Gaussian 09 GINC-KIMIK2100 CBGUSER 000027428 EM64L-G09RevD.01 30-Apr-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 291.3492999999999 0 1 AuxInfo=1/0/N:14,11,13,10,9,12,4,5,1,2,3,8,7,6/E:(7,8)(9,10,11)/CRV:2.3,4.3,5.3,12.2,13.2,14.2/rA:18ClClClClClN2N2N2C3C3C3CCCHHHH/rB:;;;;;;;s6s7;s6s8;s7s8;s1s2s3s9;s4s5s10;s11;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18174.inp" -scrdir="/scratch/" chk=000027428.chk nprocshared=8 mem=21GB #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 000027428 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 35 35 35 14 14 14 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 2 2 2 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 6 7 7 8 8 9 10 11 13 14 14 14 12 12 12 13 13 9 10 9 11 10 11 12 13 14 15 16 17 18 1.8106 1.8085 1.8098 1.7846 1.7847 1.3427 1.3428 1.3428 1.3428 1.3427 1.3429 1.4908 1.4908 1.4908 1.0941 1.0946 1.0944 1.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 6 6 7 6 6 8 7 7 8 1 1 1 2 2 3 4 4 4 5 5 10 11 11 11 16 16 17 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 10 11 11 7 12 12 8 13 13 8 14 14 2 3 9 3 9 9 5 10 15 10 15 15 16 17 18 17 18 18 113.3702 113.3688 113.3708 126.6333 116.6848 116.6818 126.6318 116.6853 116.6829 126.6251 116.687 116.6879 105.5637 107.8721 110.83 105.7845 115.7377 110.613 110.1514 111.6268 106.4278 111.6236 106.4264 110.3273 111.2033 110.3459 109.7899 108.1151 108.5265 108.7966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 9 9 11 11 9 9 11 11 10 10 6 6 6 7 7 7 6 6 6 8 8 8 7 7 7 8 8 8 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 9 9 10 10 9 9 11 11 10 10 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 7 12 8 13 6 12 8 14 6 13 7 14 1 2 3 1 2 3 4 5 15 4 5 15 16 17 18 16 17 18 -0.026 179.9816 0.0218 -179.9749 0.0241 -179.9835 -0.0175 179.9863 -0.0164 179.9803 0.014 -179.9898 -120.0009 0.1384 120.4007 60.0059 -179.8548 -59.5925 61.8858 -61.8805 -179.9955 -118.1112 118.1224 0.0074 14.5489 134.5193 -105.5701 -165.4477 -45.4773 74.4333 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 88 108 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 18 18 18 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= 6328 NPrTT= 29704 LenC2= 5285 LenP2D= 16138. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.94D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00024 0.00100 0.00470 0.00806 0.02264 0.02319 0.02455 0.02558 0.03426 0.05479 0.07077 0.07453 0.07892 0.09266 0.10840 0.12533 0.14281 0.15240 0.15622 0.16328 0.16582 0.19216 0.20472 0.22614 0.23714 0.24446 0.25004 0.25057 0.25136 0.25249 0.25336 0.26154 0.27188 0.29145 0.30166 0.32155 0.32484 0.34104 0.34261 0.34323 0.34726 0.35617 0.37577 0.51679 0.52439 0.55977 0.57645 0.58859 RFO step: Lambda=-1.05112962D-08. 1 2 3 0.00518387 0.00001640 0.00000000 0.00001571 0.00000020 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 3.51664 3.47154 3.53512 3.51266 3.52138 2.55767 2.58852 2.58414 2.58058 2.56758 2.61096 2.89955 2.85376 2.83136 2.06922 2.07651 2.08790 2.08773 1.99552 2.02146 2.01782 2.19228 2.07116 2.01957 2.18936 2.07693 2.01689 2.14984 2.07673 2.05661 1.90401 1.90189 1.90865 1.90551 1.96657 1.87619 1.93971 1.93062 1.87298 1.91734 1.86718 1.93476 1.92702 1.92100 1.92172 1.91613 1.91692 1.85997 -0.00997 -3.13076 -0.00125 3.13460 0.01118 3.13251 -0.00125 3.14120 0.00978 -3.12624 -0.00832 3.13241 -2.25752 -0.13693 1.96327 0.90284 3.02343 -1.15955 1.03083 -1.11692 3.10634 -2.11595 2.01948 -0.04044 -0.00578 2.11237 -2.12540 3.13663 -1.02840 1.01701 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00055 -0.00001 -0.00051 0.00033 -0.00033 -0.00005 0.00005 0.00005 -0.00005 -0.00004 0.00005 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00015 -0.00014 0.00001 -0.00003 0.00002 0.00000 0.00001 -0.00001 0.00004 0.00003 -0.00094 -0.00003 0.00008 0.00082 0.00002 -0.00049 -0.00022 0.00048 0.00022 0.00000 0.00000 0.00003 -0.00003 0.00001 -0.00004 0.00002 0.00063 -0.00047 0.00000 0.00044 -0.00062 0.00045 -0.00002 -0.00009 -0.00055 -0.00098 0.00056 0.00063 0.00801 0.00746 0.00802 0.00702 0.00647 0.00703 0.00325 0.00322 0.00265 0.00364 0.00362 0.00305 0.00032 0.00035 0.00038 0.00025 0.00029 0.00032 -0.00002 0.00002 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 -0.00003 0.00000 -0.00002 0.00007 0.00003 0.00000 0.00001 0.00001 0.00005 -0.00003 -0.00005 -0.00005 -0.00012 -0.00011 -0.00012 -0.00009 -0.00008 -0.00009 0.00008 0.00008 0.00006 0.00015 0.00015 0.00014 0.00030 0.00031 0.00034 0.00031 0.00032 0.00034 0.00053 0.00001 -0.00050 0.00035 -0.00032 -0.00004 0.00004 0.00005 -0.00004 -0.00002 0.00004 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00014 -0.00013 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00004 0.00003 -0.00092 -0.00003 0.00007 0.00081 0.00002 -0.00051 -0.00023 0.00049 0.00022 0.00000 0.00000 0.00003 -0.00003 0.00002 -0.00006 0.00004 0.00060 -0.00047 -0.00002 0.00050 -0.00059 0.00045 -0.00002 -0.00008 -0.00050 -0.00101 0.00051 0.00058 0.00789 0.00735 0.00790 0.00693 0.00638 0.00694 0.00332 0.00330 0.00272 0.00379 0.00377 0.00319 0.00062 0.00067 0.00072 0.00056 0.00061 0.00066 3.51717 3.47155 3.53462 3.51301 3.52106 2.55762 2.58856 2.58419 2.58055 2.56755 2.61099 2.89955 2.85375 2.83136 2.06922 2.07653 2.08789 2.08773 1.99552 2.02146 2.01783 2.19229 2.07130 2.01944 2.18935 2.07691 2.01691 2.14985 2.07674 2.05660 1.90406 1.90192 1.90773 1.90549 1.96664 1.87700 1.93973 1.93011 1.87275 1.91784 1.86740 1.93476 1.92702 1.92103 1.92169 1.91615 1.91686 1.86001 -0.00936 -3.13123 -0.00127 3.13510 0.01059 3.13297 -0.00127 3.14112 0.00928 -3.12724 -0.00781 3.13299 -2.24963 -0.12958 1.97117 0.90976 3.02982 -1.15262 1.03415 -1.11362 3.10906 -2.11216 2.02325 -0.03725 -0.00516 2.11304 -2.12468 3.13719 -1.02779 1.01767 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000005 0.022818 0.005184 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.660498e-07 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 4 5 6 6 7 7 8 8 9 10 11 13 14 14 14 12 12 12 13 13 9 10 9 11 10 11 12 13 14 15 16 17 18 1.8609 1.8371 1.8707 1.8588 1.8634 1.3535 1.3698 1.3675 1.3656 1.3587 1.3817 1.5344 1.5101 1.4983 1.095 1.0988 1.1049 1.1048 -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 9 9 10 6 6 7 6 6 8 7 7 8 1 1 1 2 2 3 4 4 4 5 5 10 11 11 11 16 16 17 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 10 11 11 7 12 12 8 13 13 8 14 14 2 3 9 3 9 9 5 10 15 10 15 15 16 17 18 17 18 18 114.3349 115.821 115.6127 125.6086 118.6685 115.7131 125.441 118.9991 115.5592 123.177 118.988 117.835 109.092 108.9705 109.3574 109.1779 112.676 107.4979 111.1371 110.6161 107.3137 109.8557 106.9813 110.8534 110.4099 110.065 110.1064 109.7859 109.8315 106.5684 -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 10 10 9 9 11 11 9 9 11 11 10 10 6 6 6 7 7 7 6 6 6 8 8 8 7 7 7 8 8 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 9 9 10 10 9 9 11 11 10 10 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 7 12 8 13 6 12 8 14 6 13 7 14 1 2 3 1 2 3 4 5 15 4 5 15 16 17 18 16 17 -0.5711 -179.3795 -0.0714 179.5992 0.6403 179.4798 -0.0719 179.9777 0.5603 -179.1203 -0.4769 179.474 -129.3464 -7.8452 112.4872 51.7288 173.23 -66.4375 59.0622 -63.9951 177.9804 -121.2353 115.7074 -2.3171 -0.331 121.0299 -121.7764 179.7159 -58.9231 -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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 291.3492999999999 AuxInfo=1/0/N:14,11,13,10,9,12,4,5,1,2,3,8,7,6/E:(7,8)(9,10,11)/CRV:2.3,4.3,5.3,12.2,13.2,14.2/rA:18ClClClClClN2N2N2C3C3C3CCCHHHH/rB:;;;;;;;s6s7;s6s8;s7s8;s1s2s3s9;s4s5s10;s11;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.882098 0.000000 2.926635 2.885648 0.000000 6.150531 5.148800 6.813261 0.000000 6.812814 5.146864 6.154389 2.926500 0.000000 3.718656 2.911026 3.718036 3.144347 3.144313 0.000000 3.125389 4.036379 3.116028 5.106461 5.106793 2.399530 0.000000 5.104335 5.218057 