Gaussian 09 GINC-KIMIK2029 CBGUSER 000145709 EM64L-G09RevD.01 21-Jul-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 183.57339999999994 0 1 AuxInfo=1/0/N:12,10,13,6,9,8,4,5,11,7,1,3,2/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,10.3/rA:24ClNNC3C3CC3C3CC3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s2s5;s2s4;s3s6;s5;s1s7;s10;s11s12;s6;s6;s8;s2;s9;s9;s10;s12;s13;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28292.inp" -scrdir="/scratch/" chk=000145709.chk nprocshared=4 mem=7GB #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 000145709 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 12.0000000 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 1.0078250 1.0078250 3 2 2 0 0 0 0 0 0 0 0 0 0 1 1 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 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 R24 R25 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 8 9 9 10 10 11 12 12 13 11 7 8 17 9 23 24 5 6 8 7 10 9 14 15 11 16 18 19 12 20 13 13 21 22 1.7171 1.3767 1.3691 1.0106 1.4589 1.0191 1.0192 1.4231 1.4771 1.3758 1.3966 1.409 1.5397 1.0982 1.0978 1.3994 1.0812 1.096 1.0964 1.3996 1.0863 1.3978 1.3935 1.0868 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A38 A39 A40 A41 A42 7 7 8 9 9 23 5 5 6 4 4 7 4 4 4 9 9 14 2 2 5 2 2 4 3 3 3 6 6 18 5 5 12 1 1 7 10 10 13 11 11 12 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 8 17 17 23 24 24 6 8 8 7 10 10 9 14 15 14 15 15 5 11 11 4 16 16 6 18 19 18 19 19 12 20 20 7 13 13 13 21 21 12 22 22 110.1842 124.8498 124.9659 109.3648 109.605 106.312 126.5146 107.7171 125.7682 107.0651 134.1694 118.7655 112.9491 109.4682 109.6705 109.1564 109.4967 105.8522 107.1059 130.2327 122.6613 107.9276 120.4594 131.613 111.8937 108.8797 109.01 109.8793 109.9674 107.0821 119.2015 120.983 119.8154 121.8658 120.5824 117.5519 120.7842 119.5096 119.7062 121.0356 120.2049 118.7595 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 8 8 17 17 7 7 17 17 23 23 23 24 24 24 6 6 8 8 5 5 5 8 8 8 5 5 6 6 4 4 10 10 4 4 7 7 4 4 4 14 14 14 15 15 15 2 2 5 5 5 5 20 20 1 1 7 7 10 10 21 21 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 7 7 7 7 8 8 8 8 9 9 9 9 9 9 5 5 5 5 6 6 6 6 6 6 8 8 8 8 7 7 7 7 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 5 11 5 11 4 16 4 16 6 18 19 6 18 19 7 10 7 10 9 14 15 9 14 15 2 16 2 16 2 11 2 11 12 20 12 20 3 18 19 3 18 19 3 18 19 1 13 1 13 13 21 13 21 12 22 12 22 11 22 11 22 0.0028 179.992 179.9983 -0.0125 0.0138 179.9709 -179.9817 -0.0246 176.3565 -61.9928 54.5055 60.175 -178.1744 -61.676 179.9778 -0.0368 0.0262 -179.9885 90.0535 -148.1003 -32.3762 -90.0033 31.8429 147.5671 -0.0245 -179.9751 -179.9766 0.0728 -0.0177 179.9922 179.9943 0.0042 -179.9832 -0.0766 0.0008 179.9075 -178.7653 60.161 -57.4656 59.2132 -61.8606 -179.4871 -56.2385 -177.3123 65.0612 -0.0284 -179.9915 179.9593 -0.0038 -0.006 179.9743 -179.9138 0.0666 -179.9651 0.0335 -0.0015 179.9971 0.0064 -179.9922 -179.9739 0.0275 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 144 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 24 24 24 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= 5460 NPrTT= 27333 LenC2= 5028 LenP2D= 17190. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 5.00D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00193 0.00243 0.00863 0.01580 0.01947 0.01959 0.02012 0.02034 0.02051 0.02090 0.02107 0.02128 0.02135 0.02149 0.02187 0.02352 0.03008 0.04134 0.04466 0.05529 0.05611 0.09163 0.09663 0.12695 0.12979 0.15565 0.15911 0.15998 0.16007 0.16014 0.16025 0.16080 0.18447 0.21726 0.22149 0.22331 0.23806 0.24231 0.24881 0.24983 0.25850 0.27706 0.29291 0.33907 0.33936 0.34153 0.34282 0.35096 0.35206 0.35255 0.35435 0.35911 0.37544 0.38809 0.40076 0.41512 0.44084 0.44463 0.44535 0.45399 0.45890 0.45959 0.46286 0.48025 0.50283 0.51002 RFO step: Lambda=-1.12258252D-06. 1 2 3 0.00218258 0.00000561 0.00000000 0.00000643 0.00000476 0.00000476 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 A38 A39 A40 A41 A42 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 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 3.46249 2.62936 2.65429 1.92361 2.78637 1.93415 1.93629 2.75174 2.85062 2.63752 2.72493 2.68582 2.93555 2.08794 2.09817 2.65805 2.05709 2.08949 2.11041 2.66051 2.06988 2.64694 2.69997 2.06958 2.06697 1.89836 2.17556 2.20914 2.00619 1.99556 1.95729 2.21325 1.85774 2.21203 1.86740 2.33924 2.07652 1.97607 1.93572 1.91856 1.87810 1.89209 1.85891 1.88144 2.29186 2.10989 1.91984 2.11007 2.25327 1.92468 1.88966 1.99405 1.89507 1.89752 1.85968 2.07941 2.10469 2.09908 2.07345 2.11430 2.09543 2.12215 2.09446 2.06657 2.08297 2.09732 2.10290 -0.00260 3.13498 -3.12788 0.00970 0.00380 -3.13451 3.12869 -0.00963 -2.87538 -0.80432 1.26457 1.10728 -3.10485 -1.03596 -3.12090 0.03000 0.00172 -3.13056 1.27179 -2.89814 -0.84706 -1.84710 0.26616 2.31723 -0.00337 3.13460 3.11927 -0.02595 0.00053 -3.13754 3.13448 -0.00360 3.13339 -0.00569 0.00197 -3.13711 3.12906 1.06131 -0.95535 0.98358 -1.08417 -3.10083 -1.02045 -3.08820 1.17833 0.00476 -3.13517 -3.14129 0.00197 0.00122 -3.14042 3.14031 -0.00133 -3.13864 0.00154 0.00125 3.14143 -0.00289 3.14012 3.13876 -0.00142 0.00008 0.00003 0.00001 0.00000 0.00025 0.00008 0.00009 0.00001 -0.00003 -0.00009 -0.00003 -0.00003 -0.00016 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00003 -0.00004 0.00001 -0.00003 0.00000 0.00001 -0.00001 -0.00003 0.00000 0.00004 -0.00013 -0.00010 0.00007 0.00008 0.00006 -0.00014 -0.00006 0.00008 -0.00002 0.00004 0.00000 -0.00003 -0.00003 -0.00001 0.00003 0.00004 -0.00003 0.00000 -0.00001 0.00006 -0.00005 -0.00021 0.00005 0.00004 0.00006 0.00008 -0.00001 0.00002 -0.00001 -0.00001 -0.00008 0.00003 0.00004 0.00002 0.00003 -0.00005 -0.00006 0.00002 0.00004 0.00004 0.00003 -0.00001 -0.00002 -0.00007 -0.00002 -0.00002 0.00003 -0.00009 -0.00011 -0.00006 0.00005 0.00002 0.00007 -0.00003 -0.00002 -0.00005 -0.00003 -0.00003 -0.00004 -0.00002 -0.00001 -0.00002 -0.00001 0.00007 0.00002 0.00006 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00004 -0.00003 0.00001 0.00004 -0.00003 -0.00001 0.00002 -0.00004 0.00001 0.00001 0.00000 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 -0.00183 0.00044 0.00024 0.00001 0.00117 0.00047 0.00046 0.00028 0.00046 0.00001 0.00005 0.00008 -0.00002 0.00006 0.00009 0.00020 0.00007 0.00006 -0.00003 0.00008 0.00001 0.00032 -0.00013 0.00007 0.00013 -0.00010 0.00021 -0.00009 -0.00117 -0.00150 -0.00108 0.00033 -0.00001 -0.00032 0.00005 0.00011 -0.00016 0.00027 -0.00010 -0.00024 -0.00009 0.00015 0.00001 -0.00002 -0.00057 0.00059 0.00008 0.00012 -0.00021 -0.00055 -0.00056 0.00013 0.00011 0.00059 0.00029 -0.00014 0.00006 0.00008 0.00050 0.00028 -0.00078 0.00010 0.00014 -0.00024 0.00038 -0.00035 -0.00002 0.00088 0.00077 -0.00029 -0.00040 -0.00133 -0.00065 -0.00012 0.00056 -0.00507 -0.00559 -0.00553 -0.00089 -0.00140 -0.00134 -0.00070 -0.00059 -0.00064 -0.00054 0.00415 0.00415 0.00395 0.00408 0.00408 0.00388 0.00120 0.00045 0.00127 0.00052 -0.00014 -0.00005 -0.00023 -0.00013 0.00017 0.00033 0.00028 0.00044 -0.00186 -0.00093 -0.00166 -0.00185 -0.00092 -0.00165 -0.00189 -0.00095 -0.00168 0.00006 -0.00001 -0.00006 -0.00013 -0.00017 -0.00004 -0.00034 -0.00021 0.00017 -0.00002 0.00024 0.00006 -0.00009 0.00010 -0.00022 -0.00003 0.00069 -0.00009 -0.00010 -0.00001 0.00038 0.00000 0.00006 -0.00003 -0.00024 -0.00016 -0.00004 -0.00007 -0.00077 -0.00002 0.00000 -0.00007 -0.00001 0.00003 -0.00015 -0.00012 0.00003 -0.00014 0.00007 -0.00001 -0.00007 -0.00012 -0.00012 0.00025 -0.00144 -0.00094 -0.00067 0.00045 0.00020 -0.00064 -0.00029 0.00038 -0.00010 0.00034 -0.00011 -0.00021 -0.00041 0.00001 0.00039 0.00023 -0.00010 -0.00014 -0.00002 0.00026 -0.00024 -0.00100 0.00060 -0.00031 0.00027 0.00005 0.00047 0.00013 0.00004 -0.00017 -0.00042 0.00005 0.00036 0.00008 0.00008 -0.00017 -0.00034 0.00016 0.00018 -0.00001 -0.00028 -0.00080 -0.00106 -0.00024 -0.00004 0.00056 0.00076 -0.00260 -0.00249 -0.00168 0.00084 0.00095 0.00177 -0.00080 -0.00048 -0.00038 -0.00007 -0.00390 -0.00428 -0.00400 -0.00441 -0.00478 -0.00450 0.00039 0.00017 0.00081 0.00060 0.00024 0.00048 -0.00001 0.00022 -0.00083 -0.00053 -0.00048 -0.00019 0.00201 0.00169 0.00097 0.00222 0.00190 0.00118 0.00197 0.00166 0.00094 0.00025 0.00052 -0.00005 0.00023 0.00032 0.00027 0.00002 -0.00003 -0.00011 0.00018 -0.00039 -0.00011 0.00012 -0.00017 0.00017 -0.00012 -0.00114 0.00034 0.00014 0.00000 0.00156 0.00047 0.00051 0.00024 0.00022 -0.00015 0.00001 0.00002 -0.00079 0.00004 0.00009 0.00013 0.00007 0.00008 -0.00018 -0.00004 0.00004 0.00019 -0.00006 0.00006 0.00006 -0.00022 0.00009 0.00016 -0.00258 -0.00241 -0.00171 0.00078 0.00018 -0.00096 -0.00024 0.00049 -0.00026 0.00061 -0.00020 -0.00045 -0.00050 0.00016 0.00039 0.00021 -0.00066 0.00045 0.00007 0.00038 -0.00045 -0.00155 0.00004 -0.00017 0.00039 0.00065 0.00076 -0.00001 0.00010 -0.00009 0.00008 0.00033 -0.00041 0.00018 0.00022 -0.00041 0.00004 -0.00020 0.00016 0.00087 0.00050 -0.00109 -0.00146 -0.00157 -0.00069 0.00044 0.00131 -0.00768 -0.00809 -0.00721 -0.00004 -0.00044 0.00043 -0.00149 -0.00107 -0.00103 -0.00061 0.00025 -0.00013 -0.00005 -0.00033 -0.00070 -0.00062 0.00159 0.00062 0.00208 0.00111 0.00010 0.00043 -0.00024 0.00009 -0.00066 -0.00020 -0.00021 0.00026 0.00014 0.00076 -0.00069 0.00036 0.00098 -0.00047 0.00009 0.00071 -0.00074 0.00030 0.00051 -0.00011 0.00009 0.00015 0.00023 -0.00032 -0.00023 0.00006 0.00016 -0.00015 -0.00005 0.00004 -0.00007 -0.00005 -0.00015 3.46135 2.62970 2.65443 1.92362 2.78793 1.93462 1.93680 2.75199 2.85083 2.63738 2.72494 2.68584 2.93477 2.08798 2.09826 2.65818 2.05715 2.08958 2.11023 2.66047 2.06992 2.64713 2.69991 2.06964 2.06703 1.89814 2.17565 2.20929 2.00361 1.99315 1.95558 2.21403 1.85792 2.21107 1.86716 2.33973 2.07626 1.97667 1.93552 1.91811 1.87759 1.89224 1.85930 1.88164 2.29119 2.11034 1.91991 2.11045 2.25282 1.92313 1.88970 1.99388 1.89545 1.89817 1.86043 2.07940 2.10479 2.09899 2.07353 2.11463 2.09502 2.12233 2.09468 2.06617 2.08301 2.09712 2.10305 -0.00173 3.13547 -3.12897 0.00823 0.00224 -3.13520 3.12912 -0.00831 -2.88306 -0.81240 1.25736 1.10724 -3.10529 -1.03552 -3.12240 0.02892 0.00070 -3.13117 1.27203 -2.89826 -0.84711 -1.84744 0.26545 2.31661 -0.00178 3.13522 3.12135 -0.02483 0.00063 -3.13711 3.13424 -0.00351 3.13272 -0.00589 0.00176 -3.13685 3.12920 1.06207 -0.95603 0.98394 -1.08319 -3.10129 -1.02036 -3.08749 1.17758 0.00506 -3.13466 -3.14140 0.00206 0.00137 -3.14019 3.14000 -0.00156 -3.13859 0.00169 0.00109 3.14137 -0.00285 3.14006 3.13871 -0.00157 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000251 0.000053 0.007856 0.002183 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.441545e-06 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 R24 R25 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 8 9 9 10 10 11 12 12 13 11 7 8 17 9 23 24 5 6 8 7 10 9 14 15 11 16 18 19 12 20 13 13 21 22 1.8323 1.3914 1.4046 1.0179 1.4745 1.0235 1.0246 1.4562 1.5085 1.3957 1.442 1.4213 1.5534 1.1049 1.1103 1.4066 1.0886 1.1057 1.1168 1.4079 1.0953 1.4007 1.4288 1.0952 1.0938 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 A38 A39 A40 A41 A42 7 7 8 9 9 23 5 5 6 4 4 7 4 4 4 9 9 14 2 2 5 2 2 4 3 3 3 6 6 18 5 5 12 1 1 7 10 10 13 11 11 12 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 8 17 17 23 24 24 6 8 8 7 10 10 9 14 15 14 15 15 5 11 11 4 16 16 6 18 19 18 19 19 12 20 20 7 13 13 13 21 21 12 22 22 108.768 124.6504 126.5743 114.9462 114.3374 112.1445 126.8097 106.4404 126.74 106.9939 134.0285 118.9756 113.2203 110.9084 109.9254 107.607 108.4086 106.5077 107.7984 131.3138 120.8875 109.999 120.898 129.1027 110.276 108.2694 114.2508 108.5795 108.7199 106.5516 119.1414 120.5901 120.2684 118.7998 121.1406 120.0595 121.5901 120.0039 118.406 119.3454 120.1673 120.4872 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 8 8 17 17 7 7 17 17 23 23 23 24 24 24 6 6 8 8 5 5 5 8 8 8 5 5 6 6 4 4 10 10 4 4 7 7 4 4 4 14 14 14 15 15 15 2 2 5 5 5 5 20 20 1 1 7 7 10 10 21 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 7 7 7 7 8 8 8 8 9 9 9 9 9 9 5 5 5 5 6 6 6 6 6 6 8 8 8 8 7 7 7 7 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 5 11 5 11 4 16 4 16 6 18 19 6 18 19 7 10 7 10 9 14 15 9 14 15 2 16 2 16 2 11 2 11 12 20 12 20 3 18 19 3 18 19 3 18 19 1 13 1 13 13 21 13 21 12 22 12 22 11 22 11 -0.149 179.6209 -179.2144 0.5555 0.2179 -179.5943 179.2606 -0.5517 -164.747 -46.0839 72.4548 63.4422 -177.8947 -59.356 -178.8145 1.7188 0.0987 -179.368 72.8679 -166.0511 -48.5331 -105.8313 15.2497 132.7677 -0.1931 179.5993 178.721 -1.4866 0.0306 -179.768 179.5923 -0.2063 179.53 -0.3262 0.1129 -179.7432 179.282 60.8086 -54.7375 56.3551 -62.1183 -177.6643 -58.4675 -176.9409 67.5131 0.2727 -179.6319 -179.9826 0.1128 0.0701 -179.9329 179.9267 -0.0762 -179.831 0.088 0.0714 179.9904 -0.1654 179.9158 179.8375 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 0 183.57339999999994 AuxInfo=1/0/N:12,10,13,6,9,8,4,5,11,7,1,3,2/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,10.3/rA:24ClNNC3C3CC3C3CC3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s2s5;s2s4;s3s6;s5;s1s7;s10;s11s12;s6;s6;s8;s2;s9;s9;s10;s12;s13;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.220982 0.000000 8.578638 5.857511 0.000000 4.969617 2.219638 3.799783 0.000000 4.037335 2.230926 4.731581 1.423072 0.000000 6.425974 3.651636 2.484838 1.477118 2.590090 0.000000 2.728372 1.376708 5.902995 2.267647 1.396635 3.703538 0.000000 4.566177 1.369070 4.699298 1.375809 2.260447 2.539771 2.251743 0.000000 7.162709 4.473324 1.458947 2.515172 3.445652 1.539691 4.523451 3.400059 0.000000 4.547584 3.557498 5.047287 2.608575 1.409000 3.288506 2.414506 3.655171 3.963105 0.000000 1.717139 2.518390 7.107136 3.611953 2.453235 4.988267 1.399384 3.621716 5.740776 2.830465 0.000000 4.010048 4.121466 6.395439 3.812621 2.422477 4.666988 2.763938 4.612636 5.290510 1.399597 2.429843 0.000000 2.710147 3.723001 7.294092 4.194145 2.800397 5.355974 