Gaussian 09 GINC-KIMIK2032 CBGUSER 000266102 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 162.12709999999998 0 1 AuxInfo=1/0/N:13,12,10,9,7,8,11,5,4,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2/rA:20NN2N2C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;s2;;s4;s1s2s4;s5;s1s7;s4;s5;s1s3;s9;s10s12;s7;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28522.inp" -scrdir="/scratch/" chk=000266102.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 000266102 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 4 4 4 5 5 7 7 8 9 9 10 10 11 12 12 13 6 8 11 3 6 11 5 6 9 7 10 8 14 15 12 16 13 17 18 13 19 20 1.4322 1.4104 1.4132 1.3421 1.3674 1.3592 1.4181 1.4436 1.4127 1.4545 1.4149 1.358 1.0919 1.0915 1.3858 1.0938 1.3863 1.0893 1.076 1.4107 1.09 1.0904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 3 2 5 5 6 4 4 7 1 1 2 5 5 8 1 1 7 4 4 12 5 5 13 1 1 3 9 9 13 10 10 12 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 8 11 11 6 11 6 9 9 7 10 10 2 4 4 8 14 14 7 15 15 12 16 16 13 17 17 3 18 18 13 19 19 12 20 20 122.2137 105.1174 132.669 108.9399 110.3756 117.9824 120.477 121.5406 120.0138 118.7482 121.238 107.7216 119.1087 133.1697 122.1302 117.572 120.2977 118.5512 116.8724 124.5764 119.6406 119.0185 121.3409 120.2523 119.4596 120.2881 107.8456 124.98 127.1744 120.2817 120.2265 119.4919 120.6002 120.1411 119.2587 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 8 8 11 11 6 6 11 11 6 6 8 8 6 3 3 2 2 6 6 9 9 5 5 9 9 5 5 6 6 4 4 10 10 4 4 7 7 5 5 14 14 4 4 16 16 5 5 17 17 9 9 19 19 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 6 6 6 6 8 8 8 8 11 11 11 11 3 6 6 11 11 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 8 8 8 8 12 12 12 12 13 13 13 13 13 13 13 13 2 4 2 4 7 15 7 15 3 18 3 18 11 1 4 1 18 7 10 7 10 1 2 1 2 12 16 12 16 8 14 8 14 13 17 13 17 1 15 1 15 13 19 13 19 12 20 12 20 10 20 10 20 -179.9866 -0.0043 0.0144 179.9968 -0.0017 -179.9977 179.9969 0.0009 0.0357 179.9782 -179.9631 -0.0206 0.0853 -0.0603 179.9609 -0.0752 179.984 -0.0059 179.9915 179.9974 -0.0052 0.0079 179.9848 -179.9954 -0.0185 0.0023 -179.9999 -179.9943 0.0035 0.0 -179.992 -179.9973 0.0107 0.0063 -179.9981 -179.9963 -0.0007 0.0038 179.9995 179.9956 -0.0087 -0.0003 179.9929 -179.9981 -0.0049 -0.0045 179.9988 179.9999 0.0033 0.0015 179.9982 -179.9918 0.0049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 120 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 20 20 20 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= 22449 LenC2= 4060 LenP2D= 14664. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 6.18D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01448 0.01559 0.01634 0.01674 0.01683 0.01767 0.01796 0.01949 0.02006 0.02023 0.02040 0.02092 0.02109 0.02134 0.02184 0.02247 0.05800 0.14419 0.15805 0.16000 0.16000 0.16001 0.16011 0.16056 0.17728 0.21944 0.22381 0.22641 0.23922 0.24512 0.24820 0.28164 0.29467 0.33157 0.34380 0.34607 0.34643 0.34790 0.34833 0.34983 0.36369 0.36750 0.37707 0.40070 0.40823 0.41462 0.42487 0.43662 0.45363 0.46621 0.49430 0.50566 0.51187 0.54048 RFO step: Lambda=-8.88705326D-07. 