Gaussian 09 GINC-KIMIK2079 CBGUSER 000283414 EM64L-G09RevD.01 27-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 160.08979999999997 0 1 AuxInfo=1/0/N:12,10,11,7,8,9,4,6,5,3,2,1/CRV:5.3,6.3,7.2,8.2,9.2,11.1/rA:22OO1NN2N2N2CC3C3CCCHHHHHHHHHH/rB:;;;s3;s4s5;;s3s4s7;s1s2s7;s3;s1;s11;s7;s7;s11;s11;s10;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29489.inp" -scrdir="/scratch/" chk=000283414.chk nprocshared=4 mem=3GB #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 000283414 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 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 (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 1 1 2 3 3 3 4 4 5 7 7 7 7 10 10 10 11 11 11 12 12 12 9 11 9 5 8 10 6 8 6 8 9 13 14 17 18 19 12 15 16 20 21 22 1.362 1.4705 1.21 1.3691 1.4146 1.466 1.3489 1.3723 1.3093 1.4756 1.5138 1.1263 1.1167 1.1153 1.1047 1.108 1.5115 1.1061 1.1039 1.0973 1.1004 1.0993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 5 5 8 6 3 4 8 8 8 9 9 13 3 3 4 1 1 2 3 3 3 17 17 18 1 1 1 12 12 15 11 11 11 20 20 21 1 3 3 3 4 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 8 10 10 8 6 5 9 13 14 13 14 14 4 7 7 2 7 7 17 18 19 18 19 19 12 15 16 15 16 16 20 21 22 21 22 22 118.3487 107.2386 123.2905 129.4605 107.1155 107.7122 111.8137 112.5007 109.0943 111.0243 109.8255 109.0609 105.0689 106.1195 127.3504 126.5096 123.5379 108.4095 128.0015 110.2763 110.7768 110.7082 108.8954 107.9829 108.1184 109.6064 100.2912 108.4191 113.4829 113.0522 111.1288 111.4987 111.5951 111.6505 107.3466 107.4948 107.0017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 9 9 9 8 10 5 5 10 10 5 5 5 8 8 8 8 6 6 3 9 9 13 13 14 14 8 8 13 13 14 14 1 1 1 15 15 15 16 16 16 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 5 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 9 9 11 11 11 5 5 8 8 8 8 10 10 10 10 10 10 6 8 8 6 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 2 7 12 15 16 6 6 4 7 4 7 17 18 19 17 18 19 5 3 7 4 3 4 3 4 3 4 1 2 1 2 1 2 20 21 22 20 21 22 20 21 22 3.6712 -178.7426 76.7078 -163.6492 -47.1228 -0.2483 -179.172 0.1986 178.6261 179.0334 -2.5391 133.5566 -105.8186 14.116 -45.112 75.5128 -164.5526 -0.0802 -0.0768 -178.5216 0.2084 64.6981 -117.1815 -173.1701 4.9503 -57.8428 120.2776 127.4463 -55.107 5.7292 -176.8242 -108.9135 68.5331 169.7859 -70.1778 49.5227 58.5918 178.6281 -61.6714 -69.1428 50.8934 170.5939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 111 132 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 22 22 22 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= 4278 NPrTT= 22018 LenC2= 4007 LenP2D= 13906. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 4.27D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00035 0.00090 0.00469 0.00741 0.00793 0.01369 0.01623 0.02239 0.04160 0.04546 0.05172 0.05444 0.05588 0.05677 0.05855 0.06436 0.06642 0.07427 0.07821 0.09964 0.11639 0.13513 0.13792 0.15488 0.15834 0.16017 0.16052 0.16156 0.16484 0.18983 0.22557 0.23741 0.24321 0.25070 0.25579 0.27832 0.28941 0.31083 0.31325 0.31857 0.32134 0.32397 0.32884 0.32959 0.33198 0.33292 0.33430 0.33766 0.33981 0.35144 0.35931 0.36474 0.37803 0.41688 0.45168 0.47352 0.49699 0.54070 0.56354 1.05833 RFO step: Lambda=-1.53742828D-08. 1 2 0.00057492 0.00000019 0.00000010 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 2.61817 2.84011 2.36726 2.66483 2.59670 2.77087 2.66314 2.57448 2.54754 2.82849 2.89407 2.08122 2.09443 2.08064 2.08627 2.07766 2.89097 2.08093 2.08638 2.08938 2.08379 2.08489 2.03892 1.89790 2.09276 2.29235 1.85395 1.84517 1.92915 1.99114 1.88599 1.94183 1.90257 1.87682 1.86098 1.89860 2.22393 2.16038 2.17004 1.91161 2.20112 1.91459 1.92941 1.87465 1.91509 1.92472 1.90506 1.92748 1.80221 1.89159 1.96112 1.94790 1.92719 1.91097 1.93691 1.93703 1.88698 1.88838 1.90224 0.02404 3.13625 1.49706 -2.68598 -0.64168 -0.00345 -3.12733 0.00389 3.12072 3.12504 -0.04132 2.05081 -2.11817 -0.04134 -1.06845 1.04576 3.12258 0.00055 -0.00273 -3.12066 0.00176 1.16398 -2.00582 -3.00037 0.11301 -0.96305 2.15033 2.77273 -0.39890 0.66310 -2.50852 -1.34801 1.76355 3.06026 -1.14124 0.97676 1.05824 3.13993 -1.02525 -1.11752 0.96417 3.08217 0.00003 -0.00001 -0.00006 -0.00003 0.00001 0.00001 0.00005 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00017 -0.00008 -0.00008 -0.00007 0.00004 -0.00002 0.00010 -0.00005 0.00002 -0.00002 -0.00005 0.00002 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00004 0.00002 0.00003 -0.00005 -0.00001 0.00002 -0.00003 0.00002 0.00002 0.00004 -0.00004 0.00001 -0.00005 0.00000 -0.00009 0.00008 -0.00004 -0.00009 