2.392028 4.597290 6.038278 2.428360 1.397830 1.393460 0.000000 6.986385 3.992258 2.728513 2.114086 3.409807 1.098248 4.333624 2.713440 2.164848 4.243913 5.680351 5.595668 6.189089 0.000000 6.748721 4.289990 2.710969 2.116269 2.762986 1.097761 4.052948 3.359964 2.168861 3.023947 5.187356 4.404356 5.303454 1.752104 0.000000 5.318963 2.131684 4.859691 2.244447 3.326827 2.982840 3.266391 1.081195 3.704180 4.705814 4.588137 5.693624 5.643804 2.789576 3.924776 0.000000 2.989653 1.010635 6.730908 3.192631 3.205808 4.580274 2.122927 2.116984 5.349900 4.474610 2.868038 4.863599 4.222347 4.805967 5.263996 2.498497 0.000000 7.154596 4.332464 2.089161 2.776534 3.840335 2.172450 4.652386 3.228249 1.096011 4.606291 5.912278 5.860415 6.409598 2.509082 3.075184 3.293772 5.075637 0.000000 6.884099 4.578771 2.091127 2.757682 3.247770 2.173889 4.357244 3.767344 1.096435 3.483194 5.402150 4.701510 5.521011 3.074036 2.536564 4.284598 5.481853 1.763347 0.000000 5.633658 4.408315 4.502434 2.961116 2.177398 3.129772 3.408458 4.224085 3.670272 1.086267 3.916597 2.156547 3.408176 4.118276 2.584811 5.195836 5.377276 4.512004 3.151885 0.000000 4.860441 5.206629 6.895302 4.737653 3.407420 5.402533 3.850714 5.644098 5.932284 2.153707 3.409350 1.086792 2.150297 6.362524 4.980567 6.721713 5.946648 6.601337 5.250300 2.475020 0.000000 2.869687 4.653436 8.324871 5.280484 3.888086 6.435952 3.387772 5.628221 7.084516 3.403321 2.160461 2.141035 1.087907 7.272436 6.343336 6.654101 5.015459 7.452323 6.510044 4.289907 2.455472 0.000000 9.118340 6.487668 1.019118 4.543061 5.390128 3.365811 6.519227 5.384117 2.037926 5.640311 7.671190 6.921862 7.822893 3.672530 3.632368 5.520831 7.329961 2.385891 2.341239 5.083632 7.369273 8.820400 0.000000 8.779865 6.230495 1.019172 4.054397 4.795137 2.690586 6.088412 5.145400 2.040848 4.856978 7.209953 6.183770 7.224739 3.039862 2.485977 5.444215 7.166169 2.938364 2.389390 4.131950 6.554707 8.223526 1.631185 0.000000 1.5939774 0.3755313 0.3156024 -9.92809 -9.91058 -9.90302 -9.90027 -9.89991 -9.89839 -9.89325 -9.88992 -9.19382 -7.01898 -7.00555 -7.00541 -0.91959 -0.82597 -0.80968 -0.76822 -0.72889 -0.68157 -0.66294 -0.64607 -0.57343 -0.56166 -0.54659 -0.50372 -0.49377 -0.44740 -0.43709 -0.42806 -0.41822 -0.40230 -0.39836 -0.39415 -0.38074 -0.36154 -0.33932 -0.33548 -0.32835 -0.31860 -0.31036 -0.29561 -0.28998 -0.27710 -0.23376 -0.20961 -0.17947 -0.17279 -0.04705 -0.00911 0.02321 0.02845 0.05780 0.06792 0.09535 0.11363 0.12100 0.12299 0.13331 0.14107 0.14653 0.15385 0.16471 0.17358 0.18914 0.19442 0.19765 0.20873 0.21821 0.23035 0.25020 0.25509 0.26631 0.27219 0.27884 0.28797 0.29385 0.32230 0.32494 0.33981 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7.911978 3.560741 3.708607 5.734188 7.582218 2.384754 2.630757 5.033677 7.357056 8.912260 0.000000 9.039152 6.453953 1.024641 4.184513 4.917779 2.776341 6.271676 5.333175 2.114058 4.938157 7.363845 6.269326 7.374710 3.060070 2.568449 5.622562 7.410065 2.994315 2.547048 4.166664 6.627039 8.380009 1.699436 0.000000 1.5361070 0.3662518 0.3064262 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= 154 154 154 154 154 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5460 NPrTT= 27333 LenC2= 5011 LenP2D= 17065. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 5.62D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 154 154 154 154 154 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -956.176288540692 -956.203630249100 -0.027341708407 -956.401358616187 -0.197728367087 -956.404803384457 -0.003444768269 -956.460562957447 -0.055759572990 -956.461146016369 -0.000583058923 -956.461205499682 -0.000059483312 -956.461227224634 -0.000021724953 -956.461229031355 -0.000001806721 -956.461264559006 -0.000035527651 -956.461264676097 -0.000000117090 -956.461264637591 0.000000038506 -956.461264778999 -0.000000141408 -956.461264782132 -0.000000003133 -956.461264782201 -0.000000000069 -956.461264782224 -0.000000000023 -956.461264782211 0.000000000013 -956.461264782 17 9.536256792426e+02 -3.921954061645e+03 1.174875339338e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 939524096 MDV= 856473139 LenX= 856473139 LenY= 856447098 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.94081717e-01 -5.79344554e-03 -3.16096324e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.036458829 -0.032415492 -0.007558276 0.026812393 -0.021445102 -0.006005329 -0.012739542 0.000872723 0.004483756 -0.019420196 0.002571817 0.004869124 -0.008076683 0.023596555 0.001465881 -0.012413084 0.000145926 0.000497528 0.024076853 -0.016027169 -0.004825563 -0.009765589 -0.007535846 0.000990568 0.005857431 -0.000518706 -0.000369974 -0.004962714 0.007654382 0.001244686 -0.026871199 0.030963124 0.006035771 -0.018496897 0.010382475 0.003538633 0.020229344 -0.006141425 -0.003583149 -0.006096304 -0.002486349 0.000788201 -0.001440012 0.007159209 0.003087057 -0.004988322 -0.002313128 0.001160668 0.005510015 -0.004410243 -0.000990074 0.000912503 -0.006284011 -0.001566577 0.015427208 0.003733292 -0.006301349 -0.005354425 0.003488935 0.001133022 0.001762325 0.005264092 0.000038853 0.005657524 -0.000663554 -0.000937178 -0.010078165 -0.002594425 -0.007836265 -0.002001292 0.007002917 0.010639986 0.036458829 0.011642190 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -956.477919380150 -956.477946930165 -0.000027550015 -956.477944774106 0.000002156060 -956.477948338464 -0.000003564358 -956.477948413934 -0.000000075471 -956.477948427048 -0.000000013114 -956.477948428052 -0.000000001004 -956.477948428149 -0.000000000098 -956.477948428142 0.000000000008 -956.477948428161 -0.000000000020 -956.477948428 10 9.526600693867e+02 -3.893031886751e+03 1.161082647490e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 939524096 MDV= 856473139 LenX= 856473139 LenY= 856447098 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 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 -100.705581 -14.048448 -13.969536 -9.963622 -9.947649 -9.935139 -9.918050 -9.911736 -9.910593 -9.906773 -9.906106 -9.904262 -9.896200 -9.184462 -7.010028 -6.996532 -6.996381 -0.904570 -0.797808 -0.795201 -0.757898 -0.721597 -0.673352 -0.663077 -0.645516 -0.567395 -0.558167 -0.546691 -0.501162 -0.489749 -0.446264 -0.437594 -0.427305 -0.414685 -0.395083 -0.390981 -0.387421 -0.376548 -0.359954 -0.340346 -0.333207 -0.322103 -0.313909 -0.308821 -0.293791 -0.284648 -0.272988 -0.235847 -0.206976 -0.185102 -0.170187 -0.049615 -0.018632 -0.017910 0.021640 0.055491 0.066729 0.093668 0.106352 0.112782 0.114937 0.125539 0.137495 0.143814 0.151115 0.161554 0.170880 0.178739 0.193265 0.197579 0.201081 0.209825 0.213054 0.243820 0.244821 0.259974 0.268213 0.274943 0.284839 0.289748 0.320068 0.326312 0.332135 0.341820 0.348605 0.356966 0.365490 0.370339 0.380057 0.386855 0.391437 0.400752 0.411483 0.418728 0.438176 0.439989 0.456829 0.462749 0.474378 0.509224 0.512927 0.524902 0.529208 0.535702 0.574467 0.583677 0.593797 0.607751 0.620985 0.647267 0.660252 0.669904 0.694123 0.697710 0.739054 0.749093 0.776008 0.822351 0.833768 0.859150 0.898872 0.921851 0.937975 0.947869 0.955732 0.978639 0.992623 0.998732 1.025516 1.072549 1.090299 1.103800 1.120766 1.142774 1.174989 1.179419 1.230852 1.246707 1.288712 1.325317 1.416928 1.442755 1.482862 5.875882 5.908795 5.912715 8.816663 22.291591 22.510060 22.549290 22.570989 22.596224 22.640753 22.671466 22.689020 22.743464 22.790902 31.466042 31.494694 217.718318 137.016933 22.045214 22.050171 15.955859 15.952965 15.955696 15.960206 15.955424 15.952767 15.954898 15.956412 15.954749 15.956919 21.398302 20.479580 20.497216 20.497886 1.822962 2.181199 1.768584 1.943244 1.827516 1.684905 1.878520 1.609268 1.544168 1.526688 1.548913 1.470358 1.492344 1.337374 1.310955 1.399070 1.307456 1.387917 1.588277 1.298490 1.229505 1.309473 1.505482 1.341493 1.373860 1.490696 1.468892 1.311372 1.524201 2.340565 1.585548 1.312774 1.464677 1.602097 1.510963 1.763615 2.506525 1.656278 1.289836 1.161995 1.097662 1.500583 1.432111 1.333910 1.313434 1.191258 1.257945 1.159937 1.306742 1.213416 1.402452 1.347315 1.278893 1.216401 1.284840 1.792630 1.249835 1.335723 1.347613 1.604046 1.430429 1.313694 1.499392 1.593232 1.366299 1.998147 1.759072 1.793302 1.671273 1.641932 1.621834 1.975547 1.910701 1.587809 1.951833 2.195323 2.314161 1.739111 2.145010 2.402977 2.117386 2.141307 2.465337 2.056274 1.954019 1.813337 2.025525 2.013963 2.112416 2.545730 2.267052 2.931629 2.275376 2.560853 2.945558 3.024681 3.104103 2.580035 2.226393 2.312153 2.842028 2.932807 2.439447 2.948178 2.939816 2.919299 2.977317 3.219301 2.686223 2.927155 2.913289 3.067286 2.733217 2.606430 2.934226 2.960527 2.791684 2.972716 3.104521 2.713707 2.740812 3.087549 3.044947 2.993890 3.118985 3.633839 16.518494 16.516548 16.580274 34.861118 57.408705 57.407865 57.406026 57.402595 57.409988 57.397859 57.389775 57.399773 57.392372 57.381578 80.073612 80.072525 561.932781 9.526600693867D+02 PT1025.300S 2017-07-21T14:04:48.000+02:00 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 24 Cl N N C C C C C C C C C C H H H H H H H H H H H -0.009094 -0.377531 -0.520582 0.398844 0.168911 -0.541644 0.358758 -0.444390 -0.434730 -0.439916 -0.361755 -0.239605 -0.230985 0.231144 0.201386 0.274353 0.313088 0.226325 0.203390 0.235756 0.229775 0.245145 