Gaussian 09 GINC-KIMIK2025 CBGUSER 000211788 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 188.09989999999993 0 1 AuxInfo=1/0/N:13,14,11,8,9,12,10,6,5,4,7,1,2,3/E:(13,14)/CRV:3.3,5.3,6.3,7.3,9.2,12.1,13.1,14.1/rA:24O1O1O1NN2NNCC3C3C3C3CCHHHHHHHHHH/rB:;;;;;s2s3;s4;s4;s4s5s7;s5s9;s1s6s8;s9;s6;s8;s8;s11;s13;s13;s13;s6;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31800.inp" -scrdir="/scratch/" chk=000211788.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 000211788 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 0 0 0 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 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 2 3 4 4 4 5 5 6 6 6 7 8 8 8 9 9 11 13 13 13 14 14 14 12 7 7 8 9 10 10 11 12 14 21 10 12 15 16 11 13 17 18 19 20 22 23 24 1.2208 1.2067 1.235 1.4647 1.3899 1.4214 1.3681 1.3693 1.3762 1.4767 1.024 1.4564 1.5445 1.1189 1.1214 1.4225 1.4699 1.0795 1.1119 1.102 1.1018 1.1034 1.1088 1.1035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 10 12 12 14 2 2 3 4 4 4 12 12 15 4 4 11 4 4 5 5 5 9 1 1 6 9 9 9 18 18 19 6 6 6 22 22 23 4 4 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 9 10 10 11 14 21 21 3 10 10 12 15 16 15 16 16 11 13 13 5 7 7 9 17 17 6 8 8 18 19 20 19 20 20 22 23 24 23 24 24 126.2121 127.074 106.7036 106.2425 120.9373 121.9312 117.0269 124.6148 119.5181 115.867 109.777 110.2129 110.617 108.1384 111.78 106.2284 105.9616 123.9206 130.1133 110.3487 125.1106 124.5279 110.7319 122.0996 127.1681 124.2403 120.8032 114.9527 112.1451 111.6104 112.2478 106.4507 107.0175 107.0094 110.3663 110.8721 110.7583 107.9539 108.9327 107.8663 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 10 10 10 8 8 10 10 8 8 9 9 11 11 10 10 14 14 21 21 12 12 12 21 21 21 2 2 3 3 4 4 15 15 16 16 4 4 13 13 4 4 4 11 11 11 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 12 12 12 12 14 14 14 14 14 14 10 10 10 10 12 12 12 12 12 12 11 11 11 11 13 13 13 13 13 13 12 15 16 12 15 16 11 13 11 13 5 7 5 7 4 7 9 17 1 8 1 8 22 23 24 22 23 24 4 5 4 5 1 6 1 6 1 6 5 17 5 17 18 19 20 18 19 20 -78.4499 40.5577 157.7321 100.2279 -140.7645 -23.59 179.8744 0.5796 0.9757 -178.3191 179.9844 -1.2705 -1.1293 177.6158 0.7882 -177.9658 -0.1558 179.6072 -0.9549 179.7563 -177.1258 3.5854 122.9125 3.345 -116.3685 -60.7353 179.6971 59.9836 169.3939 -12.0343 -10.7023 167.8695 90.962 -89.7225 -29.3135 150.002 -145.9021 33.4134 -0.5342 179.7178 178.7006 -1.0474 42.8245 162.1702 -77.6974 -136.2889 -16.9432 103.1892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 122 144 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= 28290 LenC2= 5105 LenP2D= 17571. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 2.09D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00151 0.00434 0.00703 0.00948 0.01214 0.01308 0.01328 0.01508 0.01876 0.01934 0.02267 0.03081 0.03677 0.05131 0.06514 0.07184 0.07297 0.07495 0.07547 0.07607 0.09856 0.10208 0.14145 0.15611 0.15828 0.15986 0.16002 0.16013 0.16053 0.16130 0.16348 0.21748 0.22061 0.22861 0.24281 0.24863 0.25013 0.25070 0.26167 0.26968 0.28166 0.30269 0.31521 0.31853 0.32378 0.32686 0.32786 0.33295 0.33316 0.33465 0.33513 0.34936 0.35703 0.36045 0.37067 0.38646 0.41529 0.44441 0.45512 0.49293 0.50050 0.54886 0.67629 0.77419 0.93439 1.00224 RFO step: Lambda=-2.70854789D-06. 1 2 3 0.00252625 0.00000487 0.00000000 0.00000406 0.00000070 0.00000070 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 A40 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 2.40176 2.42095 2.49337 2.79892 2.64147 2.66316 2.55425 2.60952 2.59096 2.77366 1.94647 2.71340 2.93543 2.07911 2.07643 2.67391 2.82971 2.05537 2.08716 2.08183 2.09320 2.08779 2.08121 2.08862 2.15997 2.27011 1.85310 1.83152 2.13962 2.04428 2.09788 2.14700 2.07982 2.05635 1.95073 1.88669 1.89660 1.86614 1.94510 1.91755 1.84021 2.15963 2.28332 1.95653 2.17680 2.14983 1.94336 2.11692 2.22287 2.18301 2.10402 1.99613 1.94963 1.90858 1.95002 1.89894 1.87819 1.87633 1.93301 1.88887 1.93643 1.90390 1.89834 1.90285 -1.47143 0.57765 2.65802 1.66618 -2.56793 -0.48755 -3.13977 -0.00460 0.00499 3.14017 3.13576 -0.01370 -0.00928 3.12444 0.00939 -3.12447 -0.00602 3.12772 -0.00898 3.12428 -3.09360 0.03966 2.11500 0.02879 -2.05817 -1.08526 3.11172 1.02476 2.94445 -0.20585 -0.20035 2.93253 1.66876 -1.46492 -0.39264 2.75687 -2.48838 0.66113 0.00053 -3.13262 -3.13401 0.01602 0.87145 2.97449 -1.23362 -2.27832 -0.17527 1.89980 0.00021 0.00062 -0.00008 0.00028 0.00043 0.00026 -0.00020 0.00035 0.00031 0.00002 -0.00005 0.00045 0.00009 0.00006 0.00000 -0.00019 0.00025 -0.00007 -0.00002 -0.00001 -0.00005 0.00000 -0.00002 0.00002 -0.00013 0.00021 -0.00008 -0.00003 -0.00011 0.00021 -0.00010 0.00027 -0.00021 -0.00006 0.00021 -0.00002 -0.00002 -0.00010 -0.00005 -0.00001 -0.00007 0.00006 0.00001 0.00007 0.00020 -0.00028 0.00011 -0.00008 -0.00003 -0.00012 -0.00012 0.00024 -0.00001 0.00007 -0.00001 -0.00002 0.00002 -0.00004 0.00001 0.00000 0.00006 -0.00001 -0.00002 -0.00003 0.00003 0.00001 -0.00003 0.00007 0.00005 0.00001 -0.00001 -0.00001 -0.00004 -0.00004 0.00003 0.00002 0.00006 0.00005 -0.00005 -0.00005 0.00002 0.00002 0.00000 -0.00009 0.00005 -0.00004 0.00000 0.00001 0.00002 -0.00003 -0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00009 0.00000 -0.00011 -0.00002 0.00000 0.00009 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00004 0.00012 0.00000 0.00021 0.00010 0.00009 -0.00001 0.00004 0.00007 0.00002 0.00002 -0.00015 0.00003 0.00002 0.00004 -0.00003 0.00015 -0.00005 -0.00002 0.00000 -0.00001 -0.00001 -0.00003 0.00003 0.00001 0.00000 -0.00002 -0.00022 -0.00011 0.00030 -0.00018 0.00047 -0.00011 -0.00036 0.00030 0.00006 0.00007 -0.00016 -0.00004 -0.00023 -0.00015 0.00011 0.00004 0.00013 -0.00016 0.00003 0.00025 -0.00023 -0.00003 0.00003 -0.00022 0.00017 0.00015 0.00013 -0.00004 -0.00023 0.00012 -0.00016 -0.00007 0.00002 0.00014 0.00000 -0.00001 -0.00009 0.00024 0.00024 0.00004 0.00115 0.00116 0.00096 0.00026 0.00024 -0.00047 -0.00049 -0.00008 -0.00030 0.00071 0.00049 -0.00063 -0.00042 0.00031 0.00016 0.00011 -0.00143 0.00002 -0.00153 0.00063 0.00065 0.00066 0.00074 0.00076 0.00078 0.00012 -0.00012 0.00005 -0.00019 -0.00249 -0.00102 -0.00262 -0.00115 -0.00222 -0.00075 0.00011 0.00028 0.00013 0.00031 -0.00221 -0.00231 -0.00244 -0.00224 -0.00234 -0.00248 0.00012 0.00027 -0.00018 0.00006 0.00064 0.00006 -0.00046 0.00060 0.00048 0.00000 -0.00017 0.00156 0.00012 0.00011 -0.00007 -0.00032 0.00031 -0.00005 -0.00002 -0.00003 -0.00009 0.00001 -0.00001 -0.00001 0.00003 0.00009 -0.00013 0.00019 -0.00021 0.00040 -0.00036 0.00021 -0.00042 0.00021 0.00012 0.00012 0.00000 0.00013 -0.00021 -0.00015 0.00007 0.00000 -0.00007 0.00006 0.00050 -0.00057 -0.00020 0.00021 -0.00001 -0.00040 0.00029 0.00010 -0.00039 0.00005 -0.00001 0.00038 -0.00009 0.00009 0.00022 -0.00009 -0.00002 -0.00009 -0.00003 0.00000 -0.00054 -0.00024 -0.00035 -0.00076 -0.00046 -0.00057 -0.00047 -0.00046 -0.00030 -0.00028 0.00065 0.00040 0.00046 0.00021 -0.00041 -0.00017 0.00021 0.00036 -0.00049 -0.00112 0.00289 0.00226 -0.00059 -0.00056 -0.00049 -0.00404 -0.00402 -0.00395 -0.00032 -0.00059 -0.00036 -0.00063 -0.00272 -0.00212 -0.00301 -0.00241 -0.00279 -0.00218 0.00006 -0.00010 0.00005 -0.00012 0.00473 0.00498 0.00512 0.00475 0.00500 0.00514 0.00016 0.00039 -0.00017 0.00027 0.00074 0.00015 -0.00047 0.00065 0.00055 0.00002 -0.00015 0.00141 0.00015 0.00013 -0.00002 -0.00035 0.00047 -0.00010 -0.00003 -0.00003 -0.00010 0.00001 -0.00004 0.00002 0.00005 0.00010 -0.00014 -0.00002 -0.00032 0.00070 -0.00055 0.00068 -0.00053 -0.00015 0.00042 0.00017 0.00007 -0.00004 -0.00025 -0.00038 -0.00008 0.00011 -0.00003 0.00020 0.00034 -0.00054 0.00006 -0.00001 -0.00004 -0.00037 0.00007 0.00028 -0.00024 0.00018 -0.00005 0.00015 0.00003 -0.00007 0.00016 -0.00007 0.00012 -0.00008 -0.00005 -0.00009 -0.00030 0.00000 -0.00031 0.00039 0.00070 0.00038 -0.00021 -0.00022 -0.00077 -0.00078 0.00057 0.00010 0.00117 0.00070 -0.00104 -0.00059 0.00052 0.00051 -0.00038 -0.00256 0.00290 0.00073 0.00004 0.00009 0.00017 -0.00330 -0.00325 -0.00317 -0.00020 -0.00071 -0.00031 -0.00081 -0.00521 -0.00314 -0.00563 -0.00356 -0.00501 -0.00293 0.00017 0.00018 0.00018 0.00019 0.00252 0.00268 0.00268 0.00251 0.00266 0.00267 2.40192 2.42134 2.49320 2.79919 2.64221 2.66331 2.55378 2.61016 2.59151 2.77368 1.94633 2.71481 2.93558 2.07923 2.07641 2.67356 2.83017 2.05527 2.08712 2.08181 2.09309 2.08779 2.08117 2.08864 2.16002 2.27021 1.85296 1.83150 2.13930 2.04498 2.09733 2.14768 2.07930 2.05620 1.95115 1.88686 1.89667 1.86611 1.94486 1.91717 1.84014 2.15974 2.28329 1.95672 2.17714 2.14929 1.94342 2.11690 2.22283 2.18264 2.10409 1.99640 1.94939 1.90876 1.94997 1.89909 1.87822 1.87626 1.93316 1.88881 1.93655 1.90382 1.89829 1.90276 -1.47173 0.57765 2.65771 1.66657 -2.56723 -0.48717 -3.13999 -0.00482 0.00423 3.13939 3.13633 -0.01360 -0.00811 3.12515 0.00835 -3.12506 -0.00550 3.12823 -0.00936 3.12173 -3.09070 0.04039 2.11504 0.02888 -2.05800 -1.08856 3.10847 1.02159 2.94425 -0.20656 -0.20066 2.93172 1.66355 -1.46806 -0.39827 2.75331 -2.49339 0.65819 0.00070 -3.13244 -3.13383 0.01621 0.87396 2.97717 -1.23094 -2.27582 -0.17261 1.90247 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000622 0.000133 0.009070 0.002526 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.355891e-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 1 2 3 4 4 4 5 5 6 6 6 7 8 8 8 9 9 11 13 13 13 14 14 14 12 7 7 8 9 10 10 11 12 14 21 10 12 15 16 11 13 17 18 19 20 22 23 24 1.271 1.2811 1.3194 1.4811 1.3978 1.4093 1.3516 1.3809 1.3711 1.4678 1.03 1.4359 1.5534 1.1002 1.0988 1.415 1.4974 1.0877 1.1045 1.1017 1.1077 1.1048 1.1013 