0.00013 0.00001 0.00000 0.00004 0.00003 -0.00007 -0.00002 0.00008 0.00001 0.00003 -0.00004 -0.00003 -0.00003 0.00002 0.00000 -0.00004 0.00004 -0.00003 0.00001 0.00007 0.00014 -0.00013 -0.00013 -0.00016 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00016 -0.00012 -0.00011 -0.00016 -0.00012 -0.00011 -0.00003 0.00002 0.00001 0.00003 -0.00046 -0.00045 -0.00048 -0.00048 -0.00051 -0.00051 0.00113 0.00120 0.00112 0.00119 0.00120 0.00127 -0.00046 -0.00040 -0.00041 -0.00050 -0.00043 -0.00044 -0.00040 -0.00033 -0.00034 -0.00001 0.00000 -0.00001 -0.00004 0.00003 0.00002 0.00007 -0.00002 -0.00002 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00005 -0.00003 0.00001 0.00001 -0.00003 0.00004 -0.00001 -0.00003 -0.00001 -0.00003 0.00001 0.00004 0.00002 0.00003 -0.00005 0.00001 0.00001 0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00003 -0.00002 0.00000 -0.00006 0.00006 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00006 -0.00007 -0.00017 -0.00015 -0.00012 0.00003 0.00003 -0.00002 -0.00002 -0.00002 -0.00002 0.00042 0.00046 0.00046 0.00042 0.00046 0.00046 0.00002 0.00000 0.00000 -0.00003 0.00022 0.00022 0.00021 0.00021 0.00021 0.00021 -0.00022 -0.00022 -0.00019 -0.00020 -0.00024 -0.00025 -0.00006 -0.00006 -0.00006 -0.00010 -0.00010 -0.00010 -0.00009 -0.00010 -0.00009 0.00017 -0.00008 -0.00009 -0.00011 0.00007 0.00000 0.00017 -0.00007 0.00000 0.00001 -0.00004 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00005 -0.00004 -0.00004 0.00005 -0.00004 0.00000 0.00001 0.00001 -0.00003 0.00005 -0.00003 0.00004 -0.00013 0.00010 -0.00003 -0.00007 0.00010 0.00000 0.00002 0.00003 0.00006 -0.00009 -0.00002 0.00002 0.00007 0.00004 -0.00003 -0.00004 -0.00003 0.00000 0.00001 -0.00003 0.00005 -0.00003 0.00000 0.00001 0.00007 -0.00029 -0.00029 -0.00028 0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00026 0.00034 0.00035 0.00026 0.00034 0.00035 -0.00001 0.00001 0.00002 0.00000 -0.00024 -0.00023 -0.00027 -0.00027 -0.00030 -0.00030 0.00091 0.00097 0.00092 0.00099 0.00096 0.00102 -0.00052 -0.00046 -0.00047 -0.00059 -0.00053 -0.00054 -0.00049 -0.00043 -0.00044 2.61834 2.84003 2.36717 2.66472 2.59676 2.77087 2.66331 2.57441 2.54754 2.82850 2.89403 2.08123 2.09442 2.08065 2.08626 2.07766 2.89097 2.08094 2.08638 2.08937 2.08378 2.08490 2.03894 1.89789 2.09281 2.29231 1.85390 1.84522 1.92911 1.99113 1.88600 1.94184 1.90254 1.87687 1.86094 1.89864 2.22379 2.16048 2.17001 1.91154 2.20122 1.91458 1.92942 1.87468 1.91515 1.92464 1.90504 1.92749 1.80228 1.89163 1.96109 1.94786 1.92715 1.91097 1.93693 1.93700 1.88702 1.88836 1.90224 0.02405 3.13632 1.49677 -2.68627 -0.64195 -0.00344 -3.12732 0.00388 3.12071 3.12502 -0.04133 2.05107 -2.11783 -0.04100 -1.06819 1.04610 3.12293 0.00055 -0.00272 -3.12064 0.00176 1.16375 -2.00606 -3.00065 0.11274 -0.96336 2.15003 2.77364 -0.39792 0.66403 -2.50754 -1.34705 1.76457 3.05974 -1.14170 0.97629 1.05765 3.13940 -1.02579 -1.11801 0.96374 3.08173 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000010 0.002522 0.000575 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.767601e-08 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 1 1 2 3 3 3 4 4 5 7 7 7 7 10 10 10 11 11 11 12 12 12 9 11 9 5 8 10 6 8 6 8 9 13 14 17 18 19 12 15 16 20 21 22 1.3855 1.5029 1.2527 1.4102 1.3741 1.4663 1.4093 1.3624 1.3481 1.4968 1.5315 1.1013 1.1083 1.101 1.104 1.0994 1.5298 1.1012 1.1041 1.1057 1.1027 1.1033 -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|-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 9 5 5 8 6 3 4 8 8 8 9 9 13 3 3 4 1 1 2 3 3 3 17 17 18 1 1 1 12 12 15 11 11 11 20 20 21 1 3 3 3 4 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 8 10 10 8 6 5 9 13 14 13 14 14 4 7 7 2 7 7 17 18 19 18 19 19 12 15 16 15 16 16 20 21 22 21 22 22 116.8217 108.7419 119.9062 131.342 106.2232 105.7204 110.5323 114.0838 108.0592 111.2588 109.0092 107.5341 106.6262 108.7816 127.4216 123.7808 124.334 109.5271 126.115 109.6977 110.5468 107.4094 109.7268 110.2786 109.1519 110.4362 103.2591 108.3801 112.364 111.6065 110.4197 109.4907 110.9771 110.9834 108.1158 108.1963 108.9902 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 9 9 9 8 10 5 5 10 10 5 5 5 8 8 8 8 6 6 3 9 9 13 13 14 14 8 8 13 13 14 14 1 1 1 15 15 15 16 16 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 5 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 9 9 11 11 11 5 5 8 8 8 8 10 10 10 10 10 10 6 8 8 6 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 2 7 12 15 16 6 6 4 7 4 7 17 18 19 17 18 19 5 3 7 4 3 4 3 4 3 4 1 2 1 2 1 2 20 21 22 20 21 22 20 21 1.3776 179.694 85.7752 -153.8955 -36.7654 -0.1976 -179.1831 0.2231 178.804 179.0517 -2.3673 117.5027 -121.3622 -2.3688 -61.2177 59.9174 178.9108 0.0317 -0.1564 -178.8005 0.101 66.6913 -114.9251 -171.9088 6.4748 -55.1789 123.2046 158.8658 -22.8551 37.9931 -143.7278 -77.2351 101.0439 175.3397 -65.3884 55.9643 60.633 179.9048 -58.7425 -64.0292 55.2427 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 160.08979999999997 AuxInfo=1/0/N:12,10,11,7,8,9,4,6,5,3,2,1/CRV:5.3,6.3,7.2,8.2,9.2,11.1/rA:22OO1NN2N2N2CC3C3CCCHHHHHHHHHH/rB:;;;s3;s4s5;;s3s4s7;s1s2s7;s3;s1;s11;s7;s7;s11;s11;s10;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.267208 0.000000 4.435124 3.257084 0.000000 4.260381 4.240527 2.227655 0.000000 5.486826 4.477593 1.369112 2.201417 0.000000 5.373874 4.910453 2.163189 1.348896 1.309277 0.000000 2.334359 2.451788 2.590608 2.543633 3.677884 3.623949 0.000000 3.458957 3.041798 1.414635 1.372322 2.241339 2.189144 1.475562 0.000000 1.362043 1.209971 3.219119 3.581475 4.394247 4.524875 1.513846 2.485703 0.000000 4.809788 3.029423 1.466026 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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 H 1S 2S 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 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 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 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 H 1S|2S|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 1.13237 0.85929 0.95314 0.87402 0.99226 1.23766 1.20858 0.13462 0.45341 0.39378 1.13243 0.85924 0.97056 0.83588 1.30394 1.03629 1.07951 0.44175 0.36116 0.20719 1.15936 0.83083 0.84887 0.69997 1.00111 1.00240 1.03217 0.20934 0.16838 0.23269 1.16006 0.82991 0.91803 0.78708 0.88026 0.93749 1.02746 0.13099 0.15966 0.28782 1.16026 0.82974 0.93831 0.81069 0.97173 0.81161 1.00220 0.22188 0.07583 0.21442 1.16020 0.82979 0.93805 0.80012 0.91772 1.04660 0.84267 0.18415 0.25262 0.12031 1.17414 0.81421 0.72209 0.69523 0.87666 0.93282 0.91906 0.09837 0.17415 0.15995 1.17440 0.81411 0.77782 0.27923 0.86596 0.87273 0.81230 0.02642 0.07072 0.08421 1.17456 0.81399 0.80982 0.20178 0.85678 0.74479 0.87655 0.02263 0.13909 0.05999 1.17420 0.81445 0.73256 0.72731 1.00428 0.82896 0.87059 0.21021 0.11989 0.15778 1.17443 0.81419 0.75396 0.59626 0.73473 0.95348 0.89806 0.09210 0.11828 0.13054 1.17418 0.81440 0.72758 0.67194 0.93861 0.88323 0.91685 0.22829 0.13573 0.18878 0.49045 0.21856 0.49792 0.24828 0.51387 0.25913 0.51149 0.25850 0.49350 0.20278 0.50884 0.25245 0.50281 0.23299 0.50944 0.26190 0.50918 0.23684 0.50867 0.25212 4.5336 4.9552 0.9730 6.7863 -67.5239 -74.1938 -72.6914 -11.3862 -3.3137 -6.2461 3.9458 -2.7241 -1.2217 -11.3862 -3.3137 -6.2461 27.8340 -12.6362 67.4287 -10.1777 17.8385 27.7210 -22.0894 1.2529 25.3648 0.7194 -2151.9354 -507.6652 -449.0571 -184.6089 -6.0810 -174.0550 -66.5979 -27.8630 -61.3387 -490.0632 -467.6813 -168.8100 -23.7633 -22.7913 -66.9795 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.08979999999997 AuxInfo=1/0/N:12,10,11,7,8,9,4,6,5,3,2,1/CRV:5.3,6.3,7.2,8.2,9.2,11.1/rA:22OO1NN2N2N2CC3C3CCCHHHHHHHHHH/rB:;;;s3;s4s5;;s3s4s7;s1s2s7;s3;s1;s11;s7;s7;s11;s11;s10;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.333795 0.000000 4.592748 3.201183 0.000000 4.585500 4.003256 2.224778 0.000000 5.799207 4.358778 1.410167 2.266299 0.000000 5.766223 4.716219 2.199113 1.409272 1.348101 0.000000 2.383991 2.485198 2.574521 2.522681 3.722939 3.666633 0.000000 3.699851 2.939519 1.374112 1.362354 2.263176 2.216943 1.496771 0.000000 1.385477 1.252700 3.268121 3.586278 4.489241 4.603453 1.531476 2.540977 0.000000 4.854267 3.185050 1.466279 3.667490 2.490056 3.588927 3.253748 2.588429 3.546227 0.000000 1.502923 2.787244 5.693499 5.858134 6.891625 6.947808 3.793067 4.970657 2.461183 5.747662 0.000000 2.490943 3.363850 6.258268 6.090184 7.261851 7.149754 4.519520 5.469180 3.226478 6.518074 1.529838 0.000000 2.486817 3.273639 3.419926 2.599987 4.346928 3.954121 1.101332 2.115488 2.158033 4.295814 3.956478 4.508104 0.000000 2.762967 3.054532 2.905741 3.268810 4.151412 4.279645 1.108324 2.161408 2.143956 3.248741 4.150853 5.157095 1.771955 0.000000 2.056825 3.770908 6.517090 6.629291 7.764052 7.794296 4.409162 5.735484 3.274910 6.533218 1.101179 2.198855 4.447434 4.575580 0.000000 2.127011 2.469879 5.552550 6.118524 6.791046 7.053878 4.048073 5.086252 2.585062 5.346523 1.104066 2.191639 4.480606 4.312321 1.811052 0.000000 4.382746 2.420012 2.109630 4.100177 3.192661 4.182444 3.307544 2.940138 3.098209 1.101027 5.038459 5.776018 4.384524 3.431430 5.879907 4.506824 0.000000 