Gaussian 09 GINC-KIMIK2032 CBGUSER 000243211 EM64L-G09RevD.01 21-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 225.00779999999986 0 1 AuxInfo=1/0/N:14,10,11,8,9,6,7,13,12,1,2,5,4,3/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,13.1/rA:23ClClOO1NC3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;s5;s3s6;s6;s7;s8;s9s10;s4s5;s1s2s12;s3;s8;s5;s9;s10;s11;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15172.inp" -scrdir="/scratch/" chk=000243211.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000243211 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 3 4 5 5 5 6 6 7 8 8 9 9 10 10 11 12 13 14 14 14 13 13 7 14 12 6 12 16 7 8 9 10 15 11 17 11 18 19 13 20 21 22 23 1.7531 1.7677 1.3836 1.4479 1.2112 1.4331 1.3946 1.0289 1.4302 1.3968 1.3914 1.4027 1.0974 1.4035 1.0857 1.392 1.0894 1.0894 1.5429 1.1195 1.094 1.0941 1.098 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 7 6 6 12 5 5 7 3 3 6 6 6 10 7 7 11 8 8 11 9 9 10 4 4 5 1 1 1 2 2 12 3 3 3 21 21 22 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 12 16 16 7 8 8 6 9 9 10 15 15 11 17 17 11 18 18 10 19 19 5 13 13 2 12 20 12 20 20 21 22 23 22 23 23 117.6821 124.5825 114.6749 120.5734 117.4856 123.9619 118.5512 113.023 125.716 121.2596 120.0513 120.2158 119.7328 118.9562 121.3332 119.7106 120.7101 119.046 120.2439 120.4716 119.2846 120.2438 124.8559 121.5602 113.5025 107.9783 109.0579 109.1275 110.5174 108.9762 111.1176 110.1581 110.3374 101.7023 112.0355 111.0777 111.0722 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 14 14 7 7 7 12 12 16 16 6 6 16 16 5 5 8 8 5 5 7 7 3 3 6 6 6 6 15 15 7 7 17 17 8 8 18 18 4 4 4 5 5 5 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 7 7 14 14 14 6 6 6 6 12 12 12 12 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 6 9 21 22 23 7 8 7 8 4 13 4 13 3 9 3 9 10 15 10 15 11 17 11 17 11 18 11 18 10 19 10 19 9 19 9 19 1 2 20 1 2 20 175.7472 -4.6784 64.0262 -60.1887 -178.1166 -179.2788 1.1543 -4.0023 176.4308 -2.0692 -178.8194 -177.0833 6.1665 -0.0836 -179.6793 179.5075 -0.0883 179.5977 -0.5493 0.0351 179.8881 -179.4606 0.437 0.0812 179.9788 0.023 179.9666 -179.8307 0.1129 -0.0214 179.9756 -179.9207 0.0763 -0.0307 179.9724 -179.9737 0.0294 12.0536 130.6056 -108.2813 -171.0759 -52.524 68.5892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 113 138 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 23 23 23 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= 6105 NPrTT= 30209 LenC2= 5402 LenP2D= 17668. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 5.67D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00151 0.01056 0.01110 0.01511 0.01734 0.01801 0.01905 0.01915 0.02038 0.02091 0.02107 0.02118 0.02127 0.02151 0.02168 0.03104 0.07370 0.09462 0.10059 0.10614 0.13521 0.15779 0.15994 0.16000 0.16003 0.16005 0.16023 0.16072 0.16362 0.18516 0.21527 0.22061 0.22503 0.23117 0.23954 0.24542 0.24710 0.25279 0.26593 0.26992 0.28265 0.31770 0.32056 0.33913 0.34152 0.34349 0.34524 0.34883 0.34938 0.35448 0.38722 0.39043 0.40137 0.41622 0.42885 0.44079 0.45473 0.45891 0.46787 0.47421 0.49091 0.51829 0.90812 RFO step: Lambda=-1.33670409D-07. 1 2 3 0.00152286 0.00000176 0.00000000 0.00000129 0.00000013 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 3.54871 3.55611 2.65949 2.76726 2.39731 2.68106 2.59519 1.94361 2.70209 2.67248 2.66041 2.67198 2.06257 2.67615 2.06708 2.66603 2.06864 2.06933 2.90071 2.06994 2.09107 2.09095 2.07774 2.06051 2.22816 1.99242 2.06246 2.01910 2.17847 2.08562 1.98801 2.18821 2.10696 2.08692 2.07828 2.11799 2.08205 2.10785 2.09329 2.10575 2.08150 2.09593 2.09908 2.08455 2.09955 2.20951 2.05520 2.01812 1.91633 1.92382 1.86050 1.96931 1.86793 1.92205 1.93652 1.93643 1.83727 1.91807 1.91715 1.91697 3.13850 -0.00195 1.06842 -1.06907 3.14140 3.13945 -0.00551 0.01678 -3.12817 -0.02269 3.08982 3.09931 -0.07136 -0.00441 3.13610 3.14035 -0.00232 -3.13650 0.00631 0.00161 -3.13877 -3.14133 0.00082 0.00147 -3.13956 -0.00009 3.14152 3.14026 -0.00132 0.00007 3.14103 3.14111 -0.00111 -0.00077 3.14146 3.14081 -0.00014 1.79019 -2.34367 -0.25778 -1.32503 0.82430 2.91019 -0.00014 0.00010 0.00002 0.00001 0.00001 -0.00001 -0.00004 0.00001 -0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00007 -0.00004 0.00003 0.00001 0.00001 -0.00003 0.00001 -0.00003 0.00005 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00003 0.00002 -0.00004 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00017 0.00002 -0.00001 