1.1052 -DE/DX = 0.0002|-DE/DX = 0.0006|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0003|-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 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 8 8 9 10 12 12 14 2 2 3 4 4 4 12 12 15 4 4 11 4 4 5 5 5 9 1 1 6 9 9 9 18 18 19 6 6 6 22 22 23 4 4 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 9 10 10 11 14 21 21 3 10 10 12 15 16 15 16 16 11 13 13 5 7 7 9 17 17 6 8 8 18 19 20 19 20 20 22 23 24 23 24 24 123.7572 130.0674 106.1751 104.9383 122.5914 117.1285 120.1995 123.0141 119.1652 117.8205 111.7686 108.0993 108.6671 106.922 111.4462 109.8676 105.4364 123.7377 130.8246 112.1008 124.7214 123.1762 111.3465 121.2904 127.3613 125.0771 120.5515 114.3697 111.7054 109.3536 111.7279 108.8013 107.6126 107.5057 110.7531 108.2245 110.949 109.0854 108.7669 109.0255 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = 0.0001|-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 9 9 9 10 10 10 8 8 10 10 8 8 9 9 11 11 10 10 14 14 21 21 12 12 12 21 21 21 2 2 3 3 4 4 15 15 16 16 4 4 13 13 4 4 4 11 11 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 12 12 12 12 14 14 14 14 14 14 10 10 10 10 12 12 12 12 12 12 11 11 11 11 13 13 13 13 13 12 15 16 12 15 16 11 13 11 13 5 7 5 7 4 7 9 17 1 8 1 8 22 23 24 22 23 24 4 5 4 5 1 6 1 6 1 6 5 17 5 17 18 19 20 18 19 -84.3068 33.0966 152.2935 95.465 -147.1315 -27.9347 -179.8958 -0.2635 0.2861 179.9183 179.6658 -0.7851 -0.5317 179.0174 0.5382 -179.0191 -0.3451 179.2051 -0.5144 179.0083 -177.2504 2.2723 121.1806 1.6496 -117.9246 -62.1806 178.2884 58.7142 168.7047 -11.7944 -11.4792 168.0217 95.6129 -83.9335 -22.4963 157.9572 -142.5737 37.8798 0.0305 -179.486 -179.5654 0.9181 49.9302 170.4259 -70.6809 -130.5383 -10.0425 -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 = 0.0001|-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 = -0.0001|-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 = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.09989999999993 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24.3950 -19.3736 3.6280 25.9234 7.3417 -1815.8602 -1407.7429 -307.5116 169.4535 94.5493 125.1321 43.9189 52.3499 38.5199 -585.4562 -357.9505 -272.6662 -14.8846 15.9729 17.1641 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.09989999999993 AuxInfo=1/0/N:13,14,11,8,9,12,10,6,5,4,7,1,2,3/E:(13,14)/CRV:3.3,5.3,6.3,7.3,9.2,12.1,13.1,14.1/rA:24O1O1O1NN2NNCC3C3C3C3CCHHHHHHHHHH/rB:;;;;;s2s3;s4;s4;s4s5s7;s5s9;s1s6s8;s9;s6;s8;s8;s11;s13;s13;s13;s6;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.357805 0.000000 4.654272 2.285631 0.000000 3.307536 3.651143 2.863830 0.000000 5.330107 2.809392 3.607738 2.290499 0.000000 2.344787 4.847993 2.896807 3.195157 4.848683 0.000000 5.104649 1.281112 1.319435 2.520509 2.452088 3.690887 0.000000 2.456694 4.442944 2.868212 1.481127 3.733086 2.459755 3.180901 0.000000 3.692559 4.569115 4.206652 1.397805 2.309006 4.231010 3.634494 2.539380 0.000000 4.474774 2.344325 2.360296 1.409283 1.351648 3.719325 1.435869 2.620495 2.244429 0.000000 4.927241 4.137860 4.502042 2.238055 1.380896 5.080033 3.556373 3.671855 1.414971 2.167051 0.000000 1.270955 5.196929 3.391309 2.512602 4.559018 1.371079 3.934384 1.553364 3.336191 3.511117 4.454918 0.000000 3.453763 6.030007 5.389751 2.553643 3.773972 4.785444 5.020179 3.052519 1.497416 3.691683 2.648530 3.599963 0.000000 2.898753 5.940398 4.102146 4.529890 5.993841 1.467757 4.903582 3.858132 5.399012 4.988514 6.191753 2.490404 5.812651 0.000000 2.554547 5.347838 3.884679 2.101596 4.337266 3.324922 4.129248 1.100217 2.676956 3.406572 3.986841 2.149027 2.685744 4.609427 0.000000 3.284482 4.076388 2.269167 2.107820 4.062447 2.635172 2.867737 1.098801 3.374328 2.787547 4.306127 2.206454 4.049291 4.078468 1.799872 0.000000 5.731929 4.955432 5.552457 3.298542 2.156388 6.063929 4.537333 4.692020 2.247885 3.203175 1.087655 5.405386 3.065763 7.089723 4.896443 5.370675 0.000000 2.551319 6.421940 5.452615 2.839509 4.397110 4.251096 5.305027 2.929134 2.164585 4.102770 3.412017 3.008921 1.104476 5.104163 2.573038 4.013430 3.904179 0.000000 4.303612 6.655108 6.278014 3.431868 4.114629 5.690909 5.761218 4.118673 2.132904 4.358346 2.793820 4.563523 1.101658 6.610512 3.785470 5.111144 2.800534 1.793825 0.000000 3.876322 6.424355 5.705821 2.970081 4.348674 5.277473 5.409419 3.198848 2.167315 4.161309 3.307613 4.007485 1.107673 6.402416 2.503063 4.061248 3.725153 1.785261 1.781773 0.000000 3.230761 3.994367 1.952064 3.087134 4.490949 1.030030 2.901326 2.531638 4.318551 3.270188 4.985742 2.056394 5.137253 2.176285 3.550305 2.352221 6.019923 4.800884 6.059181 5.583566 0.000000 3.667376 6.414142 4.430858 5.321397 6.833628 2.126996 5.430475 4.480889 6.313497 5.730669 7.128701 3.222721 6.733006 1.104810 5.203879 4.477081 8.070934 6.025977 7.590321 7.222853 2.579387 0.000000 2.434733 6.764849 4.952459 4.819675 6.423842 2.092443 5.661194 4.089844 5.473153 5.505636 6.390224 2.553239 5.608338 1.101329 4.633257 4.521303 7.213801 4.745820 6.344103 6.204217 3.029657 1.797007 0.000000 3.640985 5.789639 4.271480 4.820800 5.892731 2.129766 4.903821 4.463502 5.614970 5.036810 6.187379 3.206895 6.173334 1.105248 5.315959 4.710774 7.018249 5.532147 6.860810 6.896603 2.563771 1.796629 1.796695 0.000000 0.8317896 0.6301869 0.4012164 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= 158 158 159 159 159 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 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= 28290 LenC2= 5094 LenP2D= 17510. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 2.11D-03 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= 158 158 158 159 159 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -716.030058784241 -716.028579630455 0.001479153786 -715.981363766373 0.047215864082 -713.779394691506 2.201969074867 -713.779534773913 -0.000140082407 -712.732481776373 1.047052997540 -712.762634246546 -0.030152470173 -700.559172961739 12.203461284807 -715.972158966346 -15.412986004607 -715.980344495178 -0.008185528831 -716.298297464546 -0.317952969369 -716.242547835567 0.055749628980 -716.352063245339 -0.109515409773 -716.444544769668 -0.092481524328 -716.445268538268 -0.000723768600 -716.446305240010 -0.001036701742 -716.446373020825 -0.000067780815 -716.446385458914 -0.000012438089 -716.446388033423 -0.000002574509 -716.446389507197 -0.000001473774 -716.446389557774 -0.000000050577 -716.446389569322 -0.000000011548 -716.446389570446 -0.000000001125 -716.446389570631 -0.000000000185 -716.446389570638 -0.000000000007 -716.446389570639 -0.000000000001 -716.446389571 26 7.139951284021e+02 -3.532199160284e+03 1.173124209780e+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. 9.01573779e-01 -1.15297357e+00 -3.26273403e-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 8 8 8 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.029034044 -0.061530781 0.016061672 -0.074033570 0.070112535 0.023887022 0.086643069 0.020009708 -0.042145377 -0.009224886 0.018154233 0.000805018 0.006007614 0.020446842 -0.007578595 0.010744013 0.001100529 0.007843830 -0.010439946 -0.084424005 0.018292413 0.004700678 0.000010430 -0.022611690 -0.010964825 0.008006690 0.007524306 -0.015064938 -0.023709127 0.012637766 0.013722575 -0.001718813 -0.009992005 -0.022057385 0.057584371 -0.019433239 0.014472890 -0.017566500 -0.000437969 0.001687033 -0.001809568 0.000837986 -0.000218862 0.004156124 0.010566515 -0.001916211 -0.010319486 0.011671540 -0.003470746 -0.002656830 0.003620583 -0.004219745 0.001303293 -0.001419673 -0.003317471 0.002052438 0.000359191 -0.001137198 -0.001673929 -0.003732466 -0.005393307 -0.003152954 -0.004188175 0.000424892 0.001374196 -0.000277852 -0.005810687 0.002939355 -0.003381920 -0.000167030 0.001311247 0.001091120 0.086643069 0.024011415 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -716.468411863535 -716.468520720990 -0.000108857455 -716.468515900809 0.000004820180 -716.468521227442 -0.000005326633 -716.468665662330 -0.000144434887 -716.468660612244 0.000005050086 -716.468665971357 -0.000005359113 -716.468666035159 -0.000000063802 -716.468666179916 -0.000000144757 -716.468666184997 -0.000000005081 -716.468666185208 -0.000000000211 -716.468666185265 -0.000000000057 -716.468666185279 -0.000000000014 -716.468666185 13 7.134139559196e+02 -3.515775864392e+03 1.165292487488e+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. (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 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 -18.812522 -18.807731 -18.751554 -14.227346 -14.109993 -14.041264 -14.032590 -10.027901 -10.020559 -9.987542 -9.977221 -9.953631 -9.936645 -9.926973 -1.120522 -0.987206 -0.962377 -0.960649 -0.864700 -0.856329 -0.774714 -0.724970 -0.702228 -0.653222 -0.629621 -0.578541 -0.551371 -0.543941 -0.508551 -0.498992 -0.478777 -0.466104 -0.453898 -0.440897 -0.428513 -0.417459 -0.407943 -0.404987 -0.386885 -0.382199 -0.375745 -0.368521 -0.351726 -0.342262 -0.290005 -0.277895 -0.270637 -0.258957 -0.247481 -0.241216 -0.231997 -0.221392 -0.149047 -0.052492 -0.037736 -0.010971 0.045835 0.055102 0.075316 0.079099 0.081088 0.097978 0.103955 0.108012 0.117862 0.125751 0.135682 0.142648 0.149204 0.152531 0.163970 0.166597 0.173875 0.185680 0.196975 0.203287 0.220593 0.233506 0.238355 0.250525 0.262949 0.268616 0.281872 0.291310 0.302219 0.309214 0.317512 0.334453 0.340802 0.345554 0.362131 0.369858 0.383017 0.410969 0.428432 0.431905 0.450901 0.461252 0.480453 0.485234 0.494225 0.519599 0.525674 0.544986 0.552210 0.577728 0.592736 0.601421 0.634245 0.656025 0.666756 0.686747 0.711435 0.734253 0.751705 