1 2 0.00038595 0.00000020 0.00000038 0.00000033 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 2.68026 2.64982 2.63654 2.68714 2.57202 2.55286 2.72226 2.73085 2.68495 2.74923 2.69292 2.59717 2.06693 2.06272 2.65347 2.06792 2.65303 2.07159 2.05257 2.69061 2.06936 2.06955 2.13860 1.83328 2.31130 1.86498 1.88388 2.05748 2.09877 2.12694 2.08433 2.07223 2.12663 1.91670 2.08577 2.28071 2.12338 2.08555 2.07426 2.07681 2.04145 2.16493 2.09181 2.07116 2.12022 2.10359 2.07996 2.09963 1.92594 2.16883 2.18841 2.10076 2.09250 2.08993 2.09921 2.09407 2.08991 -3.14121 -0.00002 0.00078 -3.14122 -0.00002 -3.14144 3.14106 -0.00037 -0.00097 3.14134 3.14108 0.00020 -0.00028 -0.00032 -3.14145 0.00080 -3.14152 -0.00003 -3.14159 3.14148 -0.00008 0.00004 3.14113 -3.14147 -0.00038 0.00007 -3.14156 3.14158 -0.00004 -0.00001 3.14151 3.14155 -0.00012 0.00004 -3.14158 -3.14152 0.00004 0.00003 3.14144 -3.14148 -0.00007 -0.00002 3.14156 -3.14158 0.00001 0.00001 3.14158 -3.14156 0.00001 -0.00002 -3.14159 3.14158 0.00001 -0.00014 -0.00001 0.00018 -0.00021 -0.00005 -0.00015 -0.00006 0.00006 0.00010 0.00008 0.00010 0.00002 0.00001 0.00000 0.00009 0.00000 0.00007 0.00003 0.00002 0.00012 0.00002 0.00003 0.00005 -0.00010 0.00005 0.00030 -0.00025 0.00002 0.00002 -0.00005 0.00000 0.00003 -0.00003 -0.00013 -0.00003 0.00016 -0.00006 -0.00006 0.00011 0.00001 -0.00007 0.00006 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00001 0.00017 -0.00013 -0.00004 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00002 0.00000 -0.00001 0.00002 0.00001 0.00005 0.00001 0.00003 -0.00001 0.00002 0.00001 -0.00001 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 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 -0.00021 -0.00010 -0.00020 -0.00031 0.00023 0.00016 0.00022 -0.00017 0.00010 -0.00007 0.00007 0.00018 0.00001 0.00000 0.00007 0.00000 0.00008 0.00005 0.00004 0.00011 0.00004 0.00003 -0.00009 0.00010 -0.00001 0.00019 -0.00019 -0.00004 -0.00005 0.00010 -0.00008 0.00001 0.00008 -0.00019 0.00018 0.00001 -0.00003 0.00024 -0.00021 0.00006 0.00004 -0.00010 0.00001 -0.00007 0.00006 0.00003 -0.00005 0.00002 0.00008 0.00006 -0.00014 0.00004 -0.00002 -0.00002 -0.00004 0.00001 0.00002 -0.00008 -0.00001 -0.00019 -0.00012 0.00001 -0.00004 0.00015 0.00011 0.00033 0.00006 0.00021 -0.00006 0.00021 0.00000 -0.00009 -0.00034 -0.00007 0.00001 0.00000 0.00002 0.00002 0.00000 0.00009 -0.00001 0.00008 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00005 -0.00003 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00011 0.00065 -0.00046 -0.00037 -0.00041 -0.00054 0.00029 0.00007 0.00030 0.00007 -0.00027 0.00000 0.00001 0.00001 -0.00001 -0.00003 -0.00001 -0.00003 0.00009 -0.00001 0.00003 0.00028 -0.00039 0.00011 0.00076 -0.00050 0.00015 0.00017 -0.00032 0.00018 0.00007 -0.00025 -0.00026 -0.00041 0.00067 -0.00015 -0.00081 0.00096 -0.00005 -0.00050 0.00055 -0.00011 0.00018 -0.00007 -0.00013 0.00014 -0.00001 0.00040 -0.00066 0.00027 -0.00007 0.00011 -0.00003 0.00008 0.00000 -0.00008 -0.00069 0.00008 -0.00125 -0.00048 0.00001 -0.00022 0.00074 0.00051 0.00099 0.00047 0.00035 -0.00017 -0.00041 0.00103 0.00015 -0.00039 0.00014 0.00006 -0.00001 0.00021 0.00014 -0.00012 0.00084 -0.00027 0.00069 -0.00013 -0.00008 0.00002 0.00008 0.00003 0.00010 0.00011 0.00018 -0.00005 -0.00001 -0.00013 -0.00009 -0.00007 0.00018 -0.00014 0.00012 0.00005 0.00005 -0.00001 -0.00001 -0.00003 0.00002 -0.00007 -0.00002 0.00003 -0.00002 0.00003 -0.00002 -0.00013 0.00001 0.00045 -0.00077 -0.00014 -0.00024 -0.00032 0.00012 0.00017 0.00023 0.00014 -0.00009 0.00001 0.00001 0.00008 -0.00001 0.00005 0.00004 0.00001 0.00019 0.00003 0.00005 0.00019 -0.00029 0.00011 0.00095 -0.00069 0.00011 0.00011 -0.00022 0.00009 0.00008 -0.00017 -0.00045 -0.00022 0.00067 -0.00018 -0.00057 0.00075 0.00001 -0.00045 0.00044 -0.00010 0.00011 -0.00001 -0.00011 0.00009 0.00002 0.00048 -0.00060 0.00013 -0.00003 0.00008 -0.00005 0.00004 0.00001 -0.00006 -0.00077 