4.872104 3.611768 2.122521 4.122433 3.227338 4.217313 3.277531 2.947766 3.722919 1.104004 5.838090 6.818559 4.308105 2.896647 6.472815 5.452495 1.803236 0.000000 5.925092 4.106593 2.079286 4.256471 2.504755 3.808894 4.290300 3.410979 4.595064 1.099448 6.758984 7.460567 5.292900 4.296639 7.575066 6.293537 1.805588 1.795562 0.000000 3.445179 4.174433 7.215894 7.159733 8.225414 8.172053 5.567404 6.511007 4.202944 7.355145 2.166011 1.105653 5.596471 6.144163 2.540521 2.552918 6.523879 7.656733 8.261804 0.000000 2.799124 2.901971 5.707291 5.568638 6.588844 6.492788 4.348110 5.023868 3.050784 6.020912 2.182697 1.102693 4.446249 5.135635 3.112320 2.518523 5.255318 6.485148 6.880599 1.787901 0.000000 2.724244 4.040229 6.610523 6.074829 7.543811 7.240500 4.649037 5.637011 3.622831 7.066222 2.183219 1.103278 4.370909 5.330310 2.550183 3.108316 6.445979 7.338718 8.039328 1.789284 1.795806 0.000000 2.1137181 0.4611018 0.4260075 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= 139 139 139 139 139 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 4278 NPrTT= 22018 LenC2= 3964 LenP2D= 13728. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 4.20D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 139 139 139 139 139 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -603.053106320664 -603.019229906977 0.033876413687 -603.195073060295 -0.175843153318 -603.208063725353 -0.012990665058 -603.270852160001 -0.062788434647 -603.273497013567 -0.002644853566 -603.273890262639 -0.000393249073 -603.273999560506 -0.000109297867 -603.274006063290 -0.000006502783 -603.274059278813 -0.000053215523 -603.274059168510 0.000000110303 -603.274059437534 -0.000000269023 -603.274059472476 -0.000000034943 -603.274059483550 -0.000000011073 -603.274059485406 -0.000000001857 -603.274059485466 -0.000000000060 -603.274059485487 -0.000000000021 -603.274059485478 0.000000000008 -603.274059485 18 6.012012939298e+02 -2.832010135087e+03 9.161664275070e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 402653184 MDV= 353860726 LenX= 353860726 LenY= 353840685 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.78363840e+00 1.94952197e+00 3.82793913e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.002297100 -0.005503517 -0.017843577 -0.006716324 0.019969874 0.063494000 0.032708175 0.009724433 -0.020507370 0.036538720 0.020294117 -0.021121982 -0.030511814 0.009051952 0.039134923 -0.022390048 -0.036023269 -0.006938329 0.000477685 0.005159362 -0.024244287 -0.026014186 -0.007613927 0.015350177 0.005272818 -0.011232053 -0.053850071 0.002047966 0.005820564 0.011367917 0.008738072 0.004548895 -0.007285987 -0.000533872 -0.008575161 0.009188519 -0.005100724 0.003055811 0.015251699 0.001268490 -0.003363828 0.004431415 0.003454655 0.000577712 0.007214571 0.002504256 -0.000402092 0.001431881 -0.008493404 -0.002979766 -0.005387274 -0.000495916 -0.000671655 -0.001109728 0.000055803 -0.003581385 -0.007041125 0.005159679 0.001051279 0.001307631 -0.001109462 0.002129304 0.001334512 0.000842328 -0.001436649 -0.004177512 0.063494000 0.016840744 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -603.288658897781 -603.288675998166 -0.000017100385 -603.288674961907 0.000001036259 -603.288676258874 -0.000001296967 -603.288676282686 -0.000000023813 -603.288676297015 -0.000000014329 -603.288676297790 -0.000000000774 -603.288676297920 -0.000000000130 -603.288676297926 -0.000000000006 -603.288676297927 -0.000000000002 -603.288676298 10 6.007014766122e+02 -2.805575108545e+03 9.033503575334e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 402653184 MDV= 353860726 LenX= 353860726 LenY= 353840685 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= 9870 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 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 -18.829198 -18.786853 -14.104664 -14.070854 -14.055586 -14.031337 -10.058306 -9.996137 -9.975036 -9.957275 -9.955500 -9.907547 -1.043966 -1.032511 -0.955921 -0.875015 -0.826766 -0.740572 -0.707079 -0.687653 -0.613463 -0.601942 -0.559145 -0.518912 -0.485638 -0.479516 -0.451035 -0.448182 -0.441880 -0.418262 -0.408716 -0.395058 -0.390381 -0.384147 -0.367616 -0.353173 -0.341216 -0.314626 -0.310583 -0.281014 -0.274459 -0.269409 -0.253411 -0.249349 -0.234487 -0.073003 -0.064960 -0.035066 0.029650 0.056613 0.069119 0.078778 0.086698 0.091523 0.104236 0.115821 0.131231 0.137994 0.139584 0.146580 0.156973 0.164805 0.171381 0.177800 0.183648 0.196010 0.207970 0.213537 0.225494 0.229579 0.242263 0.245454 0.268549 0.275222 0.283103 0.288130 0.313893 0.332887 0.339783 0.349186 