0.756624 0.788971 0.811339 0.823421 0.854010 0.857862 0.861777 0.900360 0.914771 0.938215 0.943969 0.970946 0.994185 1.049837 1.062466 1.069669 1.074410 1.092719 1.122508 1.176871 1.196105 1.221450 1.228547 1.276217 1.303737 1.339666 1.431213 1.496598 1.574763 1.656899 1.721223 22.347927 22.392100 22.420939 22.531150 22.563136 22.589172 22.623047 31.305432 31.424827 31.457964 31.511662 41.443072 41.531421 41.536008 29.116655 29.117267 29.117839 22.047314 22.045437 22.045748 22.046713 15.955117 15.958121 15.956613 15.955982 15.954344 15.957956 15.955376 2.470825 1.859817 2.487645 2.733129 2.102161 2.096903 1.932910 1.794860 1.639418 1.585313 1.883501 1.652603 1.723227 1.774044 2.144485 1.358587 1.655589 1.737436 2.210549 1.637099 1.330921 1.263875 1.245549 1.571258 1.256960 1.330697 1.231397 1.519871 1.760625 1.550322 1.801712 2.403408 2.393143 2.094424 2.093337 1.835475 1.977718 2.335702 2.553585 2.134395 2.058633 1.976397 3.305561 1.575888 2.134505 1.438416 1.504431 1.440252 1.459970 1.311642 1.572690 1.560611 1.392340 1.101387 1.430346 1.623597 0.971971 1.591031 1.394794 2.078734 1.499924 1.608641 1.491517 1.744866 1.791251 1.574395 1.804553 1.783645 2.368631 2.007020 2.032218 1.381716 1.900069 2.033418 2.135730 2.099745 1.726658 1.707486 2.699648 2.158227 2.252742 2.681465 1.860896 3.317460 2.235904 2.456901 2.944026 2.113190 2.472013 2.259571 2.338626 2.459247 2.210608 2.270161 2.227981 2.359434 2.132929 2.531934 2.458377 2.471180 2.547215 2.629765 2.482821 2.621302 2.635811 2.578004 2.626263 2.752381 2.906861 2.899851 2.900519 2.854899 2.692240 2.772591 2.639536 2.678093 2.807350 2.706869 2.689923 2.760636 2.749580 2.910014 2.940778 2.859690 3.056458 3.549904 3.837533 3.686379 4.198675 4.714749 5.125021 5.336077 57.408485 57.407994 57.401500 57.390958 57.390444 57.400019 57.382121 80.068164 80.071389 80.073161 80.070117 105.851480 105.842904 105.842330 7.134139559196D+02 PT2042.400S 2017-11-19T05:43:23.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O N N N N C C C C C C C H H H H H H H H H H -0.239303 -0.132698 -0.258294 -0.187475 -0.013119 -0.368458 0.105256 -0.540586 0.432081 0.086737 -0.417817 0.252453 -0.800546 -0.612891 0.250223 0.277241 0.276890 0.303097 0.248032 0.242108 0.356961 0.234575 0.270330 0.235203 0.00000 -14.04126 -14.03259 -10.02790 -10.02056 -9.98754 -9.97722 -9.95363 -9.93665 -9.92697 -1.12052 -0.98721 -0.96238 -0.96065 -0.86470 -0.85633 -0.77471 -0.72497 -0.70223 -0.65322 -0.62962 -0.57854 -0.55137 -0.54394 -0.50855 -0.49899 -0.47878 -0.46610 -0.45390 -0.44090 -0.42851 -0.41746 -0.40794 -0.40499 -0.38689 -0.38220 -0.37575 -0.36852 -0.35173 -0.34226 -0.29001 -0.27790 -0.27064 -0.25896 -0.24748 -0.24122 -0.23200 -0.22139 -0.14905 -0.05249 -0.03774 -0.01097 0.04584 0.05510 0.07532 0.07910 0.08109 0.09798 0.10396 0.10801 0.11786 0.12575 0.13568 0.14265 0.14920 0.15253 0.16397 0.16660 0.17388 0.18568 0.19698 0.20329 0.22059 0.23351 0.23836 0.25052 0.26295 0.26862 0.28187 0.29131 0.30222 0.30921 0.31751 0.33445 0.34080 0.34555 0.36213 0.36986 0.38302 0.41097 0.42843 0.43191 0.45090 0.46125 0.48045 0.48523 0.49422 0.51960 0.52567 0.54499 0.55221 0.57773 0.59274 0.60142 0.63424 0.65603 0.66676 0.68675 0.71143 0.73425 0.75171 0.75662 0.78897 0.81134 0.82342 0.85401 0.85786 0.86178 0.90036 0.91477 0.93822 0.94397 0.97095 0.99419 1.04984 1.06247 1.06967 1.07441 1.09272 1.12251 1.17687 1.19611 1.22145 1.22855 1.27622 1.30374 1.33967 1.43121 1.49660 1.57476 1.65690 1.72122 22.34793 22.39210 22.42094 22.53115 22.56314 22.58917 22.62305 31.30543 31.42483 31.45796 31.51166 41.44307 41.53142 41.53601 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|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 -18.81252 -18.80773 -18.75155 -14.22735 -14.10999 -14.04126 -14.03259 -10.02790 -10.02056 -9.98754 -9.97722 -9.95363 -9.93665 -9.92697 -1.12052 -0.98721 -0.96238 -0.96065 -0.86470 -0.85633 -0.77471 -0.72497 -0.70223 -0.65322 -0.62962 -0.57854 -0.55137 -0.54394 -0.50855 -0.49899 -0.47878 -0.46610 -0.45390 -0.44090 -0.42851 -0.41746 -0.40794 -0.40499 -0.38689 -0.38220 -0.37575 -0.36852 -0.35173 -0.34226 -0.29001 -0.27790 -0.27064 -0.25896 -0.24748 -0.24122 -0.23200 -0.22139 -0.14905 -0.05249 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13252 0.85921 0.97248 0.85600 1.17921 1.08859 1.10870 0.39014 0.28570 0.40182 1.13279 0.85876 0.99718 0.93521 1.08807 1.11897 1.06859 0.29674 0.30623 0.35281 1.13271 0.85894 0.97910 0.94481 0.91982 1.33533 1.04726 0.22307 0.46789 0.37477 1.15926 0.83096 0.83514 0.70969 1.02375 0.97725 1.06690 0.22052 0.07281 0.29361 1.15987 0.83022 0.89970 0.75385 0.98216 1.00150 0.90902 0.21866 0.02814 0.22645 1.15917 0.83118 0.82798 0.70261 1.02277 0.98801 1.09763 0.21617 0.14309 0.36452 1.15962 0.83056 0.89202 0.62331 0.95295 0.99104 0.98034 0.06932 