0.263648 0.249707 0.00000 -9.93514 -9.91805 -9.91174 -9.91059 -9.90677 -9.90611 -9.90426 -9.89620 -9.18446 -7.01003 -6.99653 -6.99638 -0.90457 -0.79781 -0.79520 -0.75790 -0.72160 -0.67335 -0.66308 -0.64552 -0.56740 -0.55817 -0.54669 -0.50116 -0.48975 -0.44626 -0.43759 -0.42731 -0.41469 -0.39508 -0.39098 -0.38742 -0.37655 -0.35995 -0.34035 -0.33321 -0.32210 -0.31391 -0.30882 -0.29379 -0.28465 -0.27299 -0.23585 -0.20698 -0.18510 -0.17019 -0.04961 -0.01863 -0.01791 0.02164 0.05549 0.06673 0.09367 0.10635 0.11278 0.11494 0.12554 0.13749 0.14381 0.15112 0.16155 0.17088 0.17874 0.19327 0.19758 0.20108 0.20982 0.21305 0.24382 0.24482 0.25997 0.26821 0.27494 0.28484 0.28975 0.32007 0.32631 0.33214 0.34182 0.34860 0.35697 0.36549 0.37034 0.38006 0.38686 0.39144 0.40075 0.41148 0.41873 0.43818 0.43999 0.45683 0.46275 0.47438 0.50922 0.51293 0.52490 0.52921 0.53570 0.57447 0.58368 0.59380 0.60775 0.62099 0.64727 0.66025 0.66990 0.69412 0.69771 0.73905 0.74909 0.77601 0.82235 0.83377 0.85915 0.89887 0.92185 0.93798 0.94787 0.95573 0.97864 0.99262 0.99873 1.02552 1.07255 1.09030 1.10380 1.12077 1.14277 1.17499 1.17942 1.23085 1.24671 1.28871 1.32532 1.41693 1.44276 1.48286 5.87588 5.90880 5.91272 8.81666 22.29159 22.51006 22.54929 22.57099 22.59622 22.64075 22.67147 22.68902 22.74346 22.79090 31.46604 31.49469 217.71832 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 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143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 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 H 1S|2S|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|24 H 1S|2S 0.74383 1.22403 0.97457 1.01040 1.08528 0.92999 1.79016 1.79501 1.80237 0.22843 0.22799 0.22794 0.76127 0.82357 0.91212 0.73254 0.82618 0.98011 1.15911 0.83117 0.82646 0.72083 0.98889 0.98456 1.15187 0.13411 0.15000 0.45085 1.15929 0.83125 0.83021 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0.24146 0.50264 0.21920 0.50306 0.23523 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 24 Cl N N C C C C C C C C C C H H H H H H H H H H H -0.075795 -0.397844 -0.574860 0.386780 0.145432 -0.529532 0.347627 -0.423964 -0.392333 -0.420050 -0.249252 -0.240504 -0.262313 0.231946 0.199446 0.271491 0.316953 0.219673 0.201634 0.234393 0.224334 0.246871 0.278155 0.261711 0.00000 -6.15993018e-01 5.18725148e-02 -1.54775394e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5657 0.1318 -0.3934 1.6197 -86.5603 -69.2718 -86.6626 -4.3595 2.8200 -0.2098 -5.7287 11.5597 -5.8310 -4.3595 2.8200 -0.2098 -69.9365 2.8980 7.0336 -17.8972 49.6586 -15.0042 -32.8832 6.1785 6.2141 -1.5711 -3518.5366 -771.4267 -185.7868 4.0620 135.4295 115.5390 11.7950 42.6452 16.6714 -637.9797 -571.3435 -198.8254 -8.4483 -2.7679 31.4255 0 -956.4779484 4.805E-9 1.051E-4 -4.2591713,8.594385,-4.3352137,-3.2412018,2.0966104,-0.1559943 C01 [X(C10H11Cl1N2)] -0.615993 0.0518725 -0.1547754 @ 0.000045763 -0.000074386 -0.000004128 0.000047652 -0.000058991 0.000203283 -0.000363531 -0.000256313 0.000277184 0.000121217 -0.000016763 0.000107607 -0.000027829 0.000084319 -0.000070810 -0.000172281 -0.000011965 -0.000021171 -0.000044819 0.000019694 -0.000064888 -0.000070628 0.000048661 -0.000136951 0.000469623 -0.000002518 -0.000137061 0.000091636 -0.000043557 -0.000040533 -0.000109206 0.000129926 0.000022209 -0.000120155 -0.000054713 0.000017629 0.000072357 0.000031922 -0.000000716 -0.000006992 -0.000017475 -0.000059829 0.000030502 0.000015586 0.000007588 -0.000048158 0.000017391 -0.000000897 0.000012851 0.000016272 -0.000017910 -0.000026774 -0.000039560 0.000020816 -0.000048581 -0.000000206 0.000010386 -0.000010442 0.000010297 -0.000007160 0.000037061 0.000004290 -0.000004973 -0.000003018 -0.000010541 0.000000257 0.000058443 0.000103467 -0.000119424 0.000065308 0.000105162 0.000019491 183.57339999999994 AuxInfo=1/0/N:12,10,13,6,9,8,4,5,11,7,1,3,2/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,10.3/rA:24ClNNC3C3CC3C3CC3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s2s5;s2s4;s3s6;s5;s1s7;s10;s11s12;s6;s6;s8;s2;s9;s9;s10;s12;s13;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000145709 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H11ClN2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 183.57339999999994 0 1 AuxInfo=1/0/N:12,10,13,6,9,8,4,5,11,7,1,3,2/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,10.3/rA:24ClNNC3C3CC3C3CC3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s2s5;s2s4;s3s6;s5;s1s7;s10;s11s12;s6;s6;s8;s2;s9;s9;s10;s12;s13;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28809.inp" -scrdir="/scratch/" chk=000145709-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 