Gaussian 09 GINC-KIMIK2021 CBGUSER 000196063 EM64L-G09RevD.01 1-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 168.11509999999998 0 1 AuxInfo=1/0/N:12,9,13,10,8,11,7,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.2/rA:23NNN2N2N2NC3C3CC3C3CC3HHHHHHHHHH/rB:s1;;;;;s1s4;s3s7;s2;s1s3;s5s6s8;s9;s4s5;s2;s9;s9;s10;s12;s12;s12;s13;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31833.inp" -scrdir="/scratch/" chk=000196063.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000196063 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 14 14 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 2 2 2 2 2 2 0 0 0 0 0 0 0 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 (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 1 1 1 2 2 3 3 4 4 5 5 6 6 6 7 8 9 9 9 10 12 12 12 13 2 7 10 9 14 8 10 7 13 11 13 11 22 23 8 11 12 15 16 17 18 19 20 21 1.4018 1.4034 1.4362 1.5107 1.0426 1.4052 1.3373 1.3743 1.3587 1.38 1.3727 1.3693 1.0076 1.0084 1.4374 1.4296 1.5238 1.1146 1.113 1.0827 1.099 1.097 1.0977 1.1038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 7 1 1 9 8 7 11 11 11 22 1 1 4 3 3 7 2 2 2 12 12 15 1 1 3 5 5 6 9 9 9 18 18 19 4 4 5 1 1 1 2 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 7 10 10 9 14 14 10 13 13 22 23 23 4 8 8 7 11 11 12 15 16 15 16 16 3 17 17 6 8 8 18 19 20 19 20 20 5 21 21 129.9898 123.2275 106.7536 111.6878 108.6923 109.1734 106.1246 113.2642 118.7706 120.7959 120.2727 118.9071 130.0641 105.1176 124.8145 110.4263 132.8889 116.6845 108.4467 112.5512 107.5969 110.5011 110.6476 107.0651 111.5682 121.2923 127.1347 118.6314 118.9226 122.4457 111.7493 112.318 110.5744 107.5924 107.2006 107.1487 127.5432 116.9252 115.5316 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 10 10 2 2 10 10 2 2 7 7 1 1 1 14 14 14 10 10 8 8 13 13 7 7 13 13 11 11 22 22 23 23 1 1 4 4 3 3 7 7 2 2 2 15 15 15 16 16 16 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 2 2 2 2 7 7 7 7 10 10 10 10 9 9 9 9 9 9 8 8 10 10 7 7 13 13 11 11 13 13 11 11 11 11 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 12 9 14 9 14 4 8 4 8 3 17 3 17 12 15 16 12 15 16 7 11 1 17 1 8 5 21 6 8 4 21 5 8 5 8 3 11 3 11 5 6 5 6 18 19 20 18 19 20 18 19 20 68.7185 -51.7913 -109.0505 130.4397 1.7009 -178.9941 179.7521 -0.943 179.1944 -1.5411 0.9793 -179.7562 -171.1867 -48.6203 69.0936 -50.9585 71.6079 -170.6782 -0.066 179.7381 -0.5563 -179.7679 178.9768 -0.2058 0.1263 -179.926 179.7574 -0.0433 -0.0068 -179.9552 0.9686 -179.238 179.1526 -1.054 0.6538 -179.1855 -179.9942 0.1665 -179.8244 0.3828 -0.0299 -179.8227 -52.6858 68.3466 -172.0148 -176.4887 -55.4563 64.1823 65.1062 -173.8614 -54.2228 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 124 138 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4851 NPrTT= 25056 LenC2= 4518 LenP2D= 15669. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.93D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00240 0.00321 0.01261 0.01383 0.01662 0.01685 0.01702 0.01854 0.01945 0.02032 0.02087 0.02098 0.02139 0.02341 0.03037 0.04460 0.05004 0.05347 0.05554 0.05617 0.08693 0.11453 0.12392 0.13709 0.14863 0.16000 0.16000 0.16001 0.16025 0.16121 0.21816 0.22303 0.23417 0.23907 0.24951 0.24972 0.25095 0.25283 0.27505 0.29419 0.31366 0.32094 0.32301 0.33335 0.33769 0.33947 0.34459 0.34852 0.35713 0.36891 0.40078 0.40906 0.41487 0.44202 0.46310 0.46840 0.47493 0.48574 0.49220 0.50737 0.51199 0.53363 0.55174 RFO step: Lambda=-1.93971662D-07. 1 2 3 0.00134589 0.00000141 0.00000000 0.00000188 0.00000149 0.00000149 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.68516 2.65614 2.65271 2.83518 1.95286 2.66736 2.54194 2.57842 2.58608 2.60098 2.58700 2.58667 1.92326 1.92320 2.68370 2.69536 2.90262 2.09771 2.08693 2.05445 2.08597 2.09092 2.08604 2.06763 2.23992 2.17587 1.86682 1.97113 1.88907 1.93556 1.81605 1.94329 2.06820 2.07765 2.09126 2.11426 2.24275 1.82569 2.21452 1.94532 2.30958 2.02827 1.89879 1.94315 1.87427 1.93033 1.92744 1.88923 1.97084 2.10946 2.20287 2.07529 2.07448 2.13342 1.93389 1.94361 1.92213 1.89165 1.89423 1.87663 2.23760 2.02746 2.01813 1.19151 -0.95837 -1.90868 2.22462 0.04858 -3.11415 -3.12860 -0.00815 3.11119 -0.03523 0.00354 3.14031 -3.08669 -0.95505 1.11016 -0.96281 1.16883 -3.04914 -0.00822 3.12598 0.00278 -3.13368 3.12062 0.00461 -0.00105 3.13974 -3.13729 0.00300 -0.00265 3.13975 0.00232 -3.13792 3.13973 -0.00051 0.01034 -3.12516 3.13125 -0.00425 -3.13388 0.00636 0.00005 