0.15919 0.25753 1.17427 0.81414 0.73417 0.71530 0.78636 1.00792 0.86542 0.05115 0.25885 0.12934 1.17445 0.81414 0.77199 0.28791 0.85923 0.86538 0.81834 0.02382 -0.15560 0.11362 1.17421 0.81443 0.77346 0.20154 0.88207 0.79383 0.91075 0.16503 -0.02335 0.16776 1.17434 0.81420 0.76087 0.53329 0.89552 0.84674 0.86933 0.19741 0.10490 0.21640 1.17455 0.81419 0.79047 0.22640 0.84735 0.84709 0.78580 0.09524 0.02318 0.14707 1.17414 0.81434 0.72103 0.73181 0.95878 0.85969 0.93524 0.22801 0.14038 0.21637 1.17423 0.81445 0.73255 0.69844 0.81940 0.98102 0.89481 0.11285 0.21537 0.16386 0.50942 0.23813 0.50499 0.20999 0.51210 0.21293 0.49939 0.20087 0.50651 0.24712 0.50416 0.25443 0.47677 0.16098 0.51024 0.25392 0.50431 0.22561 0.51019 0.25498 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 O O O N N N N C C C C C C C H H H H H H H H H H -0.274378 -0.155358 -0.283693 -0.189887 -0.009566 -0.353142 0.084124 -0.536905 0.426713 0.140271 -0.413015 0.248647 -0.779798 -0.606988 0.252454 0.285021 0.274971 0.299740 0.246369 0.241407 0.362258 0.235843 0.270077 0.234837 0.00000 5.83107123e-01 -1.33129280e+00 -3.15780062e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4821 -3.3838 -0.8026 3.7803 -86.6195 -87.7423 -78.4691 18.8688 3.1245 1.5090 -2.3426 -3.4653 5.8079 18.8688 3.1245 1.5090 -43.4323 -17.0965 38.0752 -34.7092 27.8186 24.0907 -21.6456 3.5073 24.0192 7.7556 -1861.0210 -1444.6632 -297.9563 180.8057 104.0798 120.6003 31.0396 63.7468 24.0862 -599.5204 -361.4562 -277.1278 -21.5229 21.3583 15.0380 0 -716.4686662 4.684E-9 1.924E-4 -1.7416431,-2.5763887,4.3180318,14.0284542,2.3229989,1.1219004 C01 [X(C7H10N4O3)] 0.5831071 -1.3312928 -0.3157801 @ 0.000025039 -0.000190382 0.000154279 -0.000539968 0.000299605 0.000210304 -0.000032669 -0.000142494 0.000046493 0.000120345 0.000314659 -0.000057790 0.000077645 0.000556681 -0.000004959 0.000015042 0.000220961 -0.000085311 0.000536684 0.000299042 -0.000344683 0.000011561 -0.000099265 0.000159905 -0.000374783 -0.000150370 0.000234563 -0.000353714 -0.000505832 0.000160440 0.000214658 -0.000399655 -0.000123783 0.000069039 -0.000023967 -0.000395319 0.000051483 -0.000231341 -0.000054645 -0.000067790 -0.000015221 0.000035234 0.000051241 -0.000020743 -0.000084613 0.000028052 -0.000027188 -0.000034783 0.000034642 0.000060492 -0.000034848 -0.000021477 0.000001748 0.000022844 0.000013898 -0.000034277 -0.000040340 -0.000002874 0.000009960 0.000053790 0.000109015 0.000051042 0.000129742 0.000011278 -0.000009353 0.000006669 -0.000007867 0.000028415 0.000016891 0.000031521 0.000007485 0.000029920 188.09989999999993 AuxInfo=1/0/N:13,14,11,8,9,12,10,6,5,4,7,1,2,3/E:(13,14)/CRV:3.3,5.3,6.3,7.3,9.2,12.1,13.1,14.1/rA:24O1O1O1NN2NNCC3C3C3C3CCHHHHHHHHHH/rB:;;;;;s2s3;s4;s4;s4s5s7;s5s9;s1s6s8;s9;s6;s8;s8;s11;s13;s13;s13;s6;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000211788 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C7H10N4O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 188.09989999999993 0 1 AuxInfo=1/0/N:13,14,11,8,9,12,10,6,5,4,7,1,2,3/E:(13,14)/CRV:3.3,5.3,6.3,7.3,9.2,12.1,13.1,14.1/rA:24O1O1O1NN2NNCC3C3C3C3CCHHHHHHHHHH/rB:;;;;;s2s3;s4;s4;s4s5s7;s5s9;s1s6s8;s9;s6;s8;s8;s11;s13;s13;s13;s6;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8596.inp" -scrdir="/scratch/" chk=000211788-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 000211788 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 0 0 0 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 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| 0.000554 0.000208 0.095051 0.026302 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.381025e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 920.6007669215 160 376 160 52 52 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 0 188.09989999999993 AuxInfo=1/0/N:13,14,11,8,9,12,10,6,5,4,7,1,2,3/E:(13,14)/CRV:3.3,5.3,6.3,7.3,9.2,12.1,13.1,14.1/rA:24O1O1O1NN2NNCC3C3C3C3CCHHHHHHHHHH/rB:;;;;;s2s3;s4;s4;s4s5s7;s5s9;s1s6s8;s9;s6;s8;s8;s11;s13;s13;s13;s6;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.357805 0.000000 4.654272 2.285631 0.000000 3.307536 3.651143 2.863830 0.000000 5.330107 2.809392 3.607738 2.290499 0.000000 2.344787 4.847993 2.896807 3.195157 4.848683 0.000000 5.104649 1.281112 1.319435 2.520509 2.452088 3.690887 0.000000 2.456693 4.442944 2.868212 1.481127 3.733086 2.459755 3.180901 0.000000 3.692559 4.569114 4.206652 1.397805 2.309006 4.231009 3.634494 2.539380 0.000000 4.474774 2.344326 2.360297 1.409283 1.351648 3.719326 1.435869 2.620495 2.244429 0.000000 4.927242 4.137860 4.502042 2.238055 1.380896 5.080034 3.556373 3.671856 1.414972 2.167051 0.000000 1.270955 5.196929 3.391309 2.512602 4.559018 1.371078 3.934384 1.553365 3.336191 3.511118 4.454919 0.000000 3.453763 6.030006 5.389750 2.553642 3.773971 4.785444 5.020179 