0.00005 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00005 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00004 -0.00003 0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 0.00007 -0.00005 0.00000 -0.00002 0.00006 -0.00013 0.00013 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00003 -0.00006 -0.00005 0.00020 0.00027 0.00029 0.00036 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00115 -0.00117 -0.00121 -0.00122 -0.00124 -0.00127 -0.00054 0.00053 0.00002 0.00001 -0.00003 -0.00001 -0.00010 0.00002 -0.00001 -0.00006 0.00000 -0.00002 0.00002 0.00000 -0.00004 -0.00006 -0.00001 -0.00001 -0.00007 0.00003 -0.00002 -0.00002 0.00000 0.00024 -0.00019 0.00017 0.00002 0.00004 -0.00008 0.00003 -0.00007 0.00013 -0.00006 0.00001 0.00005 -0.00007 0.00002 0.00001 -0.00003 -0.00001 -0.00003 0.00004 0.00000 0.00002 -0.00002 0.00010 -0.00025 0.00016 -0.00011 0.00029 0.00030 -0.00016 -0.00011 -0.00019 0.00005 -0.00001 0.00002 -0.00001 -0.00005 0.00000 0.00073 0.00025 0.00000 -0.00002 -0.00003 -0.00195 -0.00234 -0.00161 -0.00200 -0.00004 0.00023 -0.00039 -0.00011 -0.00069 -0.00023 -0.00033 0.00013 0.00043 0.00031 0.00004 -0.00009 0.00038 0.00025 -0.00014 -0.00027 -0.00020 0.00001 -0.00007 0.00013 -0.00003 -0.00010 0.00011 0.00003 0.00020 0.00027 -0.00001 0.00007 0.00116 0.00112 0.00073 0.00090 0.00086 0.00048 -0.00055 0.00070 0.00004 0.00001 0.00002 0.00000 -0.00012 0.00003 -0.00002 -0.00006 0.00001 -0.00003 0.00002 0.00000 -0.00004 -0.00005 -0.00001 -0.00001 -0.00003 0.00003 -0.00001 -0.00002 0.00000 0.00024 -0.00020 0.00020 -0.00001 0.00006 -0.00009 0.00004 -0.00009 0.00015 -0.00006 0.00001 0.00003 -0.00004 0.00002 0.00001 -0.00003 -0.00001 -0.00002 0.00003 0.00000 0.00002 -0.00002 0.00007 -0.00028 0.00022 -0.00016 0.00029 0.00028 -0.00009 -0.00024 -0.00007 0.00005 0.00000 0.00001 -0.00002 -0.00005 0.00001 0.00072 0.00023 -0.00001 -0.00002 -0.00004 -0.00193 -0.00230 -0.00168 -0.00205 0.00016 0.00051 -0.00011 0.00025 -0.00070 -0.00023 -0.00035 0.00012 0.00043 0.00031 0.00005 -0.00008 0.00039 0.00025 -0.00013 -0.00028 -0.00020 0.00000 -0.00007 0.00013 -0.00002 -0.00011 0.00013 0.00004 0.00019 0.00028 -0.00002 0.00008 0.00001 -0.00005 -0.00047 -0.00032 -0.00038 -0.00080 3.54816 3.55681 2.65953 2.76727 2.39733 2.68105 2.59507 1.94365 2.70207 2.67242 2.66042 2.67195 2.06259 2.67615 2.06703 2.66598 2.06863 2.06932 2.90069 2.06997 2.09106 2.09093 2.07773 2.06075 2.22796 1.99262 2.06245 2.01915 2.17838 2.08565 1.98792 2.18836 2.10690 2.08693 2.07831 2.11794 2.08207 2.10786 2.09326 2.10574 2.08148 2.09597 2.09908 2.08457 2.09953 2.20959 2.05492 2.01834 1.91617 1.92412 1.86078 1.96922 1.86768 1.92198 1.93657 1.93642 1.83728 1.91805 1.91710 1.91697 3.13922 -0.00172 1.06841 -1.06909 3.14137 3.13752 -0.00781 0.01511 -3.13022 -0.02254 3.09033 3.09920 -0.07112 -0.00511 3.13587 3.14000 -0.00220 -3.13607 0.00661 0.00166 -3.13885 -3.14094 0.00106 0.00134 -3.13985 -0.00029 3.14151 3.14019 -0.00119 0.00005 3.14093 3.14124 -0.00107 -0.00058 -3.14145 3.14080 -0.00007 1.79019 -2.34373 -0.25825 -1.32534 0.82392 2.90940 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000139 0.000023 0.006699 0.001523 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.490614e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 3 4 5 5 5 6 6 7 8 8 9 9 10 10 11 12 13 14 14 14 13 13 7 14 12 6 12 16 7 8 9 10 15 11 17 11 18 19 13 20 21 22 23 1.8779 1.8818 1.4073 1.4644 1.2686 1.4188 1.3733 1.0285 1.4299 1.4142 1.4078 1.4139 1.0915 1.4162 1.0938 1.4108 1.0947 1.095 1.535 1.0954 1.1065 1.1065 1.0995 -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|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 7 6 6 12 5 5 7 3 3 6 6 6 10 7 7 11 8 8 11 9 9 10 4 4 5 1 1 1 2 2 12 3 3 3 21 21 22 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 12 16 16 7 8 8 6 9 9 10 15 15 11 17 17 11 18 18 10 19 19 5 13 13 2 12 20 12 20 20 21 22 23 22 23 23 118.0587 127.6642 114.157 118.1704 115.6856 124.8171 119.497 113.9048 125.3755 120.7197 119.5716 119.0767 121.3516 119.2925 120.7707 119.9368 120.6506 119.2614 120.088 120.2684 119.436 120.2956 126.5959 117.7544 115.6299 109.7978 110.227 106.5989 112.8332 107.0242 110.1255 110.9542 110.9491 105.2677 109.8975 109.8446 109.8343 -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|-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 D35 D36 D37 D38 D39 D40 D41 D42 14 14 7 7 7 12 12 16 16 6 6 16 16 5 5 8 8 5 5 7 7 3 3 6 6 6 6 15 15 7 7 17 17 