3.14029 -0.99375 1.11322 -3.08973 -3.13314 -1.02617 1.05406 1.05914 -3.11707 -1.03684 0.00001 -0.00001 -0.00005 0.00000 -0.00001 -0.00008 0.00001 -0.00002 0.00005 0.00006 -0.00005 -0.00001 0.00004 0.00004 0.00002 -0.00001 -0.00005 0.00001 -0.00001 0.00000 0.00001 0.00005 0.00002 0.00000 0.00001 0.00001 -0.00002 0.00004 0.00000 -0.00002 0.00001 0.00003 0.00002 0.00000 0.00003 -0.00003 -0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00005 0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00004 0.00001 0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00003 0.00001 0.00004 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00004 0.00001 -0.00001 -0.00002 0.00005 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00005 -0.00003 -0.00002 0.00001 0.00003 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00008 0.00008 0.00014 0.00009 0.00010 0.00000 0.00009 0.00012 0.00001 0.00003 0.00005 0.00002 -0.00010 -0.00012 0.00022 0.00007 0.00007 0.00004 0.00005 -0.00007 -0.00009 -0.00013 -0.00006 0.00011 0.00006 0.00011 -0.00017 -0.00001 0.00018 -0.00002 -0.00007 0.00007 0.00010 0.00008 -0.00007 -0.00001 0.00001 0.00009 -0.00009 0.00000 -0.00002 0.00002 0.00005 0.00023 -0.00014 -0.00002 -0.00005 -0.00006 0.00018 -0.00007 -0.00009 -0.00002 -0.00005 0.00007 -0.00002 0.00004 0.00011 -0.00006 -0.00004 -0.00004 -0.00005 0.00002 0.00003 0.00012 0.00003 0.00000 -0.00009 0.00002 0.00029 0.00013 0.00040 -0.00022 0.00001 -0.00032 -0.00009 0.00006 0.00021 0.00018 0.00027 0.00042 0.00039 0.00017 -0.00001 0.00009 -0.00016 0.00031 -0.00001 -0.00007 0.00014 0.00004 -0.00006 0.00011 -0.00010 -0.00004 0.00006 -0.00004 0.00006 -0.00036 -0.00021 -0.00010 0.00005 0.00018 0.00008 -0.00001 -0.00011 0.00016 0.00010 0.00015 -0.00014 -0.00020 -0.00016 -0.00001 -0.00007 -0.00003 -0.00011 0.00004 -0.00025 -0.00023 -0.00002 -0.00019 -0.00004 -0.00020 0.00003 0.00001 -0.00030 -0.00006 0.00005 0.00011 -0.00008 -0.00010 -0.00025 0.00002 0.00004 0.00003 0.00003 0.00018 0.00003 -0.00008 -0.00007 -0.00007 0.00016 0.00020 -0.00004 -0.00003 0.00016 0.00001 0.00004 0.00006 0.00026 -0.00032 0.00004 -0.00010 0.00008 -0.00002 0.00011 -0.00010 0.00011 -0.00006 0.00024 -0.00006 -0.00002 -0.00020 -0.00017 0.00077 -0.00060 -0.00005 0.00002 0.00003 0.00044 -0.00013 -0.00020 -0.00017 0.00016 -0.00010 -0.00005 -0.00010 0.00015 0.00064 0.00056 0.00018 0.00011 -0.00018 0.00099 0.00021 0.00138 -0.00009 -0.00026 -0.00046 -0.00063 -0.00095 -0.00099 -0.00112 -0.00088 -0.00092 -0.00105 0.00161 0.00045 -0.00069 -0.00051 0.00149 0.00007 -0.00048 0.00053 0.00037 -0.00020 0.00056 -0.00045 -0.00037 0.00023 0.00000 0.00059 -0.00189 -0.00094 -0.00075 0.00021 0.00106 0.00047 -0.00014 -0.00073 -0.00266 -0.00267 -0.00301 -0.00262 -0.00262 -0.00297 -0.00231 -0.00232 -0.00266 -0.00004 0.00012 -0.00011 -0.00014 0.00008 -0.00019 0.00005 -0.00008 0.00004 0.00005 -0.00024 -0.00004 -0.00005 -0.00001 0.00014 -0.00003 -0.00018 0.00005 0.00010 -0.00004 -0.00006 0.00005 -0.00003 0.00003 -0.00001 0.00005 -0.00002 0.00019 0.00014 -0.00005 0.00008 0.00008 0.00014 0.00014 0.00019 -0.00033 0.00006 -0.00002 -0.00001 -0.00003 0.00009 -0.00007 0.00016 0.00017 0.00010 -0.00009 -0.00008 -0.00026 0.00000 0.00069 -0.00070 -0.00007 -0.00003 0.00010 0.00043 -0.00009 -0.00010 -0.00023 0.00012 -0.00014 -0.00010 -0.00008 0.00019 0.00076 0.00059 0.00018 0.00001 -0.00015 0.00128 0.00034 0.00178 -0.00031 -0.00025 -0.00078 -0.00072 -0.00089 -0.00078 -0.00094 -0.00060 -0.00049 -0.00066 0.00178 0.00045 -0.00060 -0.00067 0.00180 0.00006 -0.00055 0.00067 0.00041 -0.00026 0.00067 -0.00055 -0.00041 0.00029 -0.00004 0.00065 -0.00225 -0.00115 -0.00085 0.00026 0.00124 0.00055 -0.00015 -0.00084 -0.00250 -0.00256 -0.00286 -0.00276 -0.00283 -0.00312 -0.00232 -0.00239 -0.00269 2.68513 2.65626 2.65261 2.83503 1.95293 2.66717 2.54200 2.57834 2.58611 2.60102 2.58675 2.58663 1.92321 1.92319 2.68383 2.69533 2.90244 2.09776 2.08703 2.05441 2.08591 2.09098 2.08602 2.06766 2.23990 2.17591 1.86681 1.97132 1.88921 1.93551 1.81613 1.94337 2.06834 2.07779 2.09145 2.11394 2.24281 1.82568 2.21451 1.94529 2.30967 2.02820 1.89895 1.94332 1.87437 1.93024 1.92736 1.88897 1.97084 2.11016 2.20217 2.07521 2.07445 2.13352 1.93431 1.94353 1.92203 1.89142 1.89435 1.87648 2.23749 2.02738 2.01832 1.19227 -0.95778 -1.90850 2.22463 0.04843 -3.11287 -3.12826 -0.00637 3.11088 -0.03548 0.00276 3.13959 -3.08758 -0.95583 1.10922 -0.96341 1.16833 -3.04980 -0.00643 3.12643 0.00218 -3.13434 3.12242 0.00467 -0.00160 3.14041 -3.13688 0.00274 -0.00198 3.13921 0.00192 -3.13763 3.13969 0.00014 0.00809 -3.12631 3.13041 -0.00399 -3.13264 0.00691 -0.00010 3.13945 -0.99625 1.11066 -3.09260 -3.13591 -1.02899 1.05093 1.05682 -3.11946 -1.03953 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000077 0.000022 0.006589 0.001346 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.567622e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 2 2 3 3 4 4 5 5 6 6 6 7 8 9 9 9 10 12 12 12 13 2 7 10 9 14 8 10 7 13 11 13 11 22 23 8 11 12 15 16 17 18 19 20 21 1.4209 1.4056 1.4038 1.5003 1.0334 1.4115 1.3451 1.3644 1.3685 1.3764 1.369 1.3688 1.0177 1.0177 1.4202 1.4263 1.536 1.1101 1.1044 1.0872 1.1038 1.1065 1.1039 1.0941 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 2 2 7 1 1 9 8 7 11 11 11 22 1 1 4 3 3 7 2 2 2 12 12 15 1 1 3 5 5 6 9 9 9 18 18 19 4 4 5 1 1 1 2 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 7 10 10 9 14 14 10 13 13 22 23 23 4 8 8 7 11 11 12 15 16 15 16 16 3 17 17 6 8 8 18 19 20 19 20 20 5 21 21 128.3378 124.6681 106.961 112.9374 108.2355 110.8991 104.0518 111.3424 118.4991 119.0406 119.8206 121.1384 128.5004 104.6046 126.8829 111.4585 132.3289 116.2114 108.7924 111.3345 107.3876 110.5998 110.434 108.2452 112.9208 120.8633 126.2152 118.9051 118.8588 122.2361 110.8036 111.3607 110.1299 108.3837 108.5316 107.5227 128.2048 116.1649 115.6303 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 7 10 10 2 2 10 10 2 2 7 7 1 1 1 14 14 14 10 10 8 8 13 13 7 7 13 13 11 11 22 22 23 23 1 1 4 4 3 3 7 7 2 2 2 15 15 15 16 16 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 2 2 2 2 7 7 7 7 10 10 10 10 9 9 9 9 9 9 8 8 10 10 7 7 13 13 11 11 13 13 11 11 11 11 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 9 14 9 14 4 8 4 8 3 17 3 17 12 15 16 12 15 16 7 11 1 17 1 8 5 21 6 8 4 21 5 8 5 8 3 11 3 11 5 6 5 6 18 19 20 18 19 20 18 19 68.2686 -54.9107 -109.3596 127.4611 2.7834 -178.4278 -179.2558 -0.467 178.2581 -2.0184 0.2029 179.9264 -176.8542 -54.7204 63.6077 -55.165 66.9689 -174.7031 -0.4709 179.1056 0.1594 -179.5465 178.7985 0.2639 -0.06 179.8937 -179.7535 0.1716 -0.1516 179.8945 0.1332 -179.7894 179.8932 -0.0293 0.5927 -179.0584 179.4076 -0.2435 -179.5581 0.3644 0.0026 179.9252 -56.9377 63.7831 -177.0287 -179.5159 -58.7951 60.3931 60.6844 -178.5948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.11509999999998 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0.56465 0.63270 -1.21356 0.24694 -0.34686 -0.50720 -0.13742 -0.69978 -0.28794 -0.19518 -0.03860 0.16230 -0.39073 0.11812 0.21749 -0.31315 -0.78225 -0.09101 0.08608 -0.15818 -0.02168 -0.37400 -0.06675 0.05090 0.37988 0.43297 0.10843 -0.24390 -0.07561 0.06850 0.14712 -0.13326 -0.04309 -0.34467 -0.54006 -0.00267 0.44571 -0.03771 -0.29745 -0.22020 0.02863 0.04427 -0.14841 0.33965 -0.01566 -0.14379 0.11372 0.31248 0.22853 0.04049 -0.32160 -0.04786 -0.24897 0.90323 0.60686 1.26045 -0.31042 0.16961 1.56770 -0.51244 0.62738 -0.05365 -0.28426 -1.51639 1.13022 -0.00607 -0.03971 -0.08794 0.17290 0.00555 0.33337 -0.18128 0.21358 -0.13791 0.11506 0.00349 0.72365 0.12115 -0.18321 -0.21804 0.53526 -0.43188 0.00004 0.01401 -0.00531 -0.00972 -0.03491 0.00094 -0.00030 -0.00150 -0.01884 0.00756 0.01669 0.02498 0.03255 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 1.15924 0.83099 0.83178 0.70532 0.92357 0.98331 1.15041 0.09341 0.10613 0.41537 1.15954 0.83073 0.85336 0.81964 0.85331 1.16847 0.96022 0.13899 0.32361 0.16538 1.15978 0.83032 0.88450 0.76126 0.98690 1.04808 0.87951 0.03587 0.19482 0.29237 1.15972 0.83038 0.88307 0.73009 1.06406 0.97648 0.89614 0.13441 0.05178 0.30506 1.15972 0.83040 0.88346 0.73095 1.09569 0.94053 0.89926 0.21699 -0.00730 0.31760 1.15904 0.83135 0.82152 0.73096 0.97714 0.99887 1.18888 0.19542 0.18465 0.51919 1.17429 0.81412 0.76475 0.25857 0.86077 0.89251 0.82888 0.04496 0.01328 0.21004 1.17421 0.81407 0.75216 0.38272 0.91651 0.84516 0.87465 -0.00613 0.08102 0.24615 1.17436 0.81428 0.73544 0.62151 0.88097 0.92711 0.80954 0.07430 0.20146 0.09421 1.17447 0.81417 0.78233 0.44516 0.88694 0.84712 0.81200 0.12293 0.11426 0.20934 1.17443 0.81411 0.77791 0.24804 0.88604 0.88337 0.77418 0.09745 -0.00168 0.17745 1.17420 0.81437 0.72530 0.68219 0.87637 0.92644 0.92698 0.13880 0.20251 0.23369 1.17447 0.81426 0.78145 0.47525 0.83656 0.95789 0.75648 0.20437 0.14528 0.21334 0.49532 0.21349 0.50970 0.25293 0.51270 