0.383168 0.387778 0.407828 0.417083 0.423343 0.443607 0.451268 0.467490 0.475532 0.508837 0.525714 0.538393 0.544089 0.555449 0.580566 0.592364 0.630516 0.648537 0.673498 0.724220 0.739564 0.784201 0.793089 0.832413 0.845621 0.851851 0.877142 0.897906 0.910053 0.928862 0.962141 0.982252 1.024335 1.059415 1.066492 1.075207 1.098210 1.100467 1.135547 1.141901 1.169027 1.231897 1.336658 1.353437 1.365278 1.415183 1.653855 1.695773 22.323980 22.464808 22.483064 22.514776 22.597422 22.606492 31.303722 31.428291 31.469928 31.494033 41.481089 41.520655 29.115707 29.116949 22.044214 22.047545 22.047453 22.046280 15.957752 15.954066 15.959723 15.954755 15.956956 15.956805 1.902877 2.485130 2.814119 2.141421 2.097142 1.634695 1.619493 1.681815 1.695583 1.853470 1.765194 1.728029 1.447046 1.326788 1.427219 1.612709 1.418925 1.532998 1.570963 1.444391 1.200357 1.280014 1.366082 1.482020 1.472092 1.758646 1.902341 2.242862 1.839758 1.807813 2.297677 2.195068 2.147795 2.235242 2.282415 2.163945 2.203963 1.789202 1.648251 1.717043 1.232143 1.245960 1.530952 1.459489 1.537030 1.467914 1.299351 1.190391 1.275326 1.157520 1.790171 1.667254 1.367446 1.958981 1.456359 2.110419 1.515919 2.185638 1.473484 1.220462 1.521011 2.183641 1.413022 1.905938 2.049959 2.342814 1.866230 1.924094 1.638196 2.375846 2.281776 1.982415 2.376137 2.273653 3.049691 2.234280 2.557539 2.252062 2.117420 2.196899 2.069074 2.272000 2.090467 1.923586 2.254204 2.132551 2.131113 2.621627 2.396885 2.651865 2.577483 2.741930 2.772862 2.605517 2.800837 2.504136 2.707171 2.846617 2.755536 2.887407 3.001969 2.564054 2.668697 2.584314 2.835187 2.685279 2.687016 2.857582 3.130172 2.932229 3.805535 3.450819 3.623521 3.931515 5.035758 5.312069 57.408427 57.405258 57.402343 57.394957 57.381144 57.386200 80.112775 80.067341 80.060637 80.051723 105.849516 105.841384 6.007014766122D+02 PT1945.700S 2018-03-27T10:32:04.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O N N N N C C C C C C H H H H H H H H H H -0.239113 -0.227961 -0.185113 -0.118746 -0.036683 -0.092212 -0.566696 0.222096 0.300016 -0.640224 -0.266030 -0.679598 0.290988 0.253802 0.226994 0.230010 0.303716 0.238711 0.264195 0.228658 0.253976 0.239214 0.00000 -14.03134 -10.05831 -9.99614 -9.97504 -9.95727 -9.95550 -9.90755 -1.04397 -1.03251 -0.95592 -0.87502 -0.82677 -0.74057 -0.70708 -0.68765 -0.61346 -0.60194 -0.55914 -0.51891 -0.48564 -0.47952 -0.45103 -0.44818 -0.44188 -0.41826 -0.40872 -0.39506 -0.39038 -0.38415 -0.36762 -0.35317 -0.34122 -0.31463 -0.31058 -0.28101 -0.27446 -0.26941 -0.25341 -0.24935 -0.23449 -0.07300 -0.06496 -0.03507 0.02965 0.05661 0.06912 0.07878 0.08670 0.09152 0.10424 0.11582 0.13123 0.13799 0.13958 0.14658 0.15697 0.16480 0.17138 0.17780 0.18365 0.19601 0.20797 0.21354 0.22549 0.22958 0.24226 0.24545 0.26855 0.27522 0.28310 0.28813 0.31389 0.33289 0.33978 0.34919 0.38317 0.38778 0.40783 0.41708 0.42334 0.44361 0.45127 0.46749 0.47553 0.50884 0.52571 0.53839 0.54409 0.55545 0.58057 0.59236 0.63052 0.64854 0.67350 0.72422 0.73956 0.78420 0.79309 0.83241 0.84562 0.85185 0.87714 0.89791 0.91005 0.92886 0.96214 0.98225 1.02433 1.05942 1.06649 1.07521 1.09821 1.10047 1.13555 1.14190 1.16903 1.23190 1.33666 1.35344 1.36528 1.41518 1.65386 1.69577 22.32398 22.46481 22.48306 22.51478 22.59742 22.60649 31.30372 31.42829 31.46993 31.49403 41.48109 41.52065 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 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 -18.82920 -18.78685 -14.10466 -14.07085 -14.05559 -14.03134 -10.05831 -9.99614 -9.97504 -9.95727 -9.95550 -9.90755 -1.04397 -1.03251 -0.95592 -0.87502 -0.82677 -0.74057 -0.70708 -0.68765 -0.61346 -0.60194 -0.55914 -0.51891 -0.48564 -0.47952 -0.45103 -0.44818 -0.44188 -0.41826 -0.40872 -0.39506 -0.39038 -0.38415 -0.36762 -0.35317 -0.34122 -0.31463 -0.31058 -0.28101 -0.27446 -0.26941 -0.25341 -0.24935 -0.23449 -0.07300 -0.06496 -0.03507 0.02965 0.05661 0.06912 0.07878 0.08670 0.09152 0.10424 0.11582 0.13123 0.13799 0.13958 0.14658 0.15697 0.16480 0.17138 0.17780 0.18365 0.19601 0.20797 0.21354 0.22549 0.22958 0.24226 0.24545 0.26855 0.27522 0.28310 0.28813 0.31389 0.33289 0.33978 0.34919 0.38317 0.38778 0.40783 0.41708 0.42334 0.44361 0.45127 0.46749 0.47553 0.50884 0.52571 0.53839 0.54409 0.55545 0.58057 0.59236 0.63052 0.64854 0.67350 0.72422 0.73956 0.78420 0.79309 0.83241 0.84562 0.85185 0.87714 0.89791 0.91005 0.92886 0.96214 0.98225 1.02433 1.05942 1.06649 1.07521 1.09821 1.10047 1.13555 1.14190 1.16903 1.23190 1.33666 1.35344 1.36528 1.41518 1.65386 1.69577 22.32398 22.46481 22.48306 