 -2.846179051147e+03 7.652778396557e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=17080368. IVT= 53740 IEndB= 53740 NGot= 939524096 MDV= 923387401 LenX= 923387401 LenY= 923375724 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= 5671 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 939523816 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=17073848. 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 4.67D-15 1.85D-09 XBig12= 7.69D+01 3.85D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 4.67D-15 1.85D-09 XBig12= 8.82D+00 8.10D-01. 51 vectors produced by pass 2 Test12= 4.67D-15 1.85D-09 XBig12= 3.99D-02 4.11D-02. 51 vectors produced by pass 3 Test12= 4.67D-15 1.85D-09 XBig12= 3.26D-05 7.51D-04. 27 vectors produced by pass 4 Test12= 4.67D-15 1.85D-09 XBig12= 2.64D-09 5.67D-06. 3 vectors produced by pass 5 Test12= 4.67D-15 1.85D-09 XBig12= 1.40D-13 3.52D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 234 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 68.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 73.025 -2.994 62.864 -4.724 3.357 69.041 122.371 -12.426 92.247 -20.704 20.502 128.757 (Enter /mnt/data/applications/G09/g09/l716.exe) PT345.500S 2017-05-18T14:20:09.000+02:00 -100.68540 -18.82439 -18.78260 -10.05280 -9.99429 -9.91872 -9.90970 -9.89095 -9.16426 -6.99008 -6.97638 -6.97619 -1.03128 -0.95218 -0.79589 -0.70756 -0.67774 -0.62161 -0.57723 -0.52538 -0.44456 -0.43519 -0.43044 -0.40404 -0.39239 -0.37809 -0.36564 -0.34680 -0.33938 -0.32217 -0.31550 -0.30848 -0.28974 -0.25512 -0.25298 -0.24326 -0.06687 -0.04053 0.02865 0.08835 0.09494 0.11385 0.11733 0.12801 0.15255 0.15327 0.16574 0.17424 0.17531 0.18435 0.19618 0.22239 0.23219 0.24907 0.25132 0.27421 0.29803 0.33078 0.34574 0.35096 0.37940 0.39855 0.40570 0.44541 0.47879 0.48335 0.48816 0.52954 0.58395 0.61534 0.63776 0.66192 0.69310 0.72263 0.74561 0.79357 0.81407 0.84418 0.87592 0.91779 0.93695 0.99475 1.03415 1.05258 1.06383 1.09492 1.12096 1.12936 1.15636 1.17520 1.21559 1.33835 1.59460 1.67769 5.92313 5.93139 5.93953 8.72705 22.36842 22.52682 22.58676 22.61531 22.64134 41.43945 41.51961 217.60793 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl O O C C C C C H H H H H H H H H -0.038005 -0.431166 -0.184586 -0.126227 -0.336242 -0.652433 -0.680842 0.207226 0.231451 0.224020 0.244850 0.237360 0.238216 0.217733 0.223159 0.238807 0.386679 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 Cl O O C C C C C -0.038005 -0.044487 -0.184586 -0.126227 0.119229 0.067993 -0.001143 0.207226 0.00000 -6.95119519e-01 5.72591676e-01 1.06613892e+00 7.30245868e+01 -2.99378910e+00 6.28644872e+01 -4.72353359e+00 3.35701823e+00 6.90412800e+01 -12.3141 0.0000 0.0019 0.0021 10.3304 20.1978 41.5460 98.3422 171.9833 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 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|A|A|A|A|A|A 41.4961 98.1725 171.9828 201.9158 219.1608 244.9476 265.0024 313.3695 319.5264 384.4607 429.7760 523.2322 587.9020 594.2799 717.4812 739.1891 817.8720 873.1745 1004.2024 1005.9335 1036.5467 1054.3189 1118.9250 1153.3309 1180.7345 1266.8093 1289.4048 1336.5580 1392.7566 1396.1055 1444.3557 1464.1808 1474.1157 1477.9944 1483.3033 1679.3535 2988.2809 2995.0289 3000.4120 3053.1744 3082.6783 3097.9197 3104.6941 3110.6775 3518.8685 9.9741 2.4683 2.8601 1.5840 4.6883 1.0755 1.9817 3.0310 3.0396 8.1784 3.1633 4.9785 1.3913 2.5027 4.0821 2.2947 1.5721 2.0129 2.2123 1.5606 3.1049 1.5887 2.5671 2.4801 2.0137 1.4578 1.5579 1.4956 1.1914 1.2089 1.0750 1.0575 1.0513 1.0385 1.0512 9.7660 1.0364 1.0585 1.0361 1.1007 1.0997 1.1004 1.1003 1.1011 1.0643 0.0101 0.0140 0.0498 0.0380 0.1327 0.0380 0.0820 0.1754 0.1828 0.7122 0.3442 0.8030 0.2833 0.5208 1.2381 0.7387 0.6196 0.9042 1.3144 0.9304 1.9655 1.0405 1.8936 1.9437 1.6541 1.3784 1.5260 1.5741 1.3616 1.3883 1.3213 1.3358 1.3460 1.3366 1.3626 16.2275 5.4527 5.5943 5.4954 6.0456 6.1570 6.2221 6.2486 6.2777 7.7644 0.1423 0.1275 0.5208 0.7251 0.4892 0.0474 0.2861 1.2245 3.9057 0.2558 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