0.00007 -0.00144 -0.00059 0.00002 -0.00026 0.00090 0.00061 0.00132 0.00052 0.00055 -0.00024 -0.00020 0.00103 0.00006 -0.00073 0.00008 0.00007 -0.00001 0.00023 0.00015 -0.00012 0.00093 -0.00028 0.00077 -0.00015 -0.00008 0.00002 0.00009 0.00002 0.00012 0.00011 0.00020 -0.00006 -0.00001 -0.00014 -0.00010 -0.00007 0.00023 -0.00017 0.00014 0.00005 0.00006 -0.00002 -0.00001 -0.00003 0.00003 -0.00008 -0.00002 0.00004 -0.00002 0.00003 -0.00002 2.68013 2.64983 2.63699 2.68637 2.57188 2.55262 2.72194 2.73097 2.68513 2.74946 2.69306 2.59707 2.06693 2.06274 2.65355 2.06791 2.65308 2.07163 2.05258 2.69080 2.06939 2.06960 2.13879 1.83299 2.31140 1.86593 1.88319 2.05759 2.09888 2.12671 2.08442 2.07231 2.12645 1.91625 2.08555 2.28139 2.12320 2.08498 2.07501 2.07682 2.04099 2.16537 2.09171 2.07127 2.12021 2.10349 2.08004 2.09965 1.92642 2.16823 2.18854 2.10073 2.09258 2.08988 2.09925 2.09408 2.08985 3.14121 0.00005 -0.00066 3.14138 0.00001 3.14149 -3.14123 0.00025 0.00035 -3.14132 -3.14155 -0.00003 -0.00048 0.00071 -3.14139 0.00007 -3.14145 0.00004 3.14158 -3.14147 0.00008 -0.00007 -3.14112 3.14143 0.00039 -0.00008 3.14155 -3.14158 0.00004 0.00002 -3.14156 -3.14153 0.00008 -0.00003 3.14159 3.14152 -0.00005 -0.00004 -3.14151 3.14154 0.00006 0.00003 -3.14156 3.14159 0.00000 -0.00002 -3.14158 3.14155 -0.00001 0.00002 3.14158 -3.14157 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000304 0.000067 0.002044 0.000386 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.952430e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 2 3 4 4 4 5 5 7 7 8 9 9 10 10 11 12 12 13 6 8 11 3 6 11 5 6 9 7 10 8 14 15 12 16 13 17 18 13 19 20 1.4183 1.4022 1.3952 1.422 1.3611 1.3509 1.4406 1.4451 1.4208 1.4548 1.425 1.3744 1.0938 1.0915 1.4042 1.0943 1.4039 1.0962 1.0862 1.4238 1.0951 1.0952 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 6 6 8 3 2 5 5 6 4 4 7 1 1 2 5 5 8 1 1 7 4 4 12 5 5 13 1 1 3 9 9 13 10 10 12 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 8 11 11 6 11 6 9 9 7 10 10 2 4 4 8 14 14 7 15 15 12 16 16 13 17 17 3 18 18 13 19 19 12 20 20 122.533 105.0393 132.4277 106.8553 107.9382 117.8848 120.2506 121.8646 119.4231 118.7301 121.8468 109.8188 119.5059 130.6753 121.6607 119.493 118.8463 118.9925 116.9662 124.0413 119.8517 118.6686 121.4797 120.5271 119.1728 120.3001 110.3483 124.2647 125.3869 120.3646 119.8914 119.744 120.2759 119.9813 119.7429 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 8 8 11 11 6 6 11 11 6 6 8 8 6 3 3 2 2 6 6 9 9 5 5 9 9 5 5 6 6 4 4 10 10 4 4 7 7 5 5 14 14 4 4 16 16 5 5 17 17 9 9 19 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 6 6 6 6 8 8 8 8 11 11 11 11 3 6 6 11 11 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 8 8 8 8 12 12 12 12 13 13 13 13 13 13 13 2 4 2 4 7 15 7 15 3 18 3 18 11 1 4 1 18 7 10 7 10 1 2 1 2 12 16 12 16 8 14 8 14 13 17 13 17 1 15 1 15 13 19 13 19 12 20 12 20 10 20 10 180.0221 -0.0012 0.0449 180.0216 -0.001 180.0088 -180.0307 -0.021 -0.0555 -180.0143 -180.0295 0.0116 -0.0163 -0.0186 -179.9918 0.0457 -179.9961 -0.0017 180.0 -180.0062 -0.0045 0.0024 -180.0265 180.007 -0.0219 0.004 180.0021 -180.0007 -0.0026 -0.0005 -180.0049 -180.0022 -0.0067 0.0022 180.0007 180.0039 0.0024 0.0018 -180.0087 180.0062 -0.0042 -0.0012 -180.0016 180.0008 0.0003 0.0006 -180.0008 180.0021 0.0006 -0.0011 180.0003 -180.0007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 162.12709999999998 