5.098761 3.692934 3.693092 2.399488 2.399611 0.000000 2.724103 2.799114 2.719876 4.358926 4.359254 1.342730 1.342804 2.681058 0.000000 4.759474 4.250079 4.757164 2.714475 2.714539 1.342791 2.681104 1.342714 2.244195 0.000000 4.342264 5.037442 4.333899 4.744485 4.744851 2.681117 1.342813 1.342909 2.244256 2.244288 0.000000 1.810645 1.808542 1.809814 5.310444 5.310914 2.413169 2.413192 4.171878 1.490820 3.613017 3.613053 0.000000 6.002965 5.026658 6.002973 1.784583 1.784716 2.413226 4.171923 2.413130 3.613006 1.490819 3.613104 4.826369 0.000000 5.279198 6.402628 5.268772 5.979010 5.979504 4.171938 2.413268 2.413360 3.613094 3.613103 1.490822 4.826434 4.826464 0.000000 6.814611 6.073428 6.813345 2.342266 2.342366 3.327802 4.666197 2.479938 4.377679 2.133749 3.815722 5.711390 1.094117 4.766270 0.000000 5.108825 6.513524 4.947619 6.850009 6.740144 4.680427 2.511906 3.324228 3.841268 4.380486 2.144988 4.799504 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7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 0.74387 1.22396 0.97489 1.01080 1.09506 0.90710 1.79575 1.80310 1.78833 0.22777 0.22697 0.22854 0.83562 0.93168 0.73965 0.79520 0.91360 0.60046 0.74387 1.22396 0.97509 1.01018 1.09910 0.89651 1.80380 1.77981 1.80348 0.22668 0.22949 0.22695 0.94305 0.62849 0.93635 0.91512 0.44725 0.92864 0.74387 1.22396 0.97488 1.01081 1.09506 0.90706 1.79576 1.80302 1.78842 0.22777 0.22697 0.22852 0.83580 0.93066 0.74079 0.79479 0.91155 0.60192 0.74385 1.22400 0.97444 1.01119 1.09238 0.91271 1.80318 1.79616 1.78841 0.22717 0.22761 0.22836 0.93030 0.84244 0.74247 0.95133 0.79300 0.61248 0.74385 1.22400 0.97444 1.01118 1.09237 0.91274 1.80318 1.79617 1.78840 0.22717 0.22761 0.22836 0.93029 0.84260 0.74226 0.95137 0.79345 0.61218 1.15977 0.83015 0.90163 0.71993 0.93483 1.16767 0.83635 -0.15941 0.25372 0.25523 1.15978 0.83015 0.90213 0.72057 1.11815 0.98140 0.83977 0.17969 -0.07051 0.25926 1.15978 0.83018 0.90055 0.72780 1.09638 1.00446 0.84021 0.15208 -0.00506 0.26808 1.17434 0.81405 0.78374 0.22601 0.90708 0.90077 0.76952 -0.13284 0.04847 0.20829 1.17438 0.81404 0.78668 0.25323 0.91851 0.89567 0.75359 -0.12672 0.11772 0.21459 1.17444 0.81403 0.79208 0.30335 0.87058 0.96222 0.71708 0.18141 -0.02575 0.18236 1.17459 0.81364 0.68828 1.20656 0.87174 0.82387 0.78942 0.21663 0.20221 0.16046 1.17437 0.81383 0.70792 1.06541 0.96963 0.87260 0.75834 0.23603 0.20102 0.06710 1.17413 0.81427 0.72845 0.70049 0.96519 0.86077 0.94007 0.21913 0.13796 0.20854 0.50533 0.12591 0.50827 0.23140 0.50726 0.24182 0.50647 0.23831 -1.1357 -3.5048 -0.0308 3.6844 -120.3153 -111.8091 -113.8644 2.5272 0.0163 0.0904 -4.9857 3.5205 1.4652 2.5272 0.0163 0.0904 -53.3630 -149.1807 -0.6487 -9.2588 -44.7945 0.5826 -8.4049 -42.4151 -0.3367 -0.0246 -3780.1043 -1715.4404 -730.0412 44.6484 0.0178 33.7235 1.3159 0.0291 2.5178 -976.5635 -741.9216 -420.8231 -2.5123 -0.0636 3.0261 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 291.3492999999999 AuxInfo=1/0/N:14,11,13,10,9,12,4,5,1,2,3,8,7,6/E:(7,8)(9,10,11)/CRV:2.3,4.3,5.3,12.2,13.2,14.2/rA:18ClClClClClN2N2N2C3C3C3CCCHHHH/rB:;;;;;;;s6s7;s6s8;s7s8;s1s2s3s9;s4s5s10;s11;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.012344 0.000000 3.037426 3.021951 0.000000 6.452681 5.165183 6.867273 0.000000 7.079401 5.364466 6.104631 3.070129 0.000000 3.870332 2.942513 3.708839 3.212571 3.247436 0.000000 3.074596 4.071997 3.190694 5.204941 5.170414 2.420139 0.000000 5.165294 5.268363 5.115993 3.782603 3.726516 2.425038 2.416359 0.000000 2.776729 2.811130 2.753162 4.443306 4.453014 1.353459 1.367468 2.718305 0.000000 4.905741 4.306075 4.764629 2.777142 2.768490 1.369788 2.717554 1.358704 2.288249 0.000000 4.341071 5.119631 4.399830 4.886765 4.825140 2.753357 1.365586 1.381658 2.315497 2.319070 0.000000 1.860927 1.837061 1.870704 5.448270 5.473775 2.485704 2.458647 4.252221 1.534374 3.711371 3.704996 0.000000 6.231711 5.137285 6.019043 1.858819 1.863436 2.482444 