0.26245 0.51033 0.21065 0.51025 0.25452 0.51285 0.26685 0.51072 0.26109 0.51128 0.24974 0.49183 0.17653 0.49218 0.16675 -1.2714 0.8881 0.3322 1.5861 -60.0631 -79.4724 -76.7587 6.0609 0.0781 1.0814 12.0350 -7.3743 -4.6607 6.0609 0.0781 1.0814 60.7225 -9.8765 -10.3440 5.5115 19.4774 10.1077 0.3568 -4.1076 -2.4925 1.3715 -2234.3954 -754.7822 -150.3963 143.3143 14.1096 -63.4030 24.0903 -1.5284 31.7331 -559.1042 -462.0567 -164.0341 29.6923 4.1878 -3.8090 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.11509999999998 AuxInfo=1/0/N:12,9,13,10,8,11,7,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.2/rA:23NNN2N2N2NC3C3CC3C3CC3HHHHHHHHHH/rB:s1;;;;;s1s4;s3s7;s2;s1s3;s5s6s8;s9;s4s5;s2;s9;s9;s10;s12;s12;s12;s13;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.420928 0.000000 2.291443 3.644203 0.000000 2.495014 3.137154 3.657383 0.000000 4.100207 5.229492 3.782354 2.462565 0.000000 4.682769 6.076730 3.109055 4.243301 2.364180 0.000000 1.405569 2.544089 2.340049 1.364443 2.718760 3.696399 0.000000 2.235864 3.631701 1.411508 2.490883 2.413267 2.447619 1.420152 0.000000 2.435493 1.500311 4.513861 3.472503 5.653349 6.706746 3.205705 4.359005 0.000000 1.403754 2.501748 1.345139 3.593010 4.522601 4.356823 2.257726 2.173419 3.487506 0.000000 3.570708 4.903420 2.595796 2.875225 1.376379 1.368807 2.416727 1.426322 5.497938 3.584482 0.000000 3.758134 2.468795 5.925935 4.668480 7.009289 8.191063 4.589427 5.814815 1.535998 4.784085 6.950927 0.000000 3.623836 4.467080 4.107796 1.368494 1.368980 3.606824 2.256902 2.718391 4.766156 4.450063 2.359371 5.987582 0.000000 2.001489 1.033407 4.212548 3.060472 5.298933 6.386861 2.789105 4.005211 2.103572 3.184423 5.152271 2.651426 4.395866 0.000000 2.694437 2.166790 4.666599 2.841070 5.030507 6.372870 2.949199 4.187428 1.110060 3.894330 5.104954 2.188911 4.035564 2.527001 0.000000 2.698321 2.112060 4.370360 4.066598 5.952373 6.701730 3.554477 4.440160 1.104355 3.368117 5.619582 2.182506 5.253848 2.984024 1.794284 0.000000 2.172150 2.779950 2.172408 4.579807 5.606859 5.280275 3.288114 3.236659 3.754715 1.087169 4.625945 4.849160 5.515100 3.528292 4.409691 3.487053 0.000000 4.055105 2.701412 6.114146 5.420947 7.706298 8.665898 5.125604 6.238681 2.186809 4.853387 7.490647 1.103845 6.773078 2.948580 3.108819 2.538269 4.674936 0.000000 4.073855 2.766534 6.349696 4.591579 7.035991 8.433216 4.745986 6.081374 2.195822 5.252938 7.131629 1.106470 5.894830 2.513792 2.541454 3.109436 5.418004 1.792523 0.000000 4.594965 3.433373 6.668153 5.275033 7.555842 8.802215 5.304364 6.509167 2.178281 5.591158 7.569773 1.103886 6.513449 3.686743 2.531711 2.519947 5.665826 1.792093 1.782789 0.000000 4.553617 5.206651 5.201198 2.095336 2.089759 4.452533 3.253687 3.812106 5.355225 5.491672 3.326822 6.422437 1.094143 5.009260 4.495557 5.935554 6.540030 7.299933 6.200046 6.859439 0.000000 5.583486 6.948456 4.123505 4.798952 2.547700 1.017743 4.481139 3.358254 7.518391 5.352929 2.064444 8.992115 3.909023 7.198354 7.083733 7.550121 6.292860 9.530516 9.183917 9.565442 4.563042 0.000000 4.781255 6.201958 2.818532 4.851381 3.288122 1.017716 4.051780 2.655495 6.906447 4.156425 2.072407 8.398765 4.427196 6.606325 6.719607 6.786970 4.939403 8.760190 8.727682 9.038715 5.351460 1.772783 0.000000 1.7303783 0.5109157 0.4096487 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= 146 146 146 146 146 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 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= 4851 NPrTT= 25056 LenC2= 4523 LenP2D= 15689. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.88D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 147 147 147 147 147 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -600.265778775469 -600.251463914720 0.014314860749 -600.410918316416 -0.159454401696 -600.426769354592 -0.015851038175 -600.452689538966 -0.025920184374 -600.455859067552 -0.003169528587 -600.456118116968 -0.000259049416 -600.456139384236 -0.000021267268 -600.456142170428 -0.000002786192 -600.456115261574 0.000026908855 -600.456115228662 0.000000032912 -600.456115432695 -0.000000204033 -600.456115476083 -0.000000043388 -600.456115480537 -0.000000004453 -600.456115480845 -0.000000000308 -600.456115480883 -0.000000000038 -600.456115480894 -0.000000000011 -600.456115481 17 5.977159961775e+02 -2.941506242902e+03 9.720116120219e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 939524096 MDV= 875302726 LenX= 