8 8 18 18 4 4 4 5 5 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 7 7 14 14 14 6 6 6 6 12 12 12 12 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 6 9 21 22 23 7 8 7 8 4 13 4 13 3 9 3 9 10 15 10 15 11 17 11 17 11 18 11 18 10 19 10 19 9 19 9 19 1 2 20 1 2 179.8227 -0.1119 61.2162 -61.253 179.9891 179.8773 -0.3155 0.9616 -179.2311 -1.3003 177.0337 177.5773 -4.0887 -0.2529 179.6852 179.9289 -0.1331 -179.7083 0.3614 0.0922 -179.8382 -179.9851 0.0467 0.0843 -179.8838 -0.0051 179.9956 179.9237 -0.0757 0.0041 179.968 179.9726 -0.0636 -0.044 -180.0076 179.9553 -0.0082 102.5702 -134.2825 -14.7696 -75.9184 47.2289 -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|-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 0 0 0 0 0 0 225.00779999999986 AuxInfo=1/0/N:14,10,11,8,9,6,7,13,12,1,2,5,4,3/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,13.1/rA:23ClClOO1NC3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;s5;s3s6;s6;s7;s8;s9s10;s4s5;s1s2s12;s3;s8;s5;s9;s10;s11;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.847977 0.000000 6.427515 4.630293 0.000000 2.832718 3.721584 4.881431 0.000000 3.962928 3.031635 2.632709 2.311466 0.000000 5.185647 4.370799 2.346805 2.906503 1.433122 0.000000 6.401355 5.092436 1.383599 4.319725 2.447666 1.430158 0.000000 5.534333 5.315785 3.635284 2.814210 2.498301 1.396813 2.430223 0.000000 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6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74384 1.22401 0.97427 1.01118 1.09261 0.90466 1.78975 1.79528 1.80327 0.22816 0.22758 0.22703 0.76118 0.83263 0.93297 0.64983 0.73696 0.94036 0.74384 1.22402 0.97414 1.01162 1.08785 0.91279 1.80272 1.79549 1.79021 0.22727 0.22772 0.22809 0.92324 0.83311 0.76745 0.95798 0.76915 0.64631 1.13224 0.85947 0.93625 0.89512 1.16974 0.98445 1.30640 0.37918 0.17034 0.47559 1.13245 0.85922 0.97424 0.83852 1.32262 1.07005 1.01920 0.41914 0.18867 0.36297 1.15913 0.83114 0.82141 0.75062 0.95840 1.00929 1.15252 0.12004 0.18170 0.46574 1.17432 0.81403 0.76073 0.31162 0.80733 0.94421 0.84464 -0.07177 -0.08726 0.20612 1.17437 0.81389 0.77214 0.29658 0.95361 0.76476 0.84543 0.01668 -0.03123 0.20427 1.17433 0.81406 0.75216 0.54222 0.95272 0.91921 0.76545 0.06717 0.08883 0.23171 1.17427 0.81413 0.74727 0.50649 0.91086 0.93660 0.81387 0.07986 0.07133 0.28002 1.17435 0.81412 0.75190 0.52972 0.91319 0.94244 0.77488 -0.02488 0.13570 0.24103 1.17437 0.81412 0.75342 0.52527 0.94362 0.91085 0.76906 0.12662 -0.01184 0.23624 1.17443 0.81416 0.78725 0.17671 0.87818 0.87307 0.77175 -0.00906 0.03448 0.14478 1.17438 0.81385 0.71344 0.97983 0.85696 0.85594 0.89049 0.14292 0.17674 0.22700 1.17433 0.81427 0.75172 0.68277 0.86972 0.81440 0.96464 0.14571 0.13550 0.17751 0.50317 0.18774 0.47949 0.17266 0.51854 0.23513 0.51793 0.24894 0.51855 0.25195 0.49666 0.16902 0.51640 0.25492 0.51579 0.25293 0.51393 0.24280 -3.9386 -4.2014 -0.1408 5.7606 -94.2145 -88.5594 -96.6074 -0.7391 -4.7808 0.1879 -1.0874 4.5677 -3.4803 -0.7391 -4.7808 0.1879 -248.6658 -2.6650 -33.1090 -94.8728 -14.4550 -10.4253 -49.6809 -0.6160 -3.3171 11.8801 -4458.6692 -1152.2053 -234.1982 -25.1893 41.1537 -26.0058 102.2205 87.4774 117.8285 -909.4134 -788.5097 -253.1120 52.6019 22.1398 -9.7491 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 225.00779999999986 AuxInfo=1/0/N:14,10,11,8,9,6,7,13,12,1,2,5,4,3/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,13.1/rA:23ClClOO1NC3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;s5;s3s6;s6;s7;s8;s9s10;s4s5;s1s2s12;s3;s8;s5;s9;s10;s11;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.075967 0.000000 5.077105 4.509739 0.000000 3.595429 3.891516 4.941751 0.000000 3.360850 3.130485 2.615118 2.360641 0.000000 4.614336 4.463603 2.378244 2.998443 1.418753 0.000000 5.411486 5.077534 1.407340 4.399503 2.411640 1.429885 0.000000 5.429649 5.493753 3.689037 2.953400 2.510783 1.414214 2.456809 0.000000 6.725840 6.456703 2.501329 5.416006 3.719397 2.466418 1.407827 2.845462 0.000000 6.739580 6.786971 4.218475 4.322309 3.777858 2.443958 2.816097 1.413950 2.451526 0.000000 7.298950 7.198261 3.765191 5.378122 4.246424 2.831157 2.436883 2.454288 1.416159 1.410803 0.000000 2.806409 2.852934 3.968191 1.268602 1.373318 2.505979 3.731612 3.066249 4.956316 4.473726 5.249831 0.000000 1.877898 1.881813 4.669133 2.403994 2.462902 3.836076 4.837149 4.582474 6.177781 5.979264 6.655891 1.534991 0.000000 6.270146 5.624004 1.464373 6.405150 