000145709 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 12.0000000 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 1.0078250 1.0078250 3 2 2 0 0 0 0 0 0 0 0 0 0 1 1 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 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| 0.000499 0.000107 0.017128 0.005964 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.769070e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 822.8111949399 160 368 160 51 51 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 24 24 24 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 0 183.57339999999994 AuxInfo=1/0/N:12,10,13,6,9,8,4,5,11,7,1,3,2/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,10.3/rA:24ClNNC3C3CC3C3CC3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s2s5;s2s4;s3s6;s5;s1s7;s10;s11s12;s6;s6;s8;s2;s9;s9;s10;s12;s13;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.256463 0.000000 8.712237 6.007755 0.000000 5.094913 2.293869 3.839317 0.000000 4.154657 2.289503 4.716043 1.456160 0.000000 6.585583 3.756780 2.484907 1.508481 2.651062 0.000000 2.796217 1.391398 5.966113 2.329605 1.441971 3.798269 0.000000 4.637224 1.404589 4.845235 1.395718 2.284477 2.596612 2.272977 0.000000 7.269570 4.638920 1.474485 2.556647 3.373012 1.553429 4.557468 3.591268 0.000000 4.684750 3.623191 4.952054 2.649009 1.421275 3.353111 2.466769 3.692129 3.770863 0.000000 1.832269 2.549225 7.125274 3.669396 2.477934 5.074281 1.406577 3.657630 5.715803 2.852796 0.000000 4.148455 4.177185 6.299909 3.861436 2.439463 4.740276 2.805593 4.650979 5.105265 1.407880 2.442307 0.000000 2.823758 3.775858 7.278668 4.274313 2.848541 5.465908 2.431904 4.653090 5.952942 2.476071 1.400700 1.428763 0.000000 7.179353 4.103238 2.676081 2.164695 3.530186 1.104889 4.468312 2.753847 2.161546 4.392552 5.825068 5.756835 6.374747 0.000000 6.958761 4.381176 2.707605 2.156355 2.907067 1.110304 4.194802 3.366617 2.176064 3.241599 5.339797 4.622331 5.524152 1.775024 0.000000 5.398339 2.174429 5.046427 2.247113 3.353468 3.006879 3.298978 1.088564 3.968941 4.743445 4.642717 5.738461 5.711974 2.749387 3.859295 0.000000 2.991671 1.017933 6.918288 3.274930 3.270775 4.694663 2.140737 2.170936 5.561549 4.545191 2.907041 4.923090 4.272849 4.918725 5.347394 2.572785 0.000000 7.212070 4.505454 2.102116 2.802742 3.714396 2.174923 4.641676 3.466280 1.105712 4.342216 5.831260 5.587723 6.241178 2.488487 3.082953 3.677503 5.317907 0.000000 6.923205 4.708888 2.184946 2.762338 3.069638 2.184927 4.316383 3.936589 1.116781 3.112166 5.276946 4.343769 5.298327 3.081975 2.548530 4.546547 5.665796 1.781392 0.000000 5.780066 4.481335 4.347186 2.992555 2.191858 3.179015 3.467965 4.262383 3.401313 1.095336 3.948035 2.176346 3.466179 4.259301 2.829350 5.228627 5.455720 4.182725 2.666792 0.000000 4.998426 5.271590 6.774706 4.797488 3.435866 5.486292 3.900491 5.694255 5.714478 2.173382 3.423538 1.095174 2.174746 6.542501 5.228722 6.776900 6.012736 6.286161 4.842959 2.507638 0.000000 2.964026 4.699369 8.309063 5.365715 3.942289 6.553408 3.424524 5.684520 6.996853 3.462994 2.167525 2.196242 1.093793 7.467704 6.577938 6.723435 5.054530 7.273825 6.284974 4.363888 2.504773 0.000000 9.344727 6.703428 1.023508 4.643910 5.462697 3.401384 6.667205 5.576622 2.120069 5.648022 7.785549 6.933475 7.911978 3.560741 3.708607 5.734188 7.582217 2.384753 2.630757 5.033677 7.357056 8.912260 0.000000 9.039152 6.453954 1.024641 4.184513 4.917779 2.776341 6.271677 5.333175 2.114058 4.938158 7.363845 6.269326 7.374710 3.060071 2.568450 5.622562 7.410065 2.994316 2.547048 4.166665 6.627040 8.380009 1.699436 0.000000 C10H11ClN2 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 0 183.57339999999994 AuxInfo=1/0/N:12,10,13,6,9,8,4,5,11,7,1,3,2/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,10.3/rA:24ClNNC3C3CC3C3CC3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s2s5;s2s4;s3s6;s5;s1s7;s10;s11s12;s6;s6;s8;s2;s9;s9;s10;s12;s13;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.5361067 0.3662518 0.3064262 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= 5460 NPrTT= 27333 LenC2= 5011 LenP2D= 17065. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 5.62D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 153 153 153 154 154 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -956.229826125957 -955.668945675059 0.560880450898 -956.272957052335 -0.604011377276 -956.459329846440 -0.186372794105 -956.461299578239 -0.001969731799 -956.477038746905 -0.015739168666 -956.477543709395 -0.000504962490 -956.477772216565 -0.000228507171 -956.477818105822 -0.000045889257 -956.477822764094 -0.000004658272 -956.477824241973 -0.000001477879 -956.477888288262 -0.000064046289 -956.477888520316 -0.000000232053 -956.477888448140 0.000000072176 -956.477888606713 -0.000000158573 -956.477888618479 -0.000000011766 -956.477888618563 -0.000000000084 -956.477888618611 -0.000000000048 -956.477888618616 -0.000000000006 -956.477888619 19 9.526601747394e+02 -3.893031762628e+03 1.161082504331e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137782. IVT= 97582 IEndB= 97582 NGot= 939524096 MDV= 856472875 LenX= 856472875 LenY= 856446834 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= 12880 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85047401. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 7.41D-15 1.33D-09 XBig12= 3.65D+02 1.04D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 7.41D-15 1.33D-09 XBig12= 7.40D+01 1.36D+00. 72 vectors produced by pass 2 Test12= 7.41D-15 1.33D-09 XBig12= 6.06D-01 6.84D-02. 72 vectors produced by pass 3 Test12= 7.41D-15 1.33D-09 XBig12= 2.34D-04 1.46D-03. 49 vectors produced by pass 4 Test12= 7.41D-15 1.33D-09 XBig12= 4.45D-08 2.03D-05. 7 vectors produced by pass 5 Test12= 7.41D-15 1.33D-09 XBig12= 3.49D-12 1.83D-07. 2 vectors produced by pass 6 Test12= 7.41D-15 1.33D-09 XBig12= 1.00D-15 3.96D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 346 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 176.396 -3.661 145.153 -8.659 -1.953 67.346 302.511 -1.768 318.451 -25.844 -7.815 104.155 (Enter /mnt/data/applications/G09/g09/l716.exe) PT985.200S 2017-07-21T14:09:42.000+02:00 -100.70560 -14.04845 -13.96953 -9.96362 -9.94764 -9.93513 -9.91805 -9.91173 -9.91059 -9.90677 -9.90610 -9.90425 -9.89620 -9.18448 -7.01005 -6.99655 -6.99640 -0.90457 -0.79781 -0.79520 -0.75790 -0.72159 -0.67335 -0.66308 -0.64551 -0.56739 -0.55817 -0.54669 -0.50116 -0.48975 -0.44626 -0.43759 -0.42730 -0.41468 -0.39508 -0.39098 -0.38742 -0.37655 -0.35995 -0.34035 -0.33321 -0.32210 -0.31391 -0.30882 -0.29379 -0.28465 -0.27299 -0.23585 -0.20698 -0.18510 -0.17019 -0.04962 -0.01863 -0.01791 0.02164 0.05550 0.06673 0.09367 0.10636 0.11279 0.11495 0.12554 0.13750 0.14382 0.15112 0.16156 0.17089 0.17874 0.19328 0.19758 0.20110 0.20984 0.21306 0.24382 0.24485 0.25998 0.26826 0.27497 0.28485 0.28976 0.32012 0.32633 0.33214 0.34184 0.34861 0.35698 0.36552 0.37033 0.38005 0.38694 0.39146 0.40076 0.41148 0.41873 0.43823 0.44000 0.45683 0.46275 0.47439 0.50921 0.51292 0.52493 0.52920 0.53569 0.57447 0.58368 0.59381 0.60774 0.62099 0.64726 0.66023 0.66982 0.69410 0.69769 0.73904 0.74909 0.77597 0.82233 0.83375 0.85914 0.89887 0.92183 0.93796 0.94787 0.95573 0.97864 0.99262 0.99873 1.02552 1.07254 1.09030 1.10381 1.12078 1.14276 1.17502 1.17942 1.23084 1.24670 1.28872 1.32533 1.41693 1.44277 1.48286 5.87586 5.90873 5.91269 8.81663 22.29160 22.51007 22.54929 22.57099 22.59623 22.64076 22.67147 22.68902 22.74347 22.79091 31.46604 31.49470 217.71829 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 24 Cl N N C C C C C C C C C C H H H H H H H H H H H -0.075817 -0.397908 -0.574894 0.386866 0.145405 -0.529557 0.347683 -0.423943 -0.392310 -0.420129 -0.249189 -0.240450 -0.262340 0.231939 0.199434 0.271490 0.316970 0.219656 0.201635 0.234394 0.224311 0.246886 0.278156 0.261711 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl N N C C C C C C C C C C -0.075817 -0.080938 -0.035027 0.386866 0.145405 -0.098184 0.347683 -0.152452 0.028981 -0.185735 -0.249189 -0.016139 -0.015454 0.00000 6.16056564e-01 -1.11392215e-02 1.63033033e-01 1.76395750e+02 -3.66077989e+00 1.45153489e+02 -8.65925696e+00 -1.95268544e+00 6.73458618e+01 -11.2712 -9.8677 -0.0022 0.0009 0.0016 1.6086 45.9280 60.5119 77.2697 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 45.9042 60.4993 77.2365 144.9016 164.3417 202.6751 209.8197 239.4292 255.3659 335.1441 365.7966 390.6241 493.7954 498.2558 541.7478 559.6264 570.2156 579.7525 604.9232 636.8460 729.5942 747.8539 780.6871 785.6732 807.3193 824.8280 873.9966 878.9519 938.5142 954.8304 1014.4980 1047.0842 1074.2944 1097.5198 1097.8056 1119.7255 1156.6812 1202.0169 1219.0095 1250.0319 1283.4386 1296.8198 1310.9231 1341.1368 1376.2463 1387.9207 1394.8863 1449.5121 1466.3116 1482.1508 1491.4897 1558.3035 1571.3893 1638.0405 1639.7992 2887.1383 2965.2632 3028.6489 3055.2811 3133.8724 3153.7976 3173.5995 3224.2365 3463.5724 3591.6770 3608.6169 3.5676 5.5379 1.9972 5.0846 6.2603 2.8805 1.3412 3.9033 3.4849 3.3450 6.8876 6.6766 3.8288 4.3850 1.4080 3.4960 2.4136 1.4984 4.8726 3.7492 2.7615 2.3067 2.0531 1.2997 1.5992 4.5992 5.4166 1.4158 1.8064 1.3193 2.1753 2.0224 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