3.052519 1.497415 3.691683 2.648530 3.599964 0.000000 2.898754 5.940398 4.102146 4.529890 5.993841 1.467758 4.903583 3.858132 5.399012 4.988514 6.191753 2.490404 5.812651 0.000000 2.554547 5.347838 3.884679 2.101596 4.337266 3.324922 4.129248 1.100217 2.676956 3.406572 3.986842 2.149028 2.685744 4.609427 0.000000 3.284482 4.076388 2.269166 2.107819 4.062447 2.635171 2.867736 1.098801 3.374328 2.787547 4.306127 2.206455 4.049291 4.078468 1.799872 0.000000 5.731929 4.955432 5.552457 3.298542 2.156388 6.063929 4.537332 4.692020 2.247885 3.203174 1.087654 5.405386 3.065763 7.089723 4.896443 5.370675 0.000000 2.551319 6.421939 5.452614 2.839508 4.397110 4.251096 5.305027 2.929133 2.164585 4.102770 3.412017 3.008921 1.104476 5.104163 2.573037 4.013429 3.904179 0.000000 4.303612 6.655109 6.278014 3.431868 4.114628 5.690909 5.761218 4.118673 2.132904 4.358346 2.793820 4.563523 1.101659 6.610512 3.785470 5.111144 2.800535 1.793825 0.000000 3.876322 6.424355 5.705821 2.970081 4.348674 5.277473 5.409418 3.198848 2.167315 4.161309 3.307614 4.007486 1.107673 6.402417 2.503062 4.061248 3.725153 1.785261 1.781773 0.000000 3.230762 3.994367 1.952064 3.087135 4.490949 1.030030 2.901327 2.531638 4.318551 3.270189 4.985743 2.056394 5.137253 2.176285 3.550305 2.352220 6.019923 4.800884 6.059181 5.583567 0.000000 3.667376 6.414142 4.430858 5.321397 6.833627 2.126996 5.430476 4.480889 6.313496 5.730669 7.128701 3.222721 6.733006 1.104810 5.203879 4.477080 8.070934 6.025977 7.590320 7.222853 2.579387 0.000000 2.434733 6.764849 4.952459 4.819675 6.423841 2.092443 5.661194 4.089843 5.473152 5.505636 6.390224 2.553238 5.608337 1.101328 4.633257 4.521303 7.213801 4.745820 6.344103 6.204217 3.029657 1.797007 0.000000 3.640985 5.789640 4.271480 4.820801 5.892731 2.129766 4.903822 4.463502 5.614970 5.036811 6.187379 3.206895 6.173334 1.105248 5.315960 4.710774 7.018249 5.532147 6.860810 6.896604 2.563772 1.796629 1.796695 0.000000 C7H10N4O3 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 0 188.09989999999993 AuxInfo=1/0/N:13,14,11,8,9,12,10,6,5,4,7,1,2,3/E:(13,14)/CRV:3.3,5.3,6.3,7.3,9.2,12.1,13.1,14.1/rA:24O1O1O1NN2NNCC3C3C3C3CCHHHHHHHHHH/rB:;;;;;s2s3;s4;s4;s4s5s7;s5s9;s1s6s8;s9;s6;s8;s8;s11;s13;s13;s13;s6;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.8317897 0.6301868 0.4012164 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= 28290 LenC2= 5094 LenP2D= 17510. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 2.11D-03 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= 157 157 157 157 157 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -716.032886917810 -716.038276375740 -0.005389457931 -715.931709951236 0.106566424504 -713.682633428171 2.249076523065 -713.682505145212 0.000128282958 -712.822025605047 0.860479540166 -712.537960243784 0.284065361262 -700.735342282815 11.802617960969 -715.971008067475 -15.235665784660 -715.600541598017 0.370466469457 -716.283260668643 -0.682719070625 -716.106495747576 0.176764921067 -716.320613823699 -0.214118076123 -716.456919451969 -0.136305628271 -716.464339306125 -0.007419854156 -716.468433736664 -0.004094430539 -716.468597381957 -0.000163645293 -716.468608041158 -0.000010659201 -716.468611206192 -0.000003165035 -716.468611745743 -0.000000539551 -716.468611791509 -0.000000045766 -716.468611801962 -0.000000010454 -716.468611805989 -0.000000004027 -716.468611807380 -0.000000001391 -716.468611807585 -0.000000000205 -716.468611807585 0.000000000000 -716.468611808 26 7.134142153129e+02 -3.515776166646e+03 1.165292572604e+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=85047429. 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= 7.49D-15 1.33D-09 XBig12= 6.70D+02 1.92D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 7.49D-15 1.33D-09 XBig12= 5.08D+02 7.58D+00. 72 vectors produced by pass 2 Test12= 7.49D-15 1.33D-09 XBig12= 1.44D+00 1.15D-01. 72 vectors produced by pass 3 Test12= 7.49D-15 1.33D-09 XBig12= 1.27D-03 3.44D-03. 58 vectors produced by pass 4 Test12= 7.49D-15 1.33D-09 XBig12= 1.40D-07 3.50D-05. 9 vectors produced by pass 5 Test12= 7.49D-15 1.33D-09 XBig12= 1.40D-11 4.95D-07. 