4.077219 3.730409 2.462470 4.915695 2.914759 5.146351 4.329390 5.421726 6.016023 0.000000 5.252020 5.467228 4.543793 2.247544 2.762761 2.166006 3.442199 1.091465 3.936842 2.190079 3.449663 2.791710 4.309924 5.864091 0.000000 3.248454 2.707694 2.101286 3.247132 1.028516 2.065197 2.484290 3.378593 3.890825 4.508430 4.712098 2.068211 2.568839 3.478000 3.765453 0.000000 7.462388 7.107640 2.789937 6.449805 4.591516 3.461729 2.180406 3.939285 1.093850 3.440778 2.179018 5.895142 7.010628 2.613031 5.030684 4.575741 0.000000 7.481768 7.630510 5.312635 4.764465 4.673272 3.432279 3.910772 2.170414 3.443432 1.094675 2.176501 5.163424 6.695753 6.221293 2.517003 5.487093 4.344511 0.000000 8.363242 8.273486 4.666255 6.397769 5.341119 3.926199 3.427099 3.446437 2.174595 2.179026 1.095043 6.331687 7.748736 4.991371 4.357247 5.782967 2.500205 2.512002 0.000000 2.429313 2.438858 5.711107 2.519605 3.368912 4.654570 5.777131 5.179411 7.071957 6.592850 7.416274 2.170961 1.095365 7.076195 4.699793 3.613244 7.957001 7.187957 8.496653 0.000000 7.127458 6.125652 2.127865 6.862370 4.612585 4.102012 2.781224 5.149886 2.900314 5.203482 4.257020 5.956239 6.642850 1.106545 6.139486 4.109594 2.408022 6.234969 4.788187 7.656529 0.000000 6.640628 6.444377 2.127754 6.865352 4.607325 4.100273 2.781375 5.149007 2.902141 5.203849 4.258419 5.951163 6.615807 1.106484 6.138598 4.109414 2.411188 6.235573 4.790423 7.689440 1.811671 0.000000 6.158113 5.385640 2.049689 6.810026 4.450443 4.426828 3.337442 5.726782 3.984621 6.117671 5.391816 5.703705 6.022444 1.099492 6.592791 3.647184 3.707798 7.205944 6.086051 7.091465 1.805367 1.805202 0.000000 0.8073591 0.3118701 0.2603589 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= 170 170 170 170 170 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 6105 NPrTT= 30209 LenC2= 5416 LenP2D= 17622. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 6.26D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 171 171 171 171 171 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1472.54036311607 -1472.24829397569 0.292069140383 -1472.65063748934 -0.402343513654 -1472.71997730709 -0.069339817747 -1472.77912499151 -0.059147684426 -1472.78368962399 -0.004564632480 -1472.78408868332 -0.000399059330 -1472.78422461756 -0.000135934235 -1472.78423085279 -0.000006235232 -1472.78426144786 -0.000030595068 -1472.78426103887 0.000000408990 -1472.78426177324 -0.000000734366 -1472.78426190318 -0.000000129949 -1472.78426196507 -0.000000061882 -1472.78426196944 -0.000000004376 -1472.78426196993 -0.000000000488 -1472.78426196994 -0.000000000005 -1472.78426196991 0.000000000021 -1472.78426197 18 1.468406671002e+03 -5.617625335583e+03 1.606199830628e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699037. IVT= 111512 IEndB= 111512 NGot= 939524096 MDV= 823504660 LenX= 823504660 LenY= 823473943 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.54956356e+00 -1.65296400e+00 -5.53986428e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 17 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.037096372 0.028502704 -0.009279682 -0.000326126 -0.039371444 0.034951701 0.008811672 -0.004738500 -0.000422713 0.001197741 0.069695906 -0.007424180 -0.006202327 0.001758544 0.001639213 0.007485364 -0.008106847 -0.001531725 0.015342514 0.006605989 -0.003115528 0.008663978 0.017065946 -0.002573606 -0.005395599 -0.002200632 0.001187445 -0.000277069 0.008968228 -0.000775764 -0.012301069 0.001642324 0.001415742 -0.014910100 -0.064842290 0.003400388 -0.020632657 -0.002982630 -0.032147908 0.012423410 -0.006351941 -0.001963867 -0.003195599 -0.004843847 0.000766002 -0.000042186 0.003004166 -0.000024009 -0.003541766 -0.004130896 0.000888480 -0.000913805 0.003472480 -0.000187961 -0.003890643 0.001189654 0.000366912 -0.000606248 0.005562935 0.010305536 -0.007260569 -0.002839009 -0.003255325 -0.005519871 -0.001037272 0.006027196 -0.006005418 -0.006023568 0.001753654 0.069695906 0.016027095 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1472.80886190636 -1472.80897452720 -0.000112620840 -1472.80897364419 0.000000883010 -1472.80897551778 -0.000001873589 -1472.80903051712 -0.000054999348 -1472.80902973595 0.000000781170 -1472.80903082017 -0.000001084212 -1472.80903093238 -0.000000112213 -1472.80903097051 -0.000000038131 -1472.80903097074 -0.000000000226 -1472.80903097081 -0.000000000078 -1472.80903097081 0.000000000006 -1472.80903097 12 1.467610001085e+03 -5.598275820979e+03 