875302726 LenY= 875279785 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.00226199e-01 3.49392717e-01 1.30706014e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 7 7 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.016701537 0.021129530 0.000263782 -0.010402441 -0.015595902 0.002410699 0.006647528 0.008931728 0.002352653 -0.014085118 0.006031355 -0.002876024 0.000180240 0.000969135 0.000109832 -0.005464270 0.000317759 -0.001292856 0.016174376 -0.004555576 0.002915465 -0.013232512 -0.005556990 -0.002242472 0.001551962 0.005607388 0.003927287 0.001298955 -0.025161331 -0.001392764 -0.001332223 -0.004266273 0.000116323 -0.005769106 0.000578475 0.001424176 0.007108290 0.001355024 0.000942670 0.000743469 0.004858754 0.003105968 0.000129109 0.001670086 -0.004056489 0.000132197 -0.002571616 -0.004388343 -0.002381190 0.001755879 -0.000665933 -0.000468178 0.004030453 -0.001523505 0.001876659 -0.004974482 -0.003531305 -0.001187903 -0.001688347 0.004035220 -0.001374107 0.006298370 -0.000305647 0.006010468 -0.008002027 0.001147747 -0.002857746 0.008838606 -0.000476483 0.025161331 0.006791397 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -600.459225102351 -600.459234110908 -0.000009008557 -600.459233751908 0.000000358999 -600.459234209620 -0.000000457711 -600.459234234201 -0.000000024581 -600.459234236164 -0.000000001963 -600.459234236540 -0.000000000377 -600.459234236556 -0.000000000016 -600.459234236553 0.000000000004 -600.459234237 9 5.977673521301e+02 -2.944002003254e+03 9.732225228216e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 939524096 MDV= 875302726 LenX= 875302726 LenY= 875279785 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= 11325 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 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 -14.089280 -14.043638 -14.025449 -14.006955 -14.004029 -13.996832 -9.995934 -9.975120 -9.970711 -9.961680 -9.938774 -9.934941 -9.898197 -0.974644 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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 -14.08928 -14.04364 -14.02545 -14.00695 -14.00403 -13.99683 -9.99593 -9.97512 -9.97071 -9.96168 -9.93877 -9.93494 -9.89820 -0.97464 -0.90860 -0.87711 -0.85972 -0.79678 -0.76494 -0.70421 -0.67922 -0.61218 -0.59490 -0.57136 -0.54751 -0.52551 -0.50904 -0.46930 -0.45761 -0.44843 -0.42484 -0.41488 -0.40280 -0.39812 -0.38217 -0.36077 -0.34378 -0.33670 -0.32300 -0.31853 -0.26233 -0.25535 -0.24341 -0.23541 -0.21779 -0.20016 -0.19844 -0.06226 -0.03908 -0.00948 0.04787 0.06276 0.08689 0.09394 0.09897 0.10410 0.10864 0.11259 0.12791 0.13709 0.14731 0.15910 0.17171 0.17494 0.18155 0.19350 0.19610 0.21564 0.22572 0.23071 0.23990 0.25192 0.26210 0.26902 0.27450 0.27826 0.28624 0.28906 0.29826 0.30952 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-0.07825 0.07827 1.09270 0.10277 1.34753 -0.18165 -1.45367 0.69227 -0.34341 0.49062 0.39922 0.27173 -1.60188 0.98382 0.00148 -0.01654 -0.08952 0.14199 -0.02288 0.37757 -0.16354 0.24407 -0.08167 0.13317 -0.01183 0.74485 0.12634 -0.18101 0.21527 -0.53871 -0.47878 0.00153 0.01542 -0.00461 -0.00902 0.03284 0.00012 0.00423 -0.00039 -0.01564 0.00737 0.01884 0.01885 0.03498 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 1.15924 0.83098 0.83314 0.70049 0.92192 0.98973 1.14944 0.10676 0.08465 0.41332 1.15951 0.83079 0.85035 0.80653 0.85382 1.16947 0.96482 0.14902 0.32684 0.15924 1.15983 0.83026 0.88792 0.77423 0.97587 1.03904 0.88468 0.03923 0.19771 0.29426 1.15975 0.83033 0.88615 0.73809 1.05693 0.97580 0.89645 0.13740 0.04914 0.30322 1.15972 0.83040 0.88372 0.72803 1.09422 0.94404 0.90061 0.21592 -0.00932 0.31637 1.15905 0.83135 0.82069 0.73949 0.97457 0.99467 1.18679 0.19836 0.18886 0.51741 1.17428 0.81407 0.76653 0.24793 0.86229 0.89796 0.83422 0.04529 0.00883 0.21021 1.17420 0.81405 0.75212 0.37890 0.91963 0.84950 0.87475 -0.00370 0.07740 0.24434 1.17435 0.81429 0.73594 0.62018 0.87749 0.93330 0.81156 0.06916 0.20548 0.09381 1.17444 0.81417 0.78152 0.44051 0.89264 0.85565 0.81036 0.12658 0.11616 0.20528 1.17442 0.81409 0.77845 0.24406 0.88917 0.88427 0.77404 0.09603 -0.00392 0.17804 1.17423 0.81437 0.72477 0.68815 0.86695 0.92496 0.92200 0.13389 0.20619 0.22745 1.17447 0.81424 0.78198 0.47205 0.83589 0.96127 0.75602 0.20271 0.15084 0.21448 0.49867 0.21038 0.51166 0.24970 0.51570 0.25693 0.50944 0.21302 0.50846 0.25865 0.50944 0.27819 0.50830 0.26799 0.51567 0.24169 0.48687 