2 vectors produced by pass 6 Test12= 7.49D-15 1.33D-09 XBig12= 2.70D-15 9.95D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 357 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 132.376 3.377 159.341 12.000 -2.684 75.736 280.262 38.979 400.802 55.594 -19.471 136.748 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1137.200S 2017-11-19T05:48:19.000+01:00 -18.81252 -18.80772 -18.75156 -14.22734 -14.11000 -14.04125 -14.03260 -10.02791 -10.02055 -9.98754 -9.97721 -9.95363 -9.93664 -9.92697 -1.12052 -0.98721 -0.96238 -0.96065 -0.86470 -0.85632 -0.77472 -0.72497 -0.70223 -0.65322 -0.62962 -0.57854 -0.55137 -0.54394 -0.50855 -0.49899 -0.47878 -0.46610 -0.45390 -0.44089 -0.42852 -0.41746 -0.40794 -0.40499 -0.38689 -0.38220 -0.37575 -0.36852 -0.35173 -0.34226 -0.29001 -0.27789 -0.27063 -0.25896 -0.24748 -0.24121 -0.23199 -0.22139 -0.14905 -0.05248 -0.03774 -0.01097 0.04584 0.05510 0.07532 0.07910 0.08109 0.09800 0.10396 0.10802 0.11786 0.12576 0.13568 0.14267 0.14921 0.15248 0.16403 0.16660 0.17389 0.18568 0.19700 0.20329 0.22063 0.23351 0.23835 0.25055 0.26296 0.26863 0.28187 0.29129 0.30219 0.30921 0.31754 0.33441 0.34077 0.34552 0.36205 0.36982 0.38303 0.41098 0.42845 0.43191 0.45098 0.46126 0.48045 0.48525 0.49423 0.51961 0.52568 0.54501 0.55219 0.57771 0.59275 0.60144 0.63428 0.65602 0.66678 0.68678 0.71141 0.73427 0.75172 0.75661 0.78899 0.81129 0.82343 0.85402 0.85788 0.86180 0.90038 0.91475 0.93822 0.94399 0.97096 0.99421 1.04985 1.06248 1.06966 1.07441 1.09271 1.12252 1.17688 1.19612 1.22146 1.22851 1.27623 1.30376 1.33969 1.43120 1.49658 1.57475 1.65687 1.72123 22.34793 22.39210 22.42094 22.53115 22.56315 22.58917 22.62305 31.30544 31.42482 31.45798 31.51166 41.44308 41.53142 41.53601 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 O O O N N N N C C C C C C C H H H H H H H H H H -0.274387 -0.155339 -0.283715 -0.189823 -0.009467 -0.353318 0.084172 -0.536692 0.426607 0.140056 -0.413014 0.248830 -0.779705 -0.606892 0.252340 0.284991 0.274987 0.299702 0.246368 0.241384 0.362244 0.235826 0.270037 0.234808 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O N N N N C C C C C C C -0.274387 -0.155339 -0.283715 -0.189823 -0.009467 0.008926 0.084172 0.000638 0.426607 0.140056 -0.138027 0.248830 0.007749 0.133779 0.00000 8.02877484e-01 1.20513102e+00 3.39673897e-01 1.32376183e+02 3.37727159e+00 1.59340669e+02 1.20000258e+01 -2.68440816e+00 7.57355854e+01 -13.4472 -9.6428 -7.1975 -0.0004 -0.0004 0.0002 32.2211 57.0982 78.2477 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 31.9872 57.0776 78.2160 86.5077 108.6386 141.1358 153.2138 192.7289 204.3141 228.4622 275.5133 301.1891 308.1921 363.1724 410.1858 443.8836 535.9443 565.3539 621.6314 645.9424 650.4624 690.7419 701.6162 758.5725 788.4474 798.3020 842.0901 848.9794 902.6350 976.3129 1000.1984 1050.3631 1080.6939 1120.1699 1129.9212 1146.4594 1149.9541 1198.9654 1233.3783 1269.1094 1297.3925 1331.0731 1348.8973 1353.8823 1373.2720 1399.5099 1413.8650 1421.0874 1456.1447 1466.3789 1468.0030 1483.7781 1485.5076 1522.8438 1542.8364 1639.2520 2977.6374 2987.1617 3060.4474 3066.9470 3069.0063 3108.3467 3116.0234 3135.1167 3232.9271 3406.8905 6.4541 5.5074 1.2454 3.2600 4.2471 4.1584 1.1129 4.1018 6.8901 3.9992 5.3211 4.1460 4.6483 4.8571 8.5058 2.1822 4.7044 6.0460 10.8424 3.8583 4.5390 11.2082 5.5836 9.4281 1.1195 6.9192 1.3355 2.8709 3.1660 2.4477 1.6489 1.4871 4.1636 1.3066 4.9767 2.8153 1.7743 2.3002 2.4132 2.3825 2.9564 1.4907 3.0017 6.5812 8.5160 3.0822 1.3042 1.1745 1.1334 1.0813 1.0889 1.0472 1.2534 3.7360 1.5721 6.4691 1.0408 1.0346 1.0943 1.0596 1.1020 1.0983 1.0994 1.1065 1.0991 1.0809 0.0039 0.0106 0.0045 0.0144 0.0295 0.0488 0.0154 0.0898 0.1695 0.1230 0.2380 0.2216 0.2601 0.3774 0.8432 0.2533 0.7961 1.1386 2.4686 0.9485 1.1315 3.1508 1.6194 3.1964 0.4100 2.5980 0.5580 1.2192 1.5198 1.3746 0.9719 0.9666 2.8650 0.9660 3.7436 2.1802 1.3824 1.9482 2.1629 2.2609 2.9320 1.5562 3.2179 7.1075 9.4624 3.5568 1.5361 1.3975 1.4160 1.3699 1.3826 1.3584 1.6296 5.1047 2.2048 10.2420 5.4369 5.4392 6.0387 5.8722 6.1152 6.2524 6.2896 6.4078 6.7680 7.3921 4.7035 3.8368 1.0834 5.0740 8.5493 4.6855 0.0818 2.3900 1.4019 1.5655 0.7600 7.0436 10.4000 3.8267 1.1321 6.9602 2.3578 8.7359 6.5451 7.8487 1.0509 1.1203 1.4896 22.5718 160.1202 1.2110 24.8914 7.1751 10.7859 4.6017 5.4067 13.5305 4.5093 0.1421 164.6330 12.1984 69.3325 6.1382 23.4167 42.2062 52.8267 9.1702 74.0727 280.2771 77.4106 17.9903 52.1497 17.6363 43.5516 8.5064 39.6018 18.0393 3.0589 48.3360 123.5773 204.9443 12.9255 52.7116 7.6215 6.3338 30.0571 6.2979 3.6683 0.4362 2.8440 144.2355 8 8 8 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.12 0.01 0.32 -0.15 0.03 0.28 0.02 -0.06 -0.15 0.01 -0.04 -0.04 0.00 -0.03 -0.03 -0.04 0.10 -0.14 -0.06 -0.02 0.05 -0.03 -0.04 0.01 0.04 -0.05 -0.09 -0.02 -0.03 0.00 0.04 -0.04 -0.09 0.03 0.02 0.08 0.07 -0.06 -0.11 -0.01 0.17 -0.12 -0.08 -0.07 0.07 -0.04 -0.08 -0.04 0.07 -0.04 -0.12 0.09 -0.10 -0.03 0.14 -0.08 -0.19 0.00 0.01 -0.14 -0.09 0.09 -0.27 -0.13 0.00 -0.25 0.10 0.15 0.13 0.03 0.43 -0.24 0.05 -0.03 0.11 0.13 -0.04 -0.14 -0.02 0.04 0.25 0.00 0.02 0.07 0.11 -0.04 -0.10 -0.17 0.03 -0.07 0.06 -0.01 0.04 0.00 0.05 0.09 0.03 0.00 0.00 0.06 -0.01 0.00 0.09 -0.04 -0.10 -0.02 0.01 0.06 -0.01 0.01 0.01 -0.29 0.01 -0.21 0.00 0.08 0.04 0.00 0.08 0.12 0.12 -0.06 -0.17 0.00 0.03 0.05 0.00 0.00 -0.02 -0.05 0.02 0.00 -0.17 0.05 -0.01 -0.23 0.01 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