AuxInfo=1/0/N:13,12,10,9,7,8,11,5,4,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2/rA:20NN2N2C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;s2;;s4;s1s2s4;s5;s1s7;s4;s5;s1s3;s9;s10s12;s7;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.261235 0.000000 2.240955 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0.90915 -2.43320 0.00898 -0.05165 0.05162 -0.00312 -0.09638 0.07065 -0.02386 0.02502 0.08791 0.00869 -0.02082 -0.01299 0.00015 0.00959 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.15927 0.83096 0.83854 0.71353 1.00201 0.99750 1.07591 0.10923 0.11700 0.41131 1.15995 0.83002 0.90576 0.78495 0.84348 1.12899 0.89168 -0.02699 0.29364 0.28249 1.16000 0.83006 0.90969 0.79766 1.00719 0.99342 0.85044 0.14472 0.11372 0.28647 1.17428 0.81378 0.75409 0.44181 0.90256 0.94029 0.79576 -0.06779 -0.21733 0.20904 1.17431 0.81388 0.75535 0.41725 0.93110 0.90931 0.78375 -0.12900 -0.24973 0.21320 1.17440 0.81379 0.77478 0.34788 0.92392 0.78487 0.85337 -0.04262 0.10376 0.22632 1.17432 0.81402 0.75030 0.54212 0.92509 0.93701 0.77789 0.03312 0.13385 0.24340 1.17433 0.81422 0.75845 0.46913 0.95274 0.83426 0.81957 0.07215 0.08637 0.22703 1.17434 0.81400 0.75375 0.55350 0.93204 0.94665 0.75045 0.06133 0.16509 0.21800 1.17435 0.81402 0.75370 0.53364 0.91920 0.94865 0.76244 0.06939 0.17861 0.24333 1.17439 0.81422 0.78050 0.41695 0.84016 0.87790 0.86364 0.11790 0.09947 0.23839 1.17439 0.81412 0.75656 0.52163 0.93623 0.93546 0.74883 0.02360 0.07968 0.23827 1.17438 0.81413 0.75621 0.51840 0.94968 0.91975 0.75213 0.15535 -0.04290 0.23689 0.51328 0.24830 0.51260 0.23348 0.51118 0.21110 0.51822 0.24342 0.51126 0.21248 0.51734 0.24274 0.51781 0.24568 3.1846 5.2123 -0.0002 6.1082 -70.3444 -70.2305 -78.6936 -14.5699 0.0027 0.0001 2.7451 2.8590 -5.6041 -14.5699 0.0027 0.0001 41.7422 24.9622 0.0174 22.0226 40.3941 0.0008 -6.9801 -3.2893 0.0042 -0.0030 -1918.1294 -742.7882 -83.9110 -148.6666 0.0420 -52.6357 -0.0040 -0.0041 0.0031 -464.4946 -385.3773 -163.3037 0.0184 0.0058 6.9934 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.12709999999998 AuxInfo=1/0/N:13,12,10,9,7,8,11,5,4,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2/rA:20NN2N2C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;s2;;s4;s1s2s4;s5;s1s7;s4;s5;s1s3;s9;s10s12;s7;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.274456 0.000000 2.254403 1.421974 0.000000 2.473646 2.550427 3.661797 0.000000 2.817659 3.788296 4.641732 1.440557 0.000000 1.418332 1.361055 2.235360 1.445101 2.471998 0.000000 2.392337 4.170047 4.597079 2.500169 1.454829 2.831136 0.000000 1.402226 3.605818 3.633055 2.885147 2.470705 2.473261 1.374362 0.000000 3.785823 3.087199 4.446605 1.420816 2.481164 2.504972 3.803351 4.305856 0.000000 4.242691 5.004501 5.993536 2.465655 1.425032 3.772693 2.516956 3.773581 2.841418 0.000000 1.395199 2.242822 1.350914 3.605137 4.186321 2.232756 3.746959 2.559805 4.732441 5.608125 0.000000 4.917800 4.487299 5.828519 2.444681 2.845596 3.780003 4.300154 5.140555 1.404155 2.452305 6.006185 0.000000 5.101855 5.283488 6.486214 2.831115 2.456451 4.275671 3.797678 4.927126 2.453593 1.403925 6.373286 1.423808 0.000000 3.381943 5.261317 5.625124 3.487872 2.208995 3.924898 1.093770 2.129721 4.684972 2.757369 4.669830 4.944389 4.154939 0.000000 2.132099 4.403950 4.115099 3.974697 3.485500 3.431964 2.181722 1.091545 5.395503 4.694049 2.839059 6.218406 5.926994 2.513672 0.000000 4.131096 2.782498 4.204470 2.169794 3.463676 2.721830 4.668336 4.933734 1.094296 3.935559 4.796968 2.184927 3.455129 5.627581 5.994979 0.000000 4.871476 5.945288 6.816811 3.458673 2.180686 4.649687 2.741224 4.110534 3.937654 