0.18071 0.48681 0.16917 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 N N N N N N C C C C C C C H H H H H H H H H H -0.189674 -0.270399 -0.083033 -0.033267 -0.063702 -0.611253 0.138374 -0.081170 -0.335553 -0.217298 0.171346 -0.682960 -0.363951 0.290953 0.238644 0.227368 0.277538 0.232883 0.212367 0.223716 0.242637 0.332415 0.344019 0.00000 -4.87687326e-01 3.12711683e-01 1.24553804e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2396 0.7948 0.3166 1.5062 -60.5583 -79.6270 -76.6267 5.8770 0.2711 1.1166 11.7123 -7.3563 -4.3560 5.8770 0.2711 1.1166 60.9189 -10.8482 -10.9448 5.1075 19.2293 10.2836 0.1518 -4.2226 -2.6115 1.7822 -2264.0055 -751.9357 -151.2032 129.7952 14.3572 -67.6516 26.8356 -1.5592 35.3858 -555.8814 -463.3484 -162.0117 30.7894 4.8833 -5.3241 0 -600.4592342 4.411E-9 4.773E-5 8.7078377,-5.469242,-3.2385956,4.3694046,0.2015772,0.8301826 C01 [X(C7H10N6)] -0.4876873 0.3127117 0.1245538 @ 0.000000093 0.000058056 0.000083161 0.000037252 -0.000041931 0.000017949 0.000022914 -0.000062149 -0.000065466 -0.000016001 0.000065334 -0.000043906 -0.000060188 -0.000052590 -0.000048557 -0.000084120 -0.000030840 -0.000035502 -0.000005068 -0.000015515 -0.000152304 0.000009863 0.000098718 0.000112829 -0.000059279 -0.000001746 -0.000043192 -0.000050209 -0.000096769 -0.000021763 0.000008874 0.000045376 0.000053299 0.000058310 0.000080505 0.000053267 0.000086144 -0.000046901 0.000088571 -0.000016648 0.000005297 0.000015866 -0.000001931 -0.000005213 0.000022596 -0.000000203 -0.000012953 -0.000003664 0.000026232 0.000028007 0.000008628 -0.000022497 -0.000002812 -0.000005920 -0.000001366 -0.000027151 -0.000037735 0.000003357 -0.000024045 0.000017035 -0.000005234 0.000002002 -0.000023273 0.000044072 -0.000003833 0.000002276 0.000025632 0.000041153 0.000005804 168.11509999999998 AuxInfo=1/0/N:12,9,13,10,8,11,7,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.2/rA:23NNN2N2N2NC3C3CC3C3CC3HHHHHHHHHH/rB:s1;;;;;s1s4;s3s7;s2;s1s3;s5s6s8;s9;s4s5;s2;s9;s9;s10;s12;s12;s12;s13;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000196063 EM64L-G09RevD.01 1-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C7H10N6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 168.11509999999998 0 1 AuxInfo=1/0/N:12,9,13,10,8,11,7,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.2/rA:23NNN2N2N2NC3C3CC3C3CC3HHHHHHHHHH/rB:s1;;;;;s1s4;s3s7;s2;s1s3;s5s6s8;s9;s4s5;s2;s9;s9;s10;s12;s12;s12;s13;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32295.inp" -scrdir="/scratch/" chk=000196063-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 000196063 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 14 14 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 2 2 2 2 2 2 0 0 0 0 0 0 0 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 (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| 0.000141 0.000057 0.013014 0.004575 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.264400e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 772.5529002731 150 352 150 47 47 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.11509999999998 AuxInfo=1/0/N:12,9,13,10,8,11,7,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.2/rA:23NNN2N2N2NC3C3CC3C3CC3HHHHHHHHHH/rB:s1;;;;;s1s4;s3s7;s2;s1s3;s5s6s8;s9;s4s5;s2;s9;s9;s10;s12;s12;s12;s13;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.420927 0.000000 2.291444 3.644203 0.000000 2.495014 3.137154 3.657384 0.000000 4.100207 5.229492 3.782353 2.462565 0.000000 4.682770 6.076730 3.109055 4.243302 2.364181 0.000000 1.405569 2.544088 2.340048 1.364444 2.718761 3.696400 0.000000 2.235865 3.631701 1.411507 2.490884 2.413268 2.447620 1.420152 0.000000 2.435492 1.500311 4.513861 3.472503 5.653349 6.706746 3.205705 4.359005 0.000000 1.403754 2.501748 1.345139 3.593010 4.522600 4.356823 2.257725 2.173418 3.487506 0.000000 3.570709 4.903420 2.595796 2.875225 1.376378 1.368808 2.416728 1.426322 5.497938 3.584482 0.000000 3.758133 2.468795 5.925934 4.668480 7.009289 8.191063 4.589427 5.814814 1.535998 4.784084 6.950926 0.000000 3.623837 4.467080 4.107796 1.368493 1.368980 3.606824 2.256902 2.718391 4.766156 4.450063 2.359370 5.987582 0.000000 2.001489 1.033406 4.212548 3.060472 5.298933 6.386861 2.789104 4.005211 2.103572 3.184422 5.152270 2.651425 4.395866 0.000000 2.694437 2.166790 4.666599 2.841070 5.030507 6.372870 2.949199 4.187428 1.110061 3.894330 5.104954 2.188911 4.035564 2.527000 0.000000 