1.596937895136e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699037. IVT= 111512 IEndB= 111512 NGot= 939524096 MDV= 823504660 LenX= 823504660 LenY= 823473943 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= 15225 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 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 -100.720090 -100.716669 -18.815832 -18.764652 -14.059074 -10.032765 -10.030604 -9.981142 -9.968834 -9.965106 -9.920645 -9.916762 -9.912133 -9.910786 -9.198710 -9.195188 -7.024690 -7.021494 -7.010816 -7.010520 -7.007312 -7.006683 -0.991623 -0.976187 -0.883595 -0.823898 -0.783076 -0.756922 -0.707079 -0.693161 -0.654138 -0.639249 -0.594784 -0.557828 -0.531111 -0.511592 -0.483497 -0.457912 -0.434906 -0.432900 -0.430103 -0.424648 -0.413308 -0.401823 -0.387695 -0.381960 -0.374039 -0.346792 -0.346410 -0.326122 -0.304212 -0.300007 -0.292282 -0.288408 -0.283810 -0.279118 -0.272696 -0.229081 -0.224712 -0.198689 -0.092129 -0.071995 -0.040972 -0.033762 0.017154 0.021896 0.075860 0.079883 0.094449 0.102197 0.109094 0.128196 0.136506 0.141076 0.153951 0.154212 0.159539 0.175153 0.184954 0.188688 0.215736 0.239680 0.241769 0.249181 0.258624 0.265064 0.277595 0.281335 0.283243 0.298314 0.302003 0.323350 0.340731 0.343441 0.349003 0.360951 0.364665 0.375351 0.378277 0.392251 0.397746 0.410480 0.422012 0.435318 0.442939 0.459366 0.469530 0.497093 0.509664 0.530570 0.562525 0.586135 0.595605 0.600248 0.608755 0.611900 0.638437 0.649350 0.679669 0.691398 0.696191 0.706323 0.727463 0.751843 0.762689 0.769964 0.804669 0.811742 0.831153 0.888082 0.895521 0.914477 0.938687 0.948395 0.979982 1.003717 1.019953 1.030163 1.038639 1.047005 1.078239 1.116177 1.153498 1.168763 1.181427 1.224249 1.308492 1.315140 1.427082 1.491028 1.663608 1.765489 5.858396 5.876618 5.882692 5.889957 5.893177 5.907863 8.619436 8.670644 22.265141 22.385581 22.496524 22.532414 22.542975 22.576006 22.654208 22.663849 22.764952 31.485325 41.524440 41.536989 217.495058 217.542641 137.017027 137.017041 29.116693 29.117381 22.044077 15.957507 15.957582 15.955526 15.958396 15.955539 15.954714 15.956006 15.954592 15.955775 21.398355 21.398488 20.479431 20.479127 20.497655 20.497871 20.497750 20.498467 2.500622 2.473590 2.164286 2.350545 1.635726 3.173263 1.747452 1.717285 1.874821 1.989572 1.669307 1.577329 1.618773 1.464556 1.533108 1.769283 1.486599 1.387623 1.423266 1.593283 1.461248 1.328670 1.430885 1.580755 2.299773 1.459926 1.487958 1.449185 2.031462 2.274166 1.587068 2.330486 1.798886 2.295678 2.537178 2.467559 1.429381 1.739446 2.303923 2.807900 1.582952 1.732451 1.960129 2.321483 1.391097 1.482341 1.539039 1.917361 1.552423 1.298519 1.379657 1.741257 1.222918 1.810909 1.358955 1.634335 1.818624 1.564815 1.116562 1.311337 1.651651 1.564644 1.307087 1.720279 1.556427 1.845569 1.406506 1.534829 1.340831 1.725456 1.714117 2.092619 1.934425 1.413922 1.555433 2.080067 2.282354 1.595649 1.775398 1.896990 2.350746 1.682825 2.222050 2.095395 2.703188 1.550144 2.923403 2.369188 2.750853 2.765126 2.716390 3.061487 2.445858 2.368405 1.897583 2.667431 2.963055 2.957655 3.052449 3.184579 2.781479 2.794413 2.807038 2.931730 2.750494 2.737090 2.833894 2.894524 2.941637 2.896525 3.080601 3.195673 2.995766 3.055505 2.871890 2.500703 2.849989 3.274710 2.766263 2.670637 2.976197 2.757297 2.866898 2.971231 3.079976 2.854644 3.175201 3.607445 5.051923 5.425990 16.522020 16.518207 16.554729 16.520513 16.522316 16.576745 34.764761 34.759227 57.409630 57.408506 57.390236 57.391734 57.399307 57.405623 57.395109 57.397784 57.382020 80.072401 105.845601 105.841318 561.702058 561.753454 1.467610001085D+03 PT1978.400S 2018-01-21T06:44:03.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl Cl O O N C C C C C C C C C H H H H H H H H H 0.124427 0.077023 -0.308772 -0.187068 -0.449966 0.296035 0.189499 -0.307849 -0.334699 -0.252448 -0.241741 0.354240 -0.831552 -0.530573 0.309093 0.347849 0.246323 0.233131 0.229495 0.334325 0.228681 0.231279 0.243267 0.00000 -10.03277 -10.03060 -9.98114 -9.96883 -9.96511 -9.92064 -9.91676 -9.91213 -9.91079 -9.19871 -9.19519 -7.02469 -7.02149 -7.01082 -7.01052 -7.00731 -7.00668 -0.99162 -0.97619 -0.88359 -0.82390 -0.78308 -0.75692 -0.70708 -0.69316 -0.65414 -0.63925 -0.59478 -0.55783 -0.53111 -0.51159 -0.48350 -0.45791 -0.43491 -0.43290 -0.43010 -0.42465 -0.41331 -0.40182 -0.38770 -0.38196 -0.37404 -0.34679 -0.34641 -0.32612 -0.30421 -0.30001 -0.29228 -0.28841 -0.28381 -0.27912 -0.27270 -0.22908 -0.22471 -0.19869 -0.09213 -0.07200 -0.04097 -0.03376 0.01715 0.02190 0.07586 0.07988 0.09445 0.10220 0.10909 0.12820 0.13651 0.14108 0.15395 0.15421 0.15954 0.17515 0.18495 0.18869 0.21574 0.23968 0.24177 0.24918 0.25862 0.26506 0.27759 0.28134 0.28324 0.29831 0.30200 0.32335 0.34073 0.34344 0.34900 0.36095 0.36466 0.37535 0.37828 0.39225 0.39775 0.41048 0.42201 0.43532 0.44294 0.45937 0.46953 0.49709 0.50966 0.53057 0.56252 0.58614 0.59561 0.60025 0.60876 0.61190 0.63844 0.64935 0.67967 0.69140 0.69619 0.70632 0.72746 0.75184 0.76269 0.76996 0.80467 0.81174 0.83115 0.88808 0.89552 0.91448 0.93869 0.94839 0.97998 1.00372 1.01995 1.03016 1.03864 1.04700 1.07824 1.11618 1.15350 1.16876 1.18143 1.22425 1.30849 1.31514 1.42708 1.49103 1.66361 1.76549 5.85840 5.87662 5.88269 5.88996 5.89318 5.90786 8.61944 8.67064 22.26514 22.38558 22.49652 22.53241 22.54297 22.57601 22.65421 22.66385 22.76495 31.48532 41.52444 41.53699 217.49506 217.54264 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 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5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74386 1.22399 0.97457 1.01167 1.09101 0.92067 1.80135 1.80222 1.78313 0.22778 0.22743 0.22924 0.90169 0.91581 0.66941 0.94102 0.94585 0.56202 0.74386 1.22399 0.97452 1.01171 1.08924 0.92185 1.80297 1.78592 1.79793 0.22752 0.22897 0.22790 0.92330 0.70540 0.85957 0.97583 0.63381 0.85909 1.13228 0.85945 0.93712 0.90540 1.16427 0.98227 1.29545 0.38701 0.18836 0.46763 1.13255 0.85915 0.97719 0.86602 1.30548 1.03215 1.02866 0.43828 0.22549 0.37202 1.15910 0.83114 0.82483 0.73376 0.97268 1.02800 1.13262 0.08741 0.19511 0.43063 1.17432 0.81406 0.76119 0.31488 0.80777 0.93787 0.84938 -0.08686 -0.08856 0.18897 1.17440 0.81391 0.76995 0.33047 0.94184 0.76187 0.84109 0.01543 -0.02469 0.19245 1.17436 0.81408 0.75315 0.54643 0.94246 0.90510 0.77514 0.07613 0.10575 0.22943 1.17431 0.81415 0.74748 0.52126 0.90169 0.92604 0.81248 0.07272 0.07879 0.27208 1.17439 0.81415 0.75247 0.53838 0.90368 0.93097 0.77755 -0.02103 0.13209 0.23209 1.17441 0.81414 0.75369 0.53947 0.93657 0.89710 0.77086 0.12915 0.00139 0.22507 1.17448 0.81422 0.78770 0.20470 0.86989 0.85652 0.77485 0.00588 0.01166 0.15900 1.17473 0.81366 0.72881 1.00166 0.95146 0.77159 0.74909 0.23110 0.16567 0.14092 1.17435 0.81431 0.74885 0.68839 0.87156 0.81211 0.94873 0.15687 0.13512 0.17543 0.50619 0.18764 0.47693 0.15669 0.51495 0.24234 0.51497 0.25363 0.51538 0.25593 0.50228 0.13789 0.51121 0.26063 0.51120 0.26031 0.51229 0.23935 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl Cl O O N C C C C C C C C C H H H H H H H H H 0.027297 0.006634 -0.319229 -0.236998 -0.395287 0.326994 0.183276 -0.322023 -0.320980 -0.234733 -0.241842 0.341101 -0.728675 -0.525717 0.306170 0.366380 0.242708 0.231393 0.228691 0.359828 0.228156 0.228495 0.248363 0.00000 -1.53916353e+00 -1.10463883e+00 3.56766598e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9122 -2.8077 0.9068 4.9001 -88.9430 -89.9242 -98.5447 3.8348 -4.2186 -2.8710 3.5276 2.5465 -6.0741 3.8348 -4.2186 -2.8710 -180.9065 52.4459 -1.2017 -90.3431 24.8764 -0.5310 -44.3857 19.2289 9.6514 9.4179 -3649.6806 -1231.9047 -469.0450 278.6253 49.2420 235.7032 22.4384 143.8069 48.1240 -842.9493 -724.0352 -306.7942 -3.9282 43.8618 90.5272 0 -1472.809031 6.344E-9 4.235E-5 2.6226945,1.8932469,-4.5159414,2.8510972,-3.1364452,-2.134486 C01 [X(C9H9Cl2N1O2)] -1.5391635 -1.1046388 0.3567666 @ -0.000043298 0.000008735 -0.000136754 -0.000018177 -0.000083244 -0.000057743 -0.000001845 0.000007469 -0.000005512 0.000015544 0.000009065 -0.000012417 0.000027214 0.000013531 0.000033028 -0.000029710 0.000012863 -0.000048694 0.000005161 0.000001013 0.000014369 0.000016076 -0.000038140 0.000021823 -0.000002660 0.000012509 0.000006423 -0.000019115 -0.000008053 0.000027737 0.000009429 0.000011300 -0.000002805 -0.000075687 -0.000030788 -0.000027892 0.000079216 0.000102684 0.000234484 0.000012353 -0.000021788 -0.000004432 -0.000002854 0.000010287 -0.000009399 0.000016571 -0.000007446 0.000011030 0.000008642 0.000010859 -0.000004353 0.000002472 -0.000001995 0.000003472 0.000002439 -0.000002990 -0.000002559 -0.000012186 0.000006791 -0.000034624 0.000003920 -0.000008050 0.000005822 0.000006824 -0.000002457 -0.000006384 -0.000000328 -0.000002157 -0.000004621 225.00779999999986 