22.51478 22.59742 22.60649 31.30372 31.42829 31.46993 31.49403 41.48109 41.52065 0.58054 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00936 -0.09189 0.08726 -0.00084 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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 H 1S 2S 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 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 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 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 H 1S|2S|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 1.13242 0.85926 0.95321 0.89564 0.97870 1.24408 1.18931 0.14715 0.46696 0.38766 1.13253 0.85916 0.97466 0.86015 1.30282 1.02114 1.05455 0.45118 0.38346 0.21138 1.15936 0.83082 0.84942 0.69924 0.97948 1.00875 1.04813 0.16336 0.18923 0.25441 1.16015 0.82985 0.92163 0.81014 0.85692 0.97601 0.97859 0.10382 0.20799 0.29196 1.16043 0.82960 0.94856 0.84086 0.93889 0.81739 0.96874 0.20823 0.08895 0.24104 1.16039 0.82965 0.94757 0.84397 0.91614 0.99221 0.82698 0.18799 0.23128 0.16177 1.17416 0.81419 0.72449 0.68566 0.85413 0.94988 0.91797 0.09049 0.19702 0.16296 1.17436 0.81415 0.77739 0.26294 0.88208 0.85910 0.82469 -0.01781 0.07162 0.08818 1.17466 0.81403 0.80971 0.22643 0.83633 0.71918 0.87302 0.02732 0.16998 0.05556 1.17421 0.81445 0.73727 0.71351 1.00106 0.80457 0.90001 0.21286 0.09951 0.16182 1.17446 0.81419 0.75244 0.61001 0.74728 0.93492 0.88714 0.08661 0.11292 0.14577 1.17422 0.81441 0.72788 0.67631 0.92443 0.86482 0.93197 0.20698 0.11990 0.21569 0.49985 0.20192 0.50135 0.23663 0.51542 0.25441 0.51047 0.25406 0.50330 0.20668 0.50920 0.26062 0.50611 0.22657 0.50629 0.27156 0.50804 0.23996 0.50802 0.25872 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 O O N N N N C C C C C C H H H H H H H H H H -0.254386 -0.251006 -0.182200 -0.137060 -0.042678 -0.097952 -0.570948 0.263298 0.293760 -0.619270 -0.265757 -0.656612 0.298226 0.262018 0.230162 0.235472 0.290022 0.230177 0.267325 0.222146 0.252003 0.233261 0.00000 2.02537546e+00 2.12758920e+00 1.42843297e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.1480 5.4078 0.3631 7.4751 -69.3522 -71.6210 -73.1482 -10.8176 -2.5765 -3.3532 2.0216 -0.2472 -1.7744 -10.8176 -2.5765 -3.3532 67.6233 -3.1863 49.9629 -3.8857 26.1625 28.2201 -16.9052 -0.0193 24.7485 4.4360 -2542.4860 -457.1402 -373.9565 -152.7355 2.7063 -139.9648 -68.5536 -25.0004 -60.5619 -536.4011 -521.8686 -141.7590 -19.2958 -24.9362 -56.3233 0 -603.2886763 5.016E-9 1.993E-5 1.5030164,-0.1837963,-1.3192201,-8.0426089,-1.9155425,-2.4930004 C01 [X(C6H10N4O2)] 2.0253755 2.1275892 0.1428433 @ 0.000036316 -0.000005059 -0.000004426 0.000009152 0.000003154 -0.000057727 -0.000031715 -0.000010169 0.000017729 0.000050432 0.000014459 -0.000008856 0.000033006 0.000031191 0.000000005 -0.000051081 -0.000012468 0.000039500 0.000017501 0.000011427 0.000006020 -0.000011586 -0.000038486 -0.000013301 -0.000050469 -0.000004877 0.000062784 0.000004654 0.000017739 -0.000010521 -0.000012547 -0.000002840 -0.000018416 -0.000000623 0.000001665 0.000008249 -0.000002325 -0.000013959 -0.000000456 -0.000003899 -0.000009304 -0.000005552 0.000006115 -0.000004615 -0.000006166 0.000002174 0.000000325 -0.000007665 0.000004075 0.000007439 0.000001866 -0.000000708 0.000001506 -0.000008640 0.000004798 0.000012614 0.000002594 -0.000000228 0.000001135 -0.000006052 0.000000844 0.000004793 0.000004408 -0.000003886 -0.000005670 0.000004622 160.08979999999997 AuxInfo=1/0/N:12,10,11,7,8,9,4,6,5,3,2,1/CRV:5.3,6.3,7.2,8.2,9.2,11.1/rA:22OO1NN2N2N2CC3C3CCCHHHHHHHHHH/rB:;;;s3;s4s5;;s3s4s7;s1s2s7;s3;s1;s11;s7;s7;s11;s11;s10;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000283414 EM64L-G09RevD.01 27-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C6H10N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 160.08979999999997 0 1 AuxInfo=1/0/N:12,10,11,7,8,9,4,6,5,3,2,1/CRV:5.3,6.3,7.2,8.2,9.2,11.1/rA:22OO1NN2N2N2CC3C3CCCHHHHHHHHHH/rB:;;;s3;s4s5;;s3s4s7;s1s2s7;s3;s1;s11;s7;s7;s11;s11;s10;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30409.inp" -scrdir="/scratch/" chk=000283414-Freq.chk nprocshared=4 mem=3GB #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 000283414 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 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 (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| 0.000095 0.000031 0.101445 0.036600 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.041478e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 698.2346227583 140 328 140 45 45 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 