2.698320 2.112059 4.370360 4.066598 5.952372 6.701730 3.554476 4.440159 1.104354 3.368117 5.619581 2.182506 5.253848 2.984023 1.794283 0.000000 2.172150 2.779950 2.172409 4.579807 5.606860 5.280276 3.288113 3.236659 3.754715 1.087170 4.625945 4.849160 5.515100 3.528291 4.409691 3.487052 0.000000 4.055104 2.701413 6.114146 5.420947 7.706298 8.665898 5.125603 6.238681 2.186810 4.853388 7.490647 1.103846 6.773079 2.948581 3.108819 2.538270 4.674936 0.000000 4.073854 2.766533 6.349696 4.591579 7.035991 8.433216 4.745985 6.081374 2.195823 5.252937 7.131629 1.106470 5.894831 2.513791 2.541454 3.109435 5.418004 1.792523 0.000000 4.594964 3.433374 6.668153 5.275033 7.555842 8.802216 5.304363 6.509167 2.178282 5.591159 7.569773 1.103887 6.513449 3.686743 2.531711 2.519948 5.665826 1.792093 1.782789 0.000000 4.553617 5.206651 5.201198 2.095335 2.089759 4.452534 3.253688 3.812106 5.355225 5.491672 3.326822 6.422437 1.094143 5.009260 4.495557 5.935553 6.540030 7.299933 6.200046 6.859439 0.000000 5.583486 6.948456 4.123505 4.798951 2.547699 1.017743 4.481139 3.358254 7.518391 5.352928 2.064444 8.992114 3.909022 7.198353 7.083732 7.550120 6.292861 9.530516 9.183917 9.565441 4.563042 0.000000 4.781256 6.201958 2.818532 4.851381 3.288122 1.017715 4.051780 2.655495 6.906447 4.156425 2.072407 8.398765 4.427195 6.606325 6.719607 6.786969 4.939404 8.760191 8.727682 9.038715 5.351460 1.772782 0.000000 C7H10N6 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 0 168.11509999999998 AuxInfo=1/0/N:12,9,13,10,8,11,7,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.2/rA:23NNN2N2N2NC3C3CC3C3CC3HHHHHHHHHH/rB:s1;;;;;s1s4;s3s7;s2;s1s3;s5s6s8;s9;s4s5;s2;s9;s9;s10;s12;s12;s12;s13;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.7303784 0.5109157 0.4096487 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= 4851 NPrTT= 25056 LenC2= 4523 LenP2D= 15689. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.88D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 147 147 147 147 147 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -600.274602625837 -600.264733458028 0.009869167809 -600.416549175152 -0.151815717124 -600.428853687821 -0.012304512669 -600.455873533232 -0.027019845412 -600.458957540782 -0.003084007550 -600.459221032564 -0.000263491782 -600.459241367815 -0.000020335250 -600.459244162542 -0.000002794728 -600.459225005062 0.000019157480 -600.459224998452 0.000000006610 -600.459225163611 -0.000000165159 -600.459225205803 -0.000000042191 -600.459225209709 -0.000000003907 -600.459225209969 -0.000000000260 -600.459225210008 -0.000000000039 -600.459225210014 -0.000000000006 -600.459225210 17 5.977674180932e+02 -2.944002092982e+03 9.732225494059e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943019. IVT= 88144 IEndB= 88144 NGot= 939524096 MDV= 875302478 LenX= 875302478 LenY= 875279537 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65861793. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 6.72D-15 1.39D-09 XBig12= 3.50D+02 1.10D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.72D-15 1.39D-09 XBig12= 1.74D+02 2.05D+00. 69 vectors produced by pass 2 Test12= 6.72D-15 1.39D-09 XBig12= 6.88D-01 9.53D-02. 69 vectors produced by pass 3 Test12= 6.72D-15 1.39D-09 XBig12= 4.15D-04 2.44D-03. 50 vectors produced by pass 4 Test12= 6.72D-15 1.39D-09 XBig12= 7.00D-08 2.19D-05. 10 vectors produced by pass 5 Test12= 6.72D-15 1.39D-09 XBig12= 6.86D-12 2.14D-07. 2 vectors produced by pass 6 Test12= 6.72D-15 1.39D-09 XBig12= 7.82D-16 2.87D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 338 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 163.518 -1.981 124.116 -8.085 -2.889 63.473 308.729 1.102 257.792 -29.266 -10.186 102.214 (Enter /mnt/data/applications/G09/g09/l716.exe) PT879.600S Wed Nov 1 01:05:20 2017 -14.08928 -14.04365 -14.02544 -14.00696 -14.00403 -13.99683 -9.99593 -9.97512 -9.97071 -9.96167 -9.93878 -9.93494 -9.89820 -0.97465 -0.90860 -0.87711 -0.85972 -0.79678 -0.76494 -0.70422 -0.67921 -0.61218 -0.59490 -0.57136 -0.54751 -0.52551 -0.50904 -0.46930 -0.45761 -0.44843 -0.42484 -0.41488 -0.40280 -0.39812 -0.38217 -0.36077 -0.34378 -0.33670 -0.32300 -0.31853 -0.26233 -0.25535 -0.24341 -0.23541 -0.21780 -0.20016 -0.19844 -0.06226 -0.03908 -0.00948 0.04786 0.06276 0.08689 0.09394 0.09897 0.10411 0.10864 0.11259 0.12792 0.13710 0.14731 0.15911 0.17171 0.17494 0.18155 0.19351 0.19611 0.21565 0.22573 0.23075 0.23991 0.25193 0.26210 