1.096236 6.265784 3.448212 2.173871 2.526730 4.859950 5.031782 0.000000 2.198358 3.294898 2.168913 4.599134 4.995591 3.283393 4.293365 2.955951 5.788329 6.417018 1.086174 7.028771 7.297721 5.064363 2.818003 5.882674 6.960875 0.000000 5.899535 5.172968 6.570299 3.438016 3.940616 4.669538 5.395211 6.211830 2.168729 3.440154 6.899978 1.095059 2.184824 6.022613 7.295003 2.521373 4.347764 7.950852 0.000000 6.169060 6.362155 7.579620 3.926238 3.448376 5.370827 4.683484 5.899106 3.441223 2.169568 7.458139 2.184893 1.095158 4.858723 6.854053 4.357658 2.504278 8.367278 2.510412 0.000000 1.8496332 0.6722595 0.4930557 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= 142 142 142 142 142 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 22449 LenC2= 4058 LenP2D= 14637. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 6.40D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 142 142 142 142 142 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -548.613830478808 -548.597580137948 0.016250340860 -548.731691646060 -0.134111508112 -548.743389016562 -0.011697370502 -548.764126721830 -0.020737705268 -548.766858197334 -0.002731475504 -548.767076609965 -0.000218412631 -548.767085581581 -0.000008971616 -548.767089496864 -0.000003915283 -548.767205318854 -0.000115821990 -548.767205430619 -0.000000111764 -548.767205497212 -0.000000066593 -548.767205557716 -0.000000060504 -548.767205568204 -0.000000010489 -548.767205568553 -0.000000000349 -548.767205568599 -0.000000000046 -548.767205568613 -0.000000000013 -548.767205569 17 5.464891422536e+02 -2.695048661737e+03 8.901391688665e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 939524096 MDV= 884939551 LenX= 884939551 LenY= 884918374 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.25292612e+00 2.05067450e+00 -8.69747027e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.004755967 -0.001347420 -0.000014816 0.045668870 -0.017634786 0.000135837 -0.047651845 0.015178920 -0.000157959 -0.014792799 -0.010625431 -0.000011237 -0.002174024 0.013352586 0.000009057 -0.010104584 0.012443692 -0.000079444 0.016860618 0.000989491 -0.000009468 -0.017238601 -0.006737118 -0.000003360 -0.009462646 -0.009400241 0.000001249 -0.000746530 0.008217444 -0.000009964 0.024098741 -0.004276902 0.000120777 0.008767699 -0.006945011 0.000004061 0.012998412 -0.001451704 0.000005977 -0.001784973 0.002501690 0.000007169 -0.000092379 0.000010989 -0.000002497 -0.000797525 0.000075796 0.000001225 0.001504460 0.004351601 0.000001320 -0.005379056 0.003435570 0.000006916 0.001733231 -0.002945040 -0.000005240 0.003348899 0.000805874 0.000000400 0.047651845 0.011223871 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -548.772871818660 -548.772914008661 -0.000042190002 -548.772909208454 0.000004800207 -548.772915634871 -0.000006426416 -548.772915748016 -0.000000113145 -548.772915775891 -0.000000027876 -548.772915777258 -0.000000001367 -548.772915777380 -0.000000000121 -548.772915777404 -0.000000000024 -548.772915777395 0.000000000008 -548.772915777 10 5.461787991872e+02 -2.687881598480e+03 8.867452834968e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 939524096 MDV= 884939551 LenX= 884939551 LenY= 884918374 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 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 -14.094847 -14.024835 -14.017210 -9.978901 -9.975055 -9.968575 -9.944069 -9.943781 -9.938036 -9.926586 -9.925113 -9.923968 -9.921785 -0.991345 -0.877491 -0.808614 -0.758037 -0.742359 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.15923 