4.227175 2.428397 3.687345 1.510144 3.688052 4.967990 0.000000 5.236892 6.495579 5.370339 6.130264 6.041127 4.251607 2.468369 2.467197 3.698787 3.691130 1.498293 4.926171 4.894567 0.000000 7.000628 6.175648 6.829757 2.421916 2.421415 3.392169 4.710781 2.494782 4.446119 2.157964 3.873548 5.842309 1.094986 4.816028 0.000000 4.908427 6.586418 5.128589 6.954934 6.871692 4.752890 2.548627 3.384343 3.909694 4.463553 2.144910 4.865470 5.791972 1.098843 5.824325 0.000000 6.130688 7.126820 5.796417 6.521518 5.988154 4.740790 3.198324 2.761115 4.332738 4.028254 2.145116 5.597833 5.062026 1.104870 4.847859 1.802815 0.000000 5.732822 7.083878 6.288204 6.113056 6.446501 4.745597 3.203013 2.757253 4.336033 4.030925 2.145570 5.607167 5.068949 1.104778 4.839202 1.803243 1.771277 0.000000 0.5017311 0.2499100 0.2127958 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= 181 181 181 181 181 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 6328 NPrTT= 29704 LenC2= 5262 LenP2D= 15999. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 2.22D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 182 182 182 182 182 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -2694.41510864531 -2694.41374839072 0.001360254591 -2694.54139943892 -0.127651048202 -2694.55920935750 -0.017809918580 -2694.60036260431 -0.041153246815 -2694.60438520212 -0.004022597805 -2694.60488847364 -0.000503271522 -2694.60490337595 -0.000014902314 -2694.60490571991 -0.000002343961 -2694.60526840211 -0.000362682200 -2694.60526866199 -0.000000259874 -2694.60526813917 0.000000522820 -2694.60526886759 -0.000000728424 -2694.60526887851 -0.000000010914 -2694.60526887864 -0.000000000138 -2694.60526887873 -0.000000000084 -2694.60526887869 0.000000000038 -2694.60526888 17 2.687581487572e+03 -9.359175775713e+03 2.489853439113e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161327051. IVT= 127250 IEndB= 127250 NGot= 2818572288 MDV= 2660620778 LenX= 2660620778 LenY= 2660584993 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.46803927e-01 -1.37890376e+00 -1.21016649e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 17 17 17 17 17 7 7 7 6 6 6 6 6 6 1 1 1 1 0.010143868 -0.012885666 -0.023487179 -0.013531949 0.020311011 0.000333704 0.010467365 -0.012605882 0.023522557 -0.001726369 0.016251329 -0.030063427 -0.001765465 0.016209544 0.030031799 0.005951620 0.007877869 0.000360860 0.011070510 0.002460888 -0.000214827 -0.016916535 0.005287798 -0.000301104 0.004787435 0.017744588 -0.000718559 -0.020481260 0.011545828 -0.000485248 0.010071015 -0.048126713 0.001624411 0.016744308 0.014377340 -0.000012454 -0.014957495 -0.024724040 0.000104598 0.004277414 -0.004333878 0.005437938 0.001320620 -0.003467743 -0.000011475 0.004455895 0.000682015 -0.001187319 -0.006438366 -0.002526682 0.000797450 -0.003472611 -0.004077607 -0.005731724 0.048126713 0.013583164 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2694.62249952488 -2694.62273371350 -0.000234188619 -2694.62273674490 -0.000003031402 -2694.62273683847 -0.000000093567 -2694.62300476872 -0.000267930244 -2694.62300477857 -0.000000009858 -2694.62300440827 0.000000370299 -2694.62300516257 -0.000000754295 -2694.62300517353 -0.000000010963 -2694.62300517380 -0.000000000264 -2694.62300517379 0.000000000002 -2694.62300517383 -0.000000000037 -2694.62300517 12 2.686526358516e+03 -9.293119352421e+03 2.457598175332e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161327051. IVT= 127250 IEndB= 127250 NGot= 2818572288 MDV= 2660620778 LenX= 2660620778 LenY= 2660584993 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.733148 -100.733117 -100.732975 -100.725626 -100.725539 -14.063998 -14.061760 -14.060028 -10.096358 -10.045777 -10.042283 -10.041006 -10.034752 -9.926219 -9.211688 -9.211665 -9.211641 -9.204147 -9.204032 -7.038719 -7.038596 -7.038484 -7.030655 -7.030527 -7.023437 -7.023404 -7.023258 -7.023038 -7.022918 -7.022689 -7.016284 -7.016165 -7.015349 -7.015279 -1.000756 -0.897000 -0.888211 -0.856975 -0.832214 -0.774481 -0.773292 -0.765625 -0.724033 -0.695284 -0.663832 -0.588967 -0.576828 -0.555962 -0.492065 -0.472038 -0.449986 -0.440495 -0.436674 -0.425148 -0.422493 -0.405413 -0.391288 -0.380234 -0.354578 -0.342330 -0.325122 -0.312263 -0.309383 -0.302412 -0.300770 -0.289268 -0.287727 -0.286048 -0.281134 -0.279313 -0.273740 -0.258643 -0.250712 -0.145375 -0.132728 -0.099237 -0.075351 -0.054995 -0.052542 -0.013939 0.033920 0.076709 0.083053 0.109034 0.112601 0.121901 0.147819 0.153142 0.153665 0.172138 0.183439 0.209857 0.230159 0.243047 0.259037 0.267174 0.270057 0.282549 0.303175 0.306317 0.313556 0.327912 0.339017 0.347343 0.363328 0.383657 0.391184 0.413445 0.421674 0.437511 0.450952 0.499058 0.507990 0.509951 0.525704 0.545651 0.560487 0.570791 0.596475 0.602136 0.610207 0.614108 0.625722 0.646258 0.668722 0.681142 0.690456 0.699709 0.703304 0.711724 0.728955 0.740285 0.753484 0.764543 0.768191 0.808451 0.821507 0.825424 0.877357 0.920504 0.943897 0.944816 0.969630 0.980032 1.016719 1.038820 1.067100 1.086414 1.147600 1.154288 1.248869 1.290164 1.391240 1.416925 5.840586 5.843253 5.854746 5.865640 5.866985 5.875230 5.878082 5.879340 5.883082 5.886422 5.888858 5.890610 5.892407 5.899234 5.900128 8.579991 8.659860 8.665077 8.682451 8.730174 22.359539 22.389027 22.395519 22.499788 22.538593 22.597963 31.420744 31.485235 31.498580 217.453606 217.533178 217.549645 217.559833 217.616543 137.016937 137.016927 137.016857 137.017017 137.017020 22.044149 22.044551 22.044232 15.960894 15.954986 15.957736 15.954882 15.956300 15.954482 21.398440 21.398466 21.398424 21.398506 21.398545 20.477826 20.478216 20.478423 20.478830 20.478898 20.498103 20.498181 20.498175 20.498693 20.498801 20.498959 20.497686 20.497724 20.498932 20.498904 1.794076 2.024477 2.062624 2.336231 2.383704 3.119076 3.148116 3.160341 1.711127 2.207516 1.987379 1.981479 2.201337 1.799635 1.676735 1.368383 1.658486 1.884622 1.761261 1.986167 1.627001 1.673126 1.473975 1.151659 2.071932 1.725683 1.558187 2.323252 2.324390 2.345346 2.359422 2.406128 2.406601 2.517493 2.348181 2.537499 2.636946 2.025846 2.172037 2.080778 1.968172 3.036909 2.839853 2.462447 2.702386 2.500570 2.348001 1.155721 1.777970 1.132937 1.943140 1.815957 1.924700 1.040225 1.394572 1.904437 2.204914 1.255984 1.153452 1.342104 1.918083 1.498034 2.266585 2.332844 1.665108 2.226963 1.619315 2.148168 2.176117 1.376177 2.610560 1.608798 2.979390 1.797827 2.450248 2.806596 3.112503 2.328972 2.787300 3.499037 2.407564 2.863840 2.998812 3.160268 2.446780 2.964076 2.733831 2.840649 2.739455 2.670752 2.898487 2.837870 2.773717 2.848974 3.047571 3.046669 3.150174 3.206641 2.867900 3.027273 2.932819 2.790753 2.695467 2.835946 3.054643 3.698294 2.936121 3.000520 3.547803 2.998472 3.393659 2.591041 3.598483 3.308497 3.022396 2.851464 2.642856 3.887703 4.185333 4.161072 16.520156 16.523509 16.521891 16.536547 16.517501 16.542928 16.517362 16.519691 16.558317 16.537499 16.556180 16.517096 16.545058 16.574045 16.545063 34.756524 34.763505 34.794406 34.776846 34.808052 57.405784 57.412742 57.409692 57.381574 57.383541 57.387962 80.075462 80.069480 80.069188 561.670240 561.751983 561.772826 561.787731 561.850877 2.686526358516D+03 PT2657.500S 2017-04-30T03:56:58.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl Cl Cl Cl N N N C C C C C C H H H H 0.157628 0.182190 0.158364 0.098529 0.098370 0.100125 0.079609 0.025540 0.300566 0.198300 0.028206 -0.947410 -0.866242 -0.749007 0.368762 0.260336 0.250916 0.255218 0.00000 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5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 0.74388 1.22395 0.97501 1.01097 1.09743 0.91037 1.79477 1.80130 1.79029 0.22805 0.22727 0.22847 0.82059 0.90677 0.76311 0.79044 0.89205 0.67355 0.74388 1.22395 0.97518 1.01032 1.10181 0.90203 1.80336 1.78018 1.80284 0.22679 0.22946 0.22699 0.93657 0.63242 0.92820 0.91688 