0.26903 0.27454 0.27827 0.28623 0.28906 0.29826 0.30951 0.33052 0.33521 0.34755 0.35546 0.36522 0.38161 0.39565 0.39934 0.41743 0.42754 0.43444 0.44608 0.47690 0.49441 0.50948 0.52853 0.53938 0.56581 0.57030 0.57862 0.59160 0.61934 0.63283 0.64148 0.66085 0.67854 0.71364 0.72162 0.73021 0.73432 0.79751 0.82326 0.83325 0.83753 0.88795 0.89956 0.94179 0.94765 0.95176 0.97620 1.00054 1.02036 1.05316 1.06510 1.08041 1.09032 1.12146 1.15482 1.16856 1.21436 1.25484 1.31601 1.36960 1.42002 1.47392 1.48462 1.55421 22.34159 22.45301 22.49227 22.52339 22.57233 22.61974 22.70155 31.42833 31.44935 31.47728 31.52478 31.54574 31.55665 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 N N N N N N C C C C C C C H H H H H H H H H H -0.189633 -0.270452 -0.083027 -0.033272 -0.063740 -0.611247 0.138359 -0.081260 -0.335520 -0.217259 0.171375 -0.682923 -0.363825 0.290967 0.238631 0.227356 0.277502 0.232867 0.212358 0.223705 0.242624 0.332406 0.344007 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 N N N N N N C C C C C C C -0.189633 0.020515 -0.083027 -0.033272 -0.063740 0.065166 0.138359 -0.081260 0.130467 0.060243 0.171375 -0.013993 -0.121200 0.00000 4.73185526e-01 -3.19405800e-01 1.58772115e-01 1.63518280e+02 -1.98050918e+00 1.24116163e+02 -8.08505723e+00 -2.88914841e+00 6.34730059e+01 -4.2356 0.0006 0.0007 0.0008 4.8841 7.3655 56.5228 64.5721 74.9968 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 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 56.5058 64.5608 74.9785 153.9059 200.2493 217.9019 243.8530 277.3746 287.6979 315.3997 400.6543 509.0202 512.1494 544.8369 546.8387 556.9580 578.6176 638.2807 665.3000 678.6346 710.8239 793.5095 797.5393 824.3998 830.3490 849.8396 906.3901 928.7896 958.6696 1020.8123 1057.7848 1119.1342 1147.8725 1154.7781 1185.7361 1217.4883 1256.4992 1288.6313 1304.8654 1316.8545 1356.0090 1362.7527 1377.5544 1395.0823 1419.4771 1448.9443 1469.5372 1480.3083 1493.9524 1497.8816 1544.5227 1576.8338 1631.4897 2970.3625 2986.7951 3047.8988 3083.4680 3099.6262 3164.9147 3246.4496 3396.6484 3540.5491 3695.9387 3.6526 3.3249 1.9363 5.5022 4.7299 3.0727 1.2747 4.8213 3.1284 3.5316 5.1496 8.9250 1.2273 3.8774 1.0827 3.5256 4.9530 4.1398 10.3571 3.1945 6.9963 2.0021 5.4606 1.2590 1.6138 8.2513 1.5884 1.4297 2.4769 4.0449 3.3034 1.7174 5.0623 2.1523 1.8803 2.5734 1.2728 4.9366 3.9444 5.4208 1.4581 2.3070 2.9601 1.2609 3.0142 2.2865 1.1707 1.0539 1.3146 1.1149 7.8965 1.8964 2.6705 1.0649 1.0371 1.0975 1.0991 1.1005 1.0920 1.0993 1.0748 1.0442 1.1056 0.0069 0.0082 0.0064 0.0768 0.1118 0.0860 0.0447 0.2185 0.1526 0.2070 0.4870 1.3625 0.1897 0.6781 0.1908 0.6444 0.9770 0.9937 2.7010 0.8668 2.0828 0.7428 2.0464 0.5042 0.6556 3.5111 0.7688 0.7267 1.3412 2.4834 2.1777 1.2673 3.9299 1.6910 1.5576 2.2474 1.1840 4.8299 3.9570 5.5384 1.5797 2.5242 3.3096 1.4459 3.5783 2.8282 1.4896 1.3606 1.7286 1.4737 11.0988 2.7781 4.1880 5.5358 5.4510 6.0068 6.1568 6.2294 6.4447 6.8262 7.3059 7.7121 8.8984 1.8036 3.0828 1.5178 3.1049 6.6493 6.1057 2.9979 5.5365 2.6125 1.6851 2.5650 2.6318 277.3486 8.6518 0.8531 3.8129 0.9259 25.6243 12.9954 50.1126 20.6708 39.3228 12.0475 8.3168 9.0520 2.7991 12.0918 12.2896 11.3806 18.6279 14.7207 11.0420 8.1910 10.2650 22.4754 17.7216 0.5582 84.9193 15.4566 39.6195 9.6554 24.5629 7.0172 16.4107 42.5442 23.6775 6.7579 8.9742 5.3169 8.1139 49.7180 28.8356 588.4148 30.8797 27.0244 6.7331 48.4884 27.5497 17.1834 0.5537 1.1903 119.3701 49.5752 7 7 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.08 -0.09 0.00 0.10 -0.06 0.06 0.03 0.02 -0.08 0.05 -0.12 -0.06 -0.03 0.00 0.04 -0.06 0.15 -0.02 0.05 -0.08 0.01 0.02 -0.01 -0.01 -0.01 0.01 0.05 0.07 -0.03 0.00 -0.02 0.05 0.08 -0.25 0.18 -0.09 0.01 -0.08 0.02 0.16 -0.01 0.10 0.08 -0.03 -0.22 -0.01 0.00 0.08 0.09 -0.03 -0.03 -0.35 0.26 0.30 -0.28 0.17 0.05 -0.32 0.23 -0.13 0.00 -0.12 0.02 -0.09 0.19 0.08 -0.06 0.19 0.00 -0.05 -0.11 0.01 -0.03 -0.03 -0.01 -0.01 -0.03 0.04 -0.03 -0.11 0.06 0.02 0.03 0.04 0.06 0.18 0.01 -0.03 -0.09 0.01 -0.01 -0.04 -0.09 -0.11 0.07 -0.01 -0.04 -0.07 0.04 0.02 0.05 -0.14 0.18 0.14 0.06 -0.01 -0.06 0.03 0.05 0.03 -0.23 -0.23 0.20 0.02 -0.23 -0.03 -0.03 -0.05 -0.07 0.00 0.32 -0.03 -0.25 0.34 0.28 -0.21 0.09 0.22 0.07 -0.01 -0.09 0.06 0.08 0.24 0.02 0.06 0.20 0.00 -0.04 -0.03 0.01 -0.06 0.02 -0.02 -0.02 -0.05 0.03 -0.03 0.00 0.04 0.01 0.05 0.01 0.02 0.03 0.01 -0.03 -0.03 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