0.83096 0.84012 0.69346 1.00525 1.00282 1.08702 0.09520 0.10443 0.40701 1.16009 0.82990 0.91184 0.82066 0.81847 1.10645 0.88910 0.00016 0.29086 0.29151 1.16015 0.82993 0.91733 0.82799 0.97432 0.97990 0.84589 0.16315 0.11554 0.29290 1.17430 0.81381 0.75245 0.46063 0.89888 0.93186 0.79305 -0.06741 -0.21378 0.21249 1.17435 0.81390 0.75462 0.43402 0.92574 0.90296 0.77908 -0.13463 -0.25327 0.21584 1.17437 0.81380 0.77543 0.32658 0.92503 0.79797 0.85046 -0.04004 0.09697 0.22686 1.17433 0.81404 0.74912 0.55453 0.91648 0.93667 0.77786 0.03915 0.13121 0.24753 1.17434 0.81424 0.75878 0.46645 0.95045 0.83447 0.81805 0.07582 0.08606 0.23071 1.17437 0.81402 0.75379 0.56620 0.92486 0.94390 0.74577 0.05939 0.16249 0.22073 1.17438 0.81404 0.75288 0.55055 0.91210 0.94198 0.75882 0.06827 0.17494 0.24674 1.17436 0.81420 0.78103 0.40555 0.84687 0.88903 0.85602 0.12072 0.09005 0.23123 1.17442 0.81414 0.75635 0.53327 0.92749 0.92991 0.74494 0.02637 0.07786 0.24226 1.17442 0.81415 0.75629 0.52935 0.94426 0.91150 0.74749 0.15110 -0.03726 0.24065 0.51209 0.24936 0.51256 0.23395 0.51057 0.21206 0.51506 0.24968 0.50777 0.22066 0.51491 0.24878 0.51532 0.25075 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 N N N C C C C C C C C C C H H H H H H H -0.225485 -0.119037 -0.107100 0.243719 0.387386 0.052564 -0.340906 -0.209362 -0.365521 -0.394698 -0.209071 -0.227028 -0.231951 0.238558 0.253481 0.277372 0.235263 0.271570 0.236311 0.233934 0.00000 1.24078614e+00 2.07631072e+00 6.16416705e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1538 5.2775 0.0016 6.1480 -70.3844 -70.2541 -79.0123 -14.8315 -0.0045 -0.0025 2.8325 2.9628 -5.7953 -14.8315 -0.0045 -0.0025 43.8595 25.4410 0.0241 22.1138 41.0969 0.0249 -7.3712 -3.0565 0.0133 0.0049 -1938.3902 -747.7646 -84.6139 -150.5716 -0.0982 -52.6924 -0.0199 -0.0406 -0.0054 -468.0305 -389.7203 -165.4033 -0.0153 -0.0250 6.8780 0 -548.7729158 3.901E-9 1.144E-4 2.1058971,2.202788,-4.3086851,-11.0268543,-0.0033748,-0.0018627 C01 [X(C10H7N3)] 1.2407861 2.0763107 0.0006164 @ 0.000183785 0.000136000 0.000095366 -0.000284963 0.000447567 0.000004586 -0.000050978 -0.000107753 0.000076354 0.000037899 0.000270353 -0.000006880 -0.000070484 -0.000177081 0.000001766 0.000013259 -0.000173880 -0.000075802 -0.000102631 0.000144120 0.000001573 0.000064509 -0.000028945 0.000025124 -0.000068206 -0.000116727 0.000005721 0.000042909 0.000079062 -0.000001231 0.000048451 -0.000410021 -0.000110588 0.000022690 -0.000090672 0.000000764 0.000053536 0.000042856 -0.000000506 0.000082216 -0.000028690 -0.000005521 -0.000050304 -0.000035115 -0.000004283 0.000002427 -0.000000651 -0.000000750 0.000017267 0.000020384 0.000000117 0.000014410 0.000050013 -0.000005602 0.000016076 -0.000015508 -0.000000805 0.000028132 -0.000005311 0.000000597 162.12709999999998 AuxInfo=1/0/N:13,12,10,9,7,8,11,5,4,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2/rA:20NN2N2C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;s2;;s4;s1s2s4;s5;s1s7;s4;s5;s1s3;s9;s10s12;s7;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000266102 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C10H7N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 162.12709999999998 0 1 AuxInfo=1/0/N:13,12,10,9,7,8,11,5,4,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2/rA:20NN2N2C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;s2;;s4;s1s2s4;s5;s1s7;s4;s5;s1s3;s9;s10s12;s7;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28944.inp" -scrdir="/scratch/" chk=000266102-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 000266102 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000437 0.000114 0.001574 0.000478 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.651104e-07 Optimization completed. -- Stationary point found. 