0.48309 0.91908 0.74388 1.22395 0.97503 1.01100 1.09697 0.91252 1.79849 1.80283 1.78496 0.22771 0.22714 0.22912 0.86840 0.92645 0.69251 0.86492 0.92746 0.57576 0.74386 1.22398 0.97466 1.01139 1.09382 0.91930 1.80327 1.79507 1.78830 0.22736 0.22797 0.22865 0.92913 0.82520 0.73726 0.96499 0.79635 0.65566 0.74387 1.22398 0.97468 1.01139 1.09377 0.91982 1.80315 1.79728 1.78619 0.22741 0.22777 0.22889 0.92712 0.85347 0.70955 0.96570 0.83965 0.61637 1.15980 0.83017 0.89998 0.73631 0.92242 1.16476 0.83089 -0.14870 0.26328 0.25905 1.15981 0.83018 0.89929 0.73657 1.11949 0.96653 0.83124 0.20525 -0.05989 0.26977 1.15982 0.83020 0.89756 0.75045 1.08950 0.99382 0.83113 0.17773 0.00935 0.27800 1.17443 0.81412 0.78236 0.27057 0.89296 0.88192 0.76222 -0.12858 0.07250 0.21122 1.17445 0.81410 0.78621 0.28020 0.90482 0.87869 0.75119 -0.12193 0.11100 0.21527 1.17455 0.81407 0.79382 0.32455 0.84628 0.94854 0.70877 0.16529 -0.03773 0.18939 1.17478 0.81365 0.69444 1.17028 0.84571 0.79655 0.75698 0.17933 0.17724 0.17124 1.17457 0.81381 0.71323 1.06039 0.95065 0.84187 0.71862 0.20443 0.17951 0.08853 1.17415 0.81430 0.72696 0.71710 0.96414 0.85107 0.93622 0.22140 0.13114 0.20415 0.50289 0.14174 0.50553 0.23311 0.50164 0.24545 0.50171 0.24579 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl Cl Cl Cl N N N C C C C C C H H H H 0.121739 0.156959 0.110878 0.053771 0.049933 0.082046 0.041777 -0.017566 0.266292 0.205992 0.072473 -0.780195 -0.745616 -0.740623 0.355367 0.261357 0.252908 0.252508 0.00000 -4.31705463e-01 -1.46254623e+00 -7.20704052e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0973 -3.7174 -0.1832 3.8803 -120.8901 -110.5183 -114.2992 3.2367 0.0559 -0.1094 -5.6542 4.7175 0.9367 3.2367 0.0559 -0.1094 -54.7705 -156.2676 -4.9938 -8.7583 -48.2090 -4.0729 -8.5906 -42.9541 -3.5641 0.3553 -3937.9585 -1735.9558 -782.7183 64.1450 6.1014 55.7920 -7.9951 12.2513 -0.5393 -1008.8562 -777.5441 -437.5068 1.2659 2.0413 7.3619 0 -2694.6230052 6.965E-9 7.044E-6 -4.2037821,3.5073774,0.6964047,2.4063861,0.0415877,-0.0813158 C01 [X(C6H4Cl5N3)] -0.4317055 -1.4625462 -0.0720704 @ -0.000000487 0.000009217 0.000006888 -0.000013287 0.000015996 0.000012940 -0.000000052 0.000003031 0.000011871 -0.000001407 -0.000002507 -0.000012454 -0.000009729 -0.000006077 -0.000008108 -0.000003981 -0.000002140 0.000002560 -0.000000799 -0.000000864 0.000002075 0.000005447 -0.000010052 -0.000008561 0.000005799 -0.000004704 0.000001137 0.000000453 0.000012041 0.000002144 -0.000004233 0.000001599 -0.000004054 -0.000004748 0.000002292 0.000012701 -0.000001446 -0.000011279 0.000007080 -0.000001376 0.000000221 -0.000003811 -0.000001658 -0.000007933 -0.000008610 0.000010777 0.000000282 -0.000000941 0.000008086 -0.000000843 -0.000005477 0.000012640 0.000001722 -0.000007382 291.3492999999999 AuxInfo=1/0/N:14,11,13,10,9,12,4,5,1,2,3,8,7,6/E:(7,8)(9,10,11)/CRV:2.3,4.3,5.3,12.2,13.2,14.2/rA:18ClClClClClN2N2N2C3C3C3CCCHHHH/rB:;;;;;;;s6s7;s6s8;s7s8;s1s2s3s9;s4s5s10;s11;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000027428 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C6H4Cl5N3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 291.3492999999999 0 1 AuxInfo=1/0/N:14,11,13,10,9,12,4,5,1,2,3,8,7,6/E:(7,8)(9,10,11)/CRV:2.3,4.3,5.3,12.2,13.2,14.2/rA:18ClClClClClN2N2N2C3C3C3CCCHHHH/rB:;;;;;;;s6s7;s6s8;s7s8;s1s2s3s9;s4s5s10;s11;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-653.inp" -scrdir="/scratch/" chk=000027428-Freq.chk nprocshared=8 mem=31GB #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 000027428 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 35 35 35 14 14 14 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 2 2 2 0 0 0 0 0 0 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 (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| 0.000068 0.000023 0.048457 0.015574 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.911730e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1454.3718768143 