22 22 22 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 0 160.08979999999997 AuxInfo=1/0/N:12,10,11,7,8,9,4,6,5,3,2,1/CRV:5.3,6.3,7.2,8.2,9.2,11.1/rA:22OO1NN2N2N2CC3C3CCCHHHHHHHHHH/rB:;;;s3;s4s5;;s3s4s7;s1s2s7;s3;s1;s11;s7;s7;s11;s11;s10;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.333795 0.000000 4.592747 3.201182 0.000000 4.585500 4.003256 2.224779 0.000000 5.799206 4.358778 1.410168 2.266299 0.000000 5.766223 4.716219 2.199113 1.409272 1.348101 0.000000 2.383990 2.485198 2.574521 2.522681 3.722940 3.666633 0.000000 3.699851 2.939519 1.374112 1.362354 2.263176 2.216943 1.496772 0.000000 1.385476 1.252699 3.268121 3.586278 4.489241 4.603454 1.531476 2.540978 0.000000 4.854267 3.185051 1.466279 3.667490 2.490056 3.588927 3.253749 2.588429 3.546227 0.000000 1.502923 2.787244 5.693498 5.858133 6.891625 6.947808 3.793066 4.970657 2.461182 5.747662 0.000000 2.490943 3.363850 6.258268 6.090184 7.261851 7.149754 4.519520 5.469181 3.226477 6.518074 1.529838 0.000000 2.486817 3.273638 3.419925 2.599987 4.346927 3.954120 1.101331 2.115488 2.158033 4.295814 3.956477 4.508105 0.000000 2.762966 3.054531 2.905740 3.268810 4.151412 4.279646 1.108324 2.161408 2.143955 3.248741 4.150852 5.157094 1.771955 0.000000 2.056825 3.770908 6.517089 6.629291 7.764052 7.794296 4.409161 5.735484 3.274910 6.533218 1.101179 2.198855 4.447434 4.575579 0.000000 2.127011 2.469879 5.552549 6.118523 6.791046 7.053877 4.048072 5.086252 2.585061 5.346523 1.104066 2.191638 4.480606 4.312320 1.811052 0.000000 4.382745 2.420011 2.109630 4.100178 3.192661 4.182444 3.307545 2.940138 3.098209 1.101028 5.038458 5.776018 4.384523 3.431429 5.879907 4.506823 0.000000 4.872104 3.611768 2.122520 4.122433 3.227338 4.217313 3.277532 2.947766 3.722920 1.104004 5.838090 6.818559 4.308104 2.896647 6.472815 5.452495 1.803236 0.000000 5.925092 4.106592 2.079286 4.256472 2.504755 3.808895 4.290300 3.410979 4.595064 1.099448 6.758983 7.460567 5.292899 4.296639 7.575066 6.293537 1.805588 1.795561 0.000000 3.445179 4.174434 7.215894 7.159733 8.225414 8.172053 5.567403 6.511008 4.202943 7.355146 2.166011 1.105652 5.596471 6.144163 2.540522 2.552918 6.523879 7.656734 8.261804 0.000000 2.799124 2.901970 5.707290 5.568637 6.588844 6.492788 4.348109 5.023868 3.050783 6.020912 2.182696 1.102693 4.446249 5.135634 3.112320 2.518522 5.255318 6.485148 6.880599 1.787902 0.000000 2.724244 4.040228 6.610522 6.074829 7.543810 7.240500 4.649037 5.637012 3.622830 7.066221 2.183219 1.103278 4.370909 5.330309 2.550183 3.108316 6.445979 7.338718 8.039327 1.789284 1.795806 0.000000 C6H10N4O2 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 0 160.08979999999997 AuxInfo=1/0/N:12,10,11,7,8,9,4,6,5,3,2,1/CRV:5.3,6.3,7.2,8.2,9.2,11.1/rA:22OO1NN2N2N2CC3C3CCCHHHHHHHHHH/rB:;;;s3;s4s5;;s3s4s7;s1s2s7;s3;s1;s11;s7;s7;s11;s11;s10;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.1137182 0.4611018 0.4260075 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= 4278 NPrTT= 22018 LenC2= 3964 LenP2D= 13728. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 4.20D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 139 139 139 139 139 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -603.063090179087 -602.991517279462 0.071572899625 -603.190934967248 -0.199417687786 -603.177410584598 0.013524382650 -603.264770383691 -0.087359799093 -603.287928212460 -0.023157828769 -603.288329877787 -0.000401665326 -603.288686813222 -0.000356935436 -603.288708877962 -0.000022064739 -603.288710816733 -0.000001938771 -603.288681002370 0.000029814363 -603.288681069320 -0.000000066950 -603.288681120133 -0.000000050813 -603.288681158395 -0.000000038262 -603.288681170955 -0.000000012560 -603.288681171316 -0.000000000361 -603.288681171388 -0.000000000072 -603.288681171400 -0.000000000012 -603.288681171404 -0.000000000004 -603.288681171 19 6.007013817125e+02 -2.805574968375e+03 9.033502827326e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194231. IVT= 79306 IEndB= 79306 NGot= 402653184 MDV= 353860494 LenX= 353860494 LenY= 353840453 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= 9870 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652820 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50121553. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.20D-15 1.45D-09 XBig12= 1.38D+02 5.06D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.20D-15 1.45D-09 XBig12= 1.20D+02 2.34D+00. 66 vectors produced by pass 2 Test12= 6.20D-15 1.45D-09 XBig12= 5.17D-01 8.68D-02. 66 vectors produced by pass 3 Test12= 6.20D-15 1.45D-09 XBig12= 1.60D-04 1.19D-03. 