1 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 706.1846120287 144 340 144 44 44 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.12709999999998 AuxInfo=1/0/N:13,12,10,9,7,8,11,5,4,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2/rA:20NN2N2C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;s2;;s4;s1s2s4;s5;s1s7;s4;s5;s1s3;s9;s10s12;s7;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.274456 0.000000 2.254404 1.421973 0.000000 2.473647 2.550428 3.661797 0.000000 2.817660 3.788296 4.641733 1.440557 0.000000 1.418332 1.361056 2.235360 1.445101 2.471998 0.000000 2.392337 4.170047 4.597079 2.500169 1.454829 2.831135 0.000000 1.402225 3.605817 3.633055 2.885147 2.470706 2.473260 1.374362 0.000000 3.785823 3.087199 4.446605 1.420815 2.481164 2.504971 3.803350 4.305855 0.000000 4.242691 5.004501 5.993536 2.465655 1.425032 3.772692 2.516955 3.773582 2.841418 0.000000 1.395198 2.242822 1.350914 3.605137 4.186321 2.232755 3.746959 2.559804 4.732440 5.608125 0.000000 4.917800 4.487299 5.828519 2.444681 2.845596 3.780002 4.300153 5.140555 1.404154 2.452305 6.006184 0.000000 5.101855 5.283489 6.486215 2.831115 2.456451 4.275670 3.797678 4.927126 2.453594 1.403925 6.373286 1.423808 0.000000 3.381943 5.261317 5.625124 3.487872 2.208995 3.924897 1.093770 2.129721 4.684971 2.757369 4.669829 4.944389 4.154939 0.000000 2.132099 4.403950 4.115099 3.974697 3.485500 3.431963 2.181722 1.091545 5.395502 4.694049 2.839058 6.218406 5.926993 2.513672 0.000000 4.131096 2.782498 4.204470 2.169794 3.463676 2.721830 4.668336 4.933734 1.094296 3.935560 4.796967 2.184926 3.455130 5.627581 5.994978 0.000000 4.871476 5.945289 6.816812 3.458674 2.180687 4.649687 2.741225 4.110535 3.937654 1.096236 6.265784 3.448212 2.173871 2.526730 4.859950 5.031782 0.000000 2.198357 3.294897 2.168914 4.599134 4.995591 3.283394 4.293365 2.955950 5.788328 6.417017 1.086174 7.028770 7.297721 5.064363 2.818003 5.882674 6.960875 0.000000 5.899536 5.172969 6.570300 3.438016 3.940616 4.669538 5.395212 6.211831 2.168730 3.440154 6.899978 1.095060 2.184825 6.022613 7.295003 2.521374 4.347764 7.950852 0.000000 6.169060 6.362155 7.579619 3.926237 3.448376 5.370826 4.683483 5.899106 3.441222 2.169568 7.458139 2.184893 1.095158 4.858723 6.854052 4.357658 2.504278 8.367277 2.510412 0.000000 C10H7N3 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 0 162.12709999999998 AuxInfo=1/0/N:13,12,10,9,7,8,11,5,4,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2/rA:20NN2N2C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;s2;;s4;s1s2s4;s5;s1s7;s4;s5;s1s3;s9;s10s12;s7;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;; 1.8496335 0.6722595 0.4930557 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= 22449 LenC2= 4058 LenP2D= 14637. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 6.40D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 142 142 142 142 142 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -548.629362512833 -548.614896734570 0.014465778262 -548.737525334078 -0.122628599507 -548.744875579359 -0.007350245281 -548.769353662780 -0.024478083421 -548.772529921564 -0.003176258784 -548.772776737637 -0.000246816074 -548.772786986137 -0.000010248500 -548.772792598622 -0.000005612485 -548.772905146689 -0.000112548068 -548.772905226051 -0.000000079362 -548.772905332333 -0.000000106282 -548.772905412928 -0.000000080595 -548.772905430683 -0.000000017755 -548.772905431250 -0.000000000567 -548.772905431328 -0.000000000079 -548.772905431344 -0.000000000015 -548.772905431 17 5.461788581752e+02 -2.687881674410e+03 8.867452987752e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109022. IVT= 82762 IEndB= 82762 NGot= 939524096 MDV= 884939315 LenX= 884939315 LenY= 884918138 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= 10440 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56032370. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 6.98D-15 1.59D-09 XBig12= 6.21D+02 1.26D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 6.98D-15 1.59D-09 XBig12= 1.15D+02 1.72D+00. 60 vectors produced by pass 2 Test12= 6.98D-15 1.59D-09 XBig12= 9.46D-01 1.09D-01. 60 vectors produced by pass 3 Test12= 6.98D-15 1.59D-09 XBig12= 5.80D-04 2.70D-03. 51 vectors produced by pass 4 Test12= 6.98D-15 1.59D-09 XBig12= 1.30D-07 4.98D-05. 12 vectors produced by pass 5 Test12= 6.98D-15 1.59D-09 XBig12= 2.17D-11 5.36D-07. 2 vectors produced by pass 6 Test12= 6.98D-15 1.59D-09 XBig12= 2.47D-15 5.11D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 305 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.090 -3.712 133.270 0.003 0.004 49.057 435.736 2.483 308.575 0.013 0.021 74.263 (Enter /mnt/data/applications/G09/g09/l716.exe) PT747.400S Sun Mar 4 10:38:08 2018 -14.09485 -14.02483 -14.01721 -9.97890 -9.97506 -9.96857 -9.94407 -9.94378 -9.93804 -9.92659 -9.92511 -9.92397 -9.92179 -0.99135 -0.87749 -0.80861 -0.75804 -0.74236 -0.69745 -0.69107 -0.61142 -0.60568 -0.57968 -0.55043 -0.51448 -0.49474 -0.46848 -0.44486 -0.43601 -0.43402 -0.40946 -0.40167 -0.39358 -0.37905 -0.35495 -0.32893 -0.32308 -0.32066 -0.27840 -0.26997 -0.25795 -0.22407 -0.21300 -0.20954 -0.08642 -0.07637 -0.03454 -0.00565 0.01818 0.07164 0.08413 0.09215 0.10341 0.10757 0.11284 0.12013 0.12426 0.13616 0.15776 0.16809 0.17859 0.20519 0.21019 0.21396 0.22514 0.24292 0.25484 0.26128 0.26285 0.26619 0.28936 0.28940 0.30929 0.31434 0.32311 0.33896 0.33991 0.34638 0.35213 0.35803 0.36421 0.36693 0.39787 0.39903 0.40750 0.40971 0.41097 0.42255 0.43918 0.45632 0.46573 0.47326 0.48447 0.50529 0.52242 0.54432 0.55037 0.57670 0.58824 0.60345 0.61806 0.62901 0.65505 0.67180 0.67345 0.69870 0.72091 0.73746 0.76671 0.81407 0.84747 0.87026 0.87724 0.92658 0.94003 0.96789 0.98187 1.01941 1.04125 1.10336 1.10780 1.13919 1.16324 1.19448 1.20237 1.26162 1.32182 1.38085 1.42626 1.45159 1.51131 22.25105 22.44800 22.46410 22.52109 22.56007 22.62230 22.65525 22.69637 22.70060 22.76452 31.42409 31.47885 31.54417 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 N N N C C C C C C C C C C H H H H H H H -0.225476 -0.119041 -0.107094 0.243778 0.387384 0.052532 -0.340912 -0.209397 -0.365556 -0.394694 -0.209035 -0.227022 -0.231953 0.238561 0.253492 0.277376 0.235263 0.271550 0.236308 0.233936 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 N N N C C C C C C C C C C -0.225476 -0.119041 -0.107094 0.243778 0.387384 0.052532 -0.102352 0.044095 -0.088180 -0.159431 0.062515 0.009285 0.001983 0.00000 1.20161203e+00 2.09921128e+00 6.16040495e-04 1.99089630e+02 -3.71169020e+00 1.33269641e+02 3.18006374e-03 4.14843246e-03 4.90574693e+01 -8.5439 -0.0007 -0.0004 0.0003 5.4594 7.7811 114.3670 139.2475 237.6621 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 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