188 412 188 73 73 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 291.3492999999999 AuxInfo=1/0/N:14,11,13,10,9,12,4,5,1,2,3,8,7,6/E:(7,8)(9,10,11)/CRV:2.3,4.3,5.3,12.2,13.2,14.2/rA:18ClClClClClN2N2N2C3C3C3CCCHHHH/rB:;;;;;;;s6s7;s6s8;s7s8;s1s2s3s9;s4s5s10;s11;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.012344 0.000000 3.037426 3.021951 0.000000 6.452681 5.165182 6.867273 0.000000 7.079401 5.364466 6.104632 3.070129 0.000000 3.870332 2.942513 3.708839 3.212570 3.247437 0.000000 3.074596 4.071997 3.190695 5.204941 5.170414 2.420139 0.000000 5.165294 5.268363 5.115993 3.782603 3.726517 2.425037 2.416358 0.000000 2.776729 2.811130 2.753162 4.443305 4.453014 1.353458 1.367469 2.718305 0.000000 4.905740 4.306074 4.764629 2.777141 2.768490 1.369787 2.717554 1.358704 2.288249 0.000000 4.341070 5.119630 4.399830 4.886765 4.825141 2.753357 1.365585 1.381659 2.315497 2.319071 0.000000 1.860927 1.837061 1.870704 5.448270 5.473775 2.485704 2.458648 4.252220 1.534373 3.711370 3.704995 0.000000 6.231710 5.137284 6.019043 1.858819 1.863436 2.482443 4.227174 2.428397 3.687344 1.510144 3.688052 4.967989 0.000000 5.236892 6.495579 5.370339 6.130264 6.041128 4.251607 2.468369 2.467197 3.698787 3.691130 1.498293 4.926172 4.894567 0.000000 7.000627 6.175648 6.829758 2.421915 2.421414 3.392169 4.710781 2.494782 4.446119 2.157965 3.873549 5.842309 1.094986 4.816029 0.000000 4.908426 6.586417 5.128589 6.954933 6.871692 4.752889 2.548626 3.384342 3.909694 4.463553 2.144909 4.865469 5.791972 1.098843 5.824326 0.000000 6.130688 7.126820 5.796417 6.521517 5.988154 4.740789 3.198324 2.761115 4.332738 4.028254 2.145116 5.597832 5.062026 1.104870 4.847859 1.802815 0.000000 5.732822 7.083877 6.288204 6.113056 6.446501 4.745597 3.203012 2.757252 4.336033 4.030924 2.145570 5.607166 5.068949 1.104777 4.839202 1.803243 1.771277 0.000000 C6H4Cl5N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 291.3492999999999 AuxInfo=1/0/N:14,11,13,10,9,12,4,5,1,2,3,8,7,6/E:(7,8)(9,10,11)/CRV:2.3,4.3,5.3,12.2,13.2,14.2/rA:18ClClClClClN2N2N2C3C3C3CCCHHHH/rB:;;;;;;;s6s7;s6s8;s7s8;s1s2s3s9;s4s5s10;s11;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;; 0.5017311 0.2499100 0.2127958 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= 6328 NPrTT= 29704 LenC2= 5262 LenP2D= 15999. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 2.22D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 182 182 182 182 182 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -2694.43055845194 -2694.30767253078 0.122885921168 -2694.53702783297 -0.229355302196 -2694.53824964122 -0.001221808244 -2694.61437435724 -0.076124716024 -2694.62153344331 -0.007159086072 -2694.62273766141 -0.001204218096 -2694.62278751299 -0.000049851585 -2694.62279409313 -0.000006580135 -2694.62302830586 -0.000234212732 -2694.62302745903 0.000000846832 -2694.62302867115 -0.000001212126 -2694.62302882033 -0.000000149177 -2694.62302885803 -0.000000037702 -2694.62302885867 -0.000000000637 -2694.62302885874 -0.000000000071 -2694.62302885873 0.000000000009 -2694.62302886 17 2.686526409006e+03 -9.293119581398e+03 2.457598266719e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327351. IVT= 127550 IEndB= 127550 NGot= 4160749568 MDV= 4002797758 LenX= 4002797758 LenY= 4002761973 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= 17766 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 4160749196 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161205613. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 1.47D-14 1.75D-09 XBig12= 2.46D+02 6.90D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 1.47D-14 1.75D-09 XBig12= 1.23D+02 2.63D+00. 54 vectors produced by pass 2 Test12= 1.47D-14 1.75D-09 XBig12= 6.23D-01 1.19D-01. 54 vectors produced by pass 3 Test12= 1.47D-14 1.75D-09 XBig12= 1.90D-03 5.95D-03. 52 vectors produced by pass 4 Test12= 1.47D-14 1.75D-09 XBig12= 1.12D-06 1.11D-04. 