44 vectors produced by pass 4 Test12= 6.20D-15 1.45D-09 XBig12= 1.85D-08 1.96D-05. 6 vectors produced by pass 5 Test12= 6.20D-15 1.45D-09 XBig12= 4.84D-12 3.45D-07. 2 vectors produced by pass 6 Test12= 6.20D-15 1.45D-09 XBig12= 7.63D-16 3.44D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 316 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 94.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 119.389 0.042 91.950 -9.233 -2.018 73.192 185.048 3.750 186.367 -35.522 -16.837 136.921 (Enter /mnt/data/applications/G09/g09/l716.exe) PT656.200S 2018-03-27T10:35:23.000+02:00 -18.82921 -18.78686 -14.10467 -14.07085 -14.05559 -14.03133 -10.05832 -9.99613 -9.97503 -9.95727 -9.95550 -9.90755 -1.04397 -1.03252 -0.95593 -0.87502 -0.82676 -0.74057 -0.70708 -0.68765 -0.61346 -0.60194 -0.55914 -0.51891 -0.48564 -0.47952 -0.45103 -0.44818 -0.44188 -0.41826 -0.40872 -0.39506 -0.39038 -0.38415 -0.36762 -0.35317 -0.34122 -0.31463 -0.31058 -0.28102 -0.27446 -0.26941 -0.25342 -0.24935 -0.23449 -0.07300 -0.06496 -0.03506 0.02965 0.05660 0.06911 0.07877 0.08670 0.09153 0.10424 0.11583 0.13123 0.13799 0.13959 0.14658 0.15697 0.16480 0.17138 0.17779 0.18365 0.19601 0.20801 0.21354 0.22547 0.22958 0.24226 0.24544 0.26855 0.27521 0.28310 0.28813 0.31389 0.33288 0.33980 0.34922 0.38318 0.38780 0.40782 0.41709 0.42334 0.44360 0.45125 0.46748 0.47553 0.50882 0.52569 0.53839 0.54408 0.55546 0.58057 0.59236 0.63052 0.64855 0.67348 0.72419 0.73957 0.78420 0.79308 0.83240 0.84563 0.85185 0.87713 0.89788 0.91006 0.92888 0.96215 0.98225 1.02434 1.05941 1.06648 1.07520 1.09821 1.10046 1.13554 1.14190 1.16903 1.23191 1.33667 1.35344 1.36530 1.41517 1.65384 1.69578 22.32397 22.46481 22.48306 22.51478 22.59743 22.60650 31.30372 31.42829 31.46993 31.49403 41.48108 41.52064 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 O O N N N N C C C C C C H H H H H H H H H H -0.254383 -0.250941 -0.182319 -0.137109 -0.042671 -0.097957 -0.570835 0.263478 0.293570 -0.619338 -0.265660 -0.656599 0.298209 0.261987 0.230139 0.235466 0.290043 0.230199 0.267341 0.222138 0.251987 0.233256 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N N N N C C C C C C -0.254383 -0.250941 -0.182319 -0.137109 -0.042671 -0.097957 -0.010639 0.263478 0.293570 0.168245 0.199945 0.050782 0.00000 -2.20385399e+00 1.61502759e+00 1.08790380e+00 1.19389406e+02 4.21382430e-02 9.19502220e+01 -9.23261039e+00 -2.01847295e+00 7.31921423e+01 -18.2548 -6.1395 -4.9261 -0.0009 -0.0008 0.0003 5.5990 46.5082 65.2402 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 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 -2.5476 46.4419 65.1661 84.9536 108.4905 115.0438 197.8767 224.2964 232.9671 270.3867 310.2731 321.7039 390.8680 425.6949 548.9789 638.9339 658.1053 674.5908 700.3989 742.6140 803.2788 835.6092 892.5944 900.4885 923.5190 932.1138 1008.7567 1011.8343 1096.8394 1102.3394 1123.2533 1131.6176 1156.8119 1171.2431 1209.7985 1237.1845 1276.8426 1308.4767 1355.4385 1385.4432 1392.8693 1422.6601 1442.5557 1457.5160 1464.0529 1465.1913 1482.4324 1484.2419 1509.1610 1637.9759 2996.1936 2996.4856 3007.0238 3032.7615 3092.1059 3097.4930 3098.8636 3104.7769 3123.7127 3141.7027 3.7847 3.1884 3.0737 1.3653 3.1938 4.3677 1.9737 1.8174 3.2288 2.3706 6.8288 3.9368 3.0437 3.4402 3.5995 5.8951 5.7556 8.8308 4.9139 4.2580 1.3408 3.9963 4.8504 4.1927 2.5119 5.5453 4.0121 4.7298 2.2135 4.1974 2.6986 1.3391 1.6576 2.2090 2.3592 2.6247 1.1208 1.7625 1.3280 2.5298 1.2301 1.2218 1.4030 1.0943 1.0431 1.0513 1.2303 1.0522 3.1831 8.4694 1.0395 1.0640 1.0355 1.0598 1.0976 1.1031 1.0920 1.0999 1.1065 1.1018 0.0000 0.0041 0.0077 0.0058 0.0221 0.0341 0.0455 0.0539 0.1032 0.1021 0.3873 0.2401 0.2740 0.3673 0.6392 1.4179 1.4687 2.3677 1.4203 1.3835 0.5097 1.6440 2.2769 2.0031 1.2622 2.8386 2.4054 2.8531 1.5690 3.0051 2.0060 1.0104 1.3070 1.7855 2.0344 2.3670 1.0766 1.7779 1.4374 2.8609 1.4061 1.4570 1.7202 1.3696 1.3173 1.3298 1.5930 1.3657 4.2715 13.3881 5.4979 5.6286 5.5169 5.7430 6.1830 6.2355 6.1787 6.2467 6.3610 6.4076 1.5845 2.7580 1.6915 1.1127 6.5021 3.7466 5.9285 1.3714 2.8583 2.4749 1.6557 13.4334 0.5179 5.3211 7.3771 4.2565 5.2624 5.3675 4.7192 10.8128 1.4381 10.7319 3.0549 6.0945 7.6541 23.7901 27.4003 42.1627 40.0277 6.1142 198.4314 1.4089 2.6804 166.5186 2.9907 7.0329 4.7942 69.7085 2.6670 25.3237 23.0836 48.9569 19.7245 13.0459 13.9606 22.8789 9.6956 12.8698 32.1911 148.2064 12.8933 8.0211 23.7667 28.2628 29.5813 1.0813 0.5332 8.4575 28.9227 0.8146 8 8 7 7 7 7 6 6 6 6 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