AuxInfo=1/0/N:14,10,11,8,9,6,7,13,12,1,2,5,4,3/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,13.1/rA:23ClClOO1NC3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;s5;s3s6;s6;s7;s8;s9s10;s4s5;s1s2s12;s3;s8;s5;s9;s10;s11;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000243211 EM64L-G09RevD.01 21-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H9Cl2NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 225.00779999999986 0 1 AuxInfo=1/0/N:14,10,11,8,9,6,7,13,12,1,2,5,4,3/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,13.1/rA:23ClClOO1NC3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;s5;s3s6;s6;s7;s8;s9s10;s4s5;s1s2s12;s3;s8;s5;s9;s10;s11;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12172.inp" -scrdir="/scratch/" chk=000243211-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 000243211 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 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 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| 0.000173 0.000054 0.149084 0.033921 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.052773e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1060.9189566297 174 396 174 60 60 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 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 225.00779999999986 AuxInfo=1/0/N:14,10,11,8,9,6,7,13,12,1,2,5,4,3/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,13.1/rA:23ClClOO1NC3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;s5;s3s6;s6;s7;s8;s9s10;s4s5;s1s2s12;s3;s8;s5;s9;s10;s11;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.075967 0.000000 5.077106 4.509739 0.000000 3.595429 3.891516 4.941751 0.000000 3.360851 3.130485 2.615118 2.360641 0.000000 4.614335 4.463602 2.378244 2.998443 1.418753 0.000000 5.411486 5.077534 1.407339 4.399503 2.411639 1.429885 0.000000 5.429650 5.493753 3.689038 2.953401 2.510783 1.414215 2.456810 0.000000 6.725840 6.456703 2.501329 5.416005 3.719396 2.466417 1.407827 2.845462 0.000000 6.739580 6.786970 4.218475 4.322309 3.777858 2.443959 2.816098 1.413949 2.451527 0.000000 7.298950 7.198260 3.765190 5.378122 4.246423 2.831156 2.436883 2.454287 1.416159 1.410803 0.000000 2.806410 2.852934 3.968191 1.268601 1.373318 2.505979 3.731611 3.066249 4.956315 4.473726 5.249830 0.000000 1.877897 1.881813 4.669133 2.403994 2.462902 3.836076 4.837148 4.582474 6.177780 5.979264 6.655890 1.534992 0.000000 6.270145 5.624003 1.464373 6.405149 4.077218 3.730409 2.462470 4.915695 2.914759 5.146351 4.329390 5.421725 6.016022 0.000000 5.252020 5.467227 4.543793 2.247545 2.762760 2.166006 3.442199 1.091464 3.936841 2.190079 3.449662 2.791710 4.309924 5.864090 0.000000 3.248454 2.707694 2.101286 3.247131 1.028516 2.065196 2.484290 3.378593 3.890824 4.508429 4.712097 2.068211 2.568838 3.478000 3.765453 0.000000 7.462388 7.107640 2.789936 6.449805 4.591515 3.461729 2.180407 3.939286 1.093850 3.440779 2.179018 5.895142 7.010628 2.613031 5.030684 4.575741 0.000000 7.481768 7.630509 5.312635 4.764465 4.673271 3.432280 3.910773 2.170413 3.443432 1.094675 2.176501 5.163423 6.695752 6.221293 2.517002 5.487092 4.344512 0.000000 8.363242 8.273486 4.666255 6.397769 5.341119 3.926199 3.427099 3.446437 2.174596 2.179027 1.095043 6.331686 7.748736 4.991372 4.357246 5.782967 2.500206 2.512003 0.000000 2.429313 2.438858 5.711107 2.519605 3.368912 4.654570 5.777130 5.179411 7.071957 6.592849 7.416273 2.170961 1.095365 7.076195 4.699793 3.613244 7.957001 7.187956 8.496653 0.000000 7.127458 6.125652 2.127865 6.862370 4.612585 4.102012 2.781224 5.149887 2.900314 5.203483 4.257021 5.956239 6.642850 1.106546 6.139486 4.109594 2.408022 6.234970 4.788187 7.656529 0.000000 6.640628 6.444377 2.127754 6.865352 4.607325 4.100273 2.781375 5.149007 2.902141 5.203850 4.258418 5.951163 6.615807 1.106483 6.138597 4.109414 2.411187 6.235574 4.790423 7.689440 1.811670 0.000000 6.158113 5.385639 2.049689 6.810025 4.450443 4.426827 3.337441 5.726783 3.984621 6.117671 5.391815 5.703704 6.022443 1.099492 6.592790 3.647184 3.707797 7.205944 6.086051 7.091464 1.805367 1.805202 0.000000 C9H9Cl2NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 225.00779999999986 AuxInfo=1/0/N:14,10,11,8,9,6,7,13,12,1,2,5,4,3/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,13.1/rA:23ClClOO1NC3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;s5;s3s6;s6;s7;s8;s9s10;s4s5;s1s2s12;s3;s8;s5;s9;s10;s11;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.8073592 0.3118701 0.2603589 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= 6105 NPrTT= 30209 LenC2= 5416 LenP2D= 17622. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 6.26D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 171 171 171 171 171 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1472.56698743131 -1471.90783462272 0.659152808585 -1472.53821827240 -0.630383649683 -1472.77350969836 -0.235291425956 -1472.78998410098 -0.016474402617 -1472.80678704368 -0.016802942702 -1472.80820351117 -0.001416467490 -1472.80865223523 -0.000448724060 -1472.80874781245 -0.000095577221 -1472.80879620906 -0.000048396608 -1472.80879862045 -0.000002411393 -1472.80895767469 -0.000159054236 -1472.80895762995 0.000000044741 -1472.80895784389 -0.000000213948 -1472.80895800686 -0.000000162970 -1472.80895805610 -0.000000049234 -1472.80895805805 -0.000000001949 -1472.80895805813 -0.000000000083 -1472.80895805811 0.000000000015 -1472.80895806 19 1.467610239303e+03 -5.598276326351e+03 1.596938172361e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699321. IVT= 111796 IEndB= 111796 NGot= 939524096 MDV= 823504376 LenX= 823504376 LenY= 823473659 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= 15225 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118594554. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 9.50D-15 1.39D-09 XBig12= 4.15D+02 1.39D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 9.50D-15 1.39D-09 XBig12= 1.56D+02 2.27D+00. 69 vectors produced by pass 2 Test12= 9.50D-15 1.39D-09 XBig12= 8.18D-01 8.12D-02. 69 vectors produced by pass 3 Test12= 9.50D-15 1.39D-09 XBig12= 1.02D-03 4.18D-03. 55 vectors produced by pass 4 Test12= 9.50D-15 1.39D-09 XBig12= 3.15D-07 4.98D-05. 11 vectors produced by pass 5 Test12= 9.50D-15 1.39D-09 XBig12= 4.44D-11 1.22D-06. 3 vectors produced by pass 6 Test12= 9.50D-15 1.39D-09 XBig12= 6.21D-15 7.52D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 345 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 179.952 -3.670 145.407 0.517 0.506 83.628 313.271 3.477 308.269 3.224 3.264 145.587 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1024.200S 2018-01-21T06:48:28.000+01:00 -100.72009 -100.71666 -18.81583 -18.76466 -14.05908 -10.03277 -10.03060 -9.98114 -9.96883 -9.96510 -9.92064 -9.91675 -9.91213 -9.91078 -9.19871 -9.19518 -7.02469 -7.02149 -7.01082 -7.01052 -7.00730 -7.00667 -0.99162 -0.97619 -0.88360 -0.82390 -0.78306 -0.75692 -0.70708 -0.69316 -0.65414 -0.63925 -0.59478 -0.55783 -0.53111 -0.51159 -0.48349 -0.45791 -0.43490 -0.43290 -0.43010 -0.42465 -0.41331 -0.40182 -0.38769 -0.38196 -0.37404 -0.34679 -0.34641 -0.32612 -0.30421 -0.30000 -0.29228 -0.28840 -0.28381 -0.27911 -0.27269 -0.22908 -0.22471 -0.19869 -0.09213 -0.07199 -0.04097 -0.03376 0.01716 0.02189 0.07587 0.07990 0.09445 0.10220 0.10909 0.12820 0.13650 0.14107 0.15395 0.15421 0.15954 0.17515 0.18494 0.18868 0.21575 0.23967 0.24176 0.24919 0.25862 0.26507 0.27760 0.28132 0.28324 0.29832 0.30198 0.32335 0.34072 0.34344 0.34902 0.36088 0.36468 0.37538 0.37830 0.39223 0.39778 0.41066 0.42202 0.43532 0.44293 0.45938 0.46954 0.49715 0.50967 0.53053 0.56250 0.58613 0.59558 0.60022 0.60875 0.61188 0.63845 0.64933 0.67965 0.69138 0.69617 0.70629 0.72743 0.75183 0.76267 0.76994 0.80467 0.81173 0.83114 0.88806 0.89552 0.91447 0.93868 0.94838 0.97995 1.00375 1.01996 1.03016 1.03863 1.04697 1.07821 1.11617 1.15347 1.16876 1.18140 1.22424 1.30849 1.31516 1.42709 1.49100 1.66362 1.76550 5.85839 5.87658 5.88267 5.88996 5.89318 5.90785 8.61942 8.67063 22.26515 22.38558 22.49653 22.53242 22.54298 22.57601 22.65421 22.66385 22.76496 31.48532 41.52444 41.53699 217.49506 217.54264 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl Cl O O N C C C C C C C C C H H H H H H H H H 0.027264 0.006626 -0.319228 -0.236985 -0.395210 0.327056 0.183334 -0.322089 -0.321036 -0.234757 -0.241893 0.341097 -0.728654 -0.525694 0.306158 0.366365 0.242725 0.231384 0.228694 0.359852 0.228150 0.228490 0.248350 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 Cl Cl O O N C C C C C C C C C 0.027264 0.006626 -0.319228 -0.236985 -0.028844 0.327056 0.183334 -0.015931 -0.078311 -0.003373 -0.013199 0.341097 -0.368802 0.179296 0.00000 1.39646101e+00 1.32875491e+00 3.49342245e-02 1.79951776e+02 -3.67016532e+00 1.45406576e+02 5.17188964e-01 5.06273641e-01 8.36279868e+01 -10.6141 -7.2326 -6.7039 0.0025 0.0027 0.0041 8.3481 45.7719 75.0182 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 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