20 vectors produced by pass 5 Test12= 1.47D-14 1.75D-09 XBig12= 1.97D-10 1.36D-06. 3 vectors produced by pass 6 Test12= 1.47D-14 1.75D-09 XBig12= 5.71D-14 3.84D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 291 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 144.446 -10.934 143.998 0.590 0.436 113.963 249.246 -31.425 273.759 1.325 1.636 227.386 (Enter /mnt/data/applications/G09/g09/l716.exe) PT589.500S 2017-04-30T03:58:18.000+02:00 -100.73315 -100.73311 -100.73297 -100.72563 -100.72554 -14.06400 -14.06176 -14.06004 -10.09635 -10.04578 -10.04228 -10.04101 -10.03475 -9.92622 -9.21168 -9.21166 -9.21164 -9.20415 -9.20403 -7.03871 -7.03859 -7.03848 -7.03066 -7.03053 -7.02343 -7.02340 -7.02325 -7.02304 -7.02291 -7.02268 -7.01629 -7.01617 -7.01535 -7.01528 -1.00076 -0.89700 -0.88822 -0.85697 -0.83222 -0.77448 -0.77329 -0.76563 -0.72403 -0.69529 -0.66383 -0.58897 -0.57683 -0.55596 -0.49207 -0.47204 -0.44999 -0.44049 -0.43667 -0.42515 -0.42249 -0.40541 -0.39129 -0.38023 -0.35458 -0.34233 -0.32512 -0.31226 -0.30938 -0.30241 -0.30077 -0.28927 -0.28773 -0.28605 -0.28114 -0.27931 -0.27374 -0.25865 -0.25072 -0.14538 -0.13273 -0.09923 -0.07535 -0.05499 -0.05254 -0.01394 0.03391 0.07671 0.08305 0.10902 0.11260 0.12190 0.14781 0.15313 0.15366 0.17213 0.18343 0.20978 0.23016 0.24301 0.25903 0.26718 0.27005 0.28254 0.30317 0.30631 0.31354 0.32792 0.33902 0.34733 0.36333 0.38368 0.39118 0.41343 0.42167 0.43751 0.45094 0.49906 0.50799 0.50995 0.52570 0.54563 0.56049 0.57078 0.59647 0.60213 0.61021 0.61410 0.62570 0.64624 0.66873 0.68113 0.69044 0.69970 0.70328 0.71173 0.72896 0.74029 0.75348 0.76451 0.76817 0.80842 0.82149 0.82544 0.87735 0.92051 0.94390 0.94481 0.96964 0.98000 1.01673 1.03882 1.06711 1.08641 1.14760 1.15428 1.24884 1.29009 1.39124 1.41692 5.84059 5.84324 5.85474 5.86565 5.86697 5.87522 5.87808 5.87933 5.88308 5.88641 5.88886 5.89060 5.89240 5.89923 5.90013 8.57999 8.65986 8.66508 8.68245 8.73019 22.35954 22.38902 22.39552 22.49979 22.53859 22.59796 31.42074 31.48523 31.49857 217.45361 217.53318 217.54965 217.55984 217.61655 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl Cl Cl Cl N N N C C C C C C H H H H 0.121750 0.156959 0.110876 0.053787 0.049930 0.082064 0.041803 -0.017562 0.266231 0.205979 0.072494 -0.780161 -0.745651 -0.740629 0.355361 0.261361 0.252904 0.252503 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 Cl Cl Cl N N N C C C C C C 0.121750 0.156959 0.110876 0.053787 0.049930 0.082064 0.041803 -0.017562 0.266231 0.205979 0.072494 -0.780161 -0.390290 0.026139 0.00000 3.35490145e-01 1.48730972e+00 -7.86116574e-02 1.44446071e+02 -1.09339007e+01 1.43997960e+02 5.89829411e-01 4.35698624e-01 1.13962902e+02 -6.6752 -0.0011 0.0029 0.0036 4.0577 4.3587 15.6777 21.3072 46.5752 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 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|A|A|A 14.3946 21.2547 46.5730 70.3514 82.8163 92.2653 142.4800 170.2115 192.5717 214.8849 218.7843 242.6954 248.3996 293.9613 295.6785 339.3115 380.2753 441.5654 556.8548 594.2527 611.6698 637.2266 691.0450 699.0590 739.9047 764.8007 772.5501 852.7829 911.4867 952.8755 966.6402 1042.2417 1051.0518 1159.2761 1210.7473 1224.8498 1293.0499 1330.4173 1378.9369 1407.0801 1435.2780 1452.3971 1463.4690 1489.6064 3001.5818 3081.2728 3143.7228 3157.9745 24.7183 12.1329 1.0391 10.0612 23.2656 16.6519 14.9509 4.9299 7.0198 19.0596 15.6587 14.3496 15.8225 7.2146 14.3213 16.6910 28.1528 4.8765 6.4605 4.6956 11.8314 9.4907 6.8685 7.2212 7.7144 9.4283 10.8414 9.3941 12.6549 3.4858 4.9731 2.7846 1.6853 4.6347 1.0656 1.7041 4.9151 6.2836 2.1600 2.0666 1.7120 1.0460 5.1746 3.0009 1.0385 1.0961 1.1000 1.0891 0.0030 0.0032 0.0013 0.0293 0.0940 0.0835 0.1788 0.0842 0.1534 0.5185 0.4416 0.4980 0.5752 0.3673 0.7377 1.1322 2.3987 0.5602 1.1803 0.9770 2.6081 2.2706 1.9325 2.0792 